iterations/neb0_image08_iter30_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 14:55:45
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.859 0.542 0.439- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.306- 44 1.68 9 2.35 5 2.37 26 2.38
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.349 0.661 0.518- 76 1.62 43 1.66 80 1.73 74 1.73 78 1.75
12 0.850 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 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.38 37 2.38
17 0.102 0.543 0.822- 48 1.61 16 2.38 36 2.39 20 2.40
18 0.851 0.464 0.560- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.542 0.436- 43 1.61 27 2.37 6 2.38 38 2.40
27 0.607 0.541 0.311- 52 1.68 26 2.37 30 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.37 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.198- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 33 2.36 34 2.36 40 2.37
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.39
37 0.600 0.541 0.821- 56 1.64 36 2.38 40 2.38 16 2.38
38 0.351 0.464 0.561- 23 2.37 40 2.38 20 2.38 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.595 0.662 0.745- 77 1.59 75 1.59 56 1.66 74 1.69
43 0.353 0.596 0.517- 26 1.61 11 1.66
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.115 0.603 0.780- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.537- 66 0.99 5 1.64
52 0.615 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.744- 37 1.64 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.092 0.626 0.706- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.950 0.622 0.530- 51 0.99
67 0.515 0.595 0.151- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.441 0.751 0.651- 79 0.98
74 0.443 0.688 0.650- 42 1.69 11 1.73
75 0.791 0.679 0.720- 42 1.59
76 0.274 0.680 0.385- 11 1.62
77 0.546 0.680 0.881- 42 1.59
78 0.138 0.665 0.579- 11 1.75
79 0.435 0.790 0.661- 73 0.98
80 0.560 0.676 0.471- 11 1.73
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)
0.849325940 0.307800100 0.062590070
0.849886930 0.385258400 0.444394870
0.099237170 0.307518950 0.192592000
0.099238760 0.383545740 0.317592320
0.858857130 0.542351430 0.438588230
0.103681130 0.537796220 0.305806480
0.847649230 0.458941080 0.066370500
0.845647790 0.229854980 0.442210240
0.099405540 0.458667640 0.192462790
0.095409530 0.229102100 0.313699490
0.349472750 0.661241270 0.517975150
0.849830850 0.308093820 0.564961240
0.849474050 0.384488890 0.939088770
0.099526780 0.309264650 0.694515330
0.100286430 0.387730550 0.813068760
0.851583330 0.537251040 0.950590570
0.102288410 0.542576520 0.821894220
0.850936250 0.464335230 0.560272910
0.845659300 0.229121780 0.942588060
0.100652970 0.466098020 0.690857690
0.095795410 0.230259830 0.814893360
0.349327480 0.307811460 0.062714420
0.349862650 0.384973580 0.443462880
0.599396260 0.308003440 0.192563830
0.600461330 0.383936080 0.318106650
0.353182170 0.542077330 0.435683260
0.606762610 0.540728400 0.310878050
0.353283450 0.458893080 0.068368750
0.345333250 0.229553770 0.442033700
0.602104380 0.460545390 0.198156980
0.595571460 0.229547310 0.313892480
0.348921780 0.307838910 0.564719230
0.350854250 0.384668730 0.939767260
0.599261350 0.308553770 0.693563170
0.600093360 0.386625310 0.812193600
0.352449340 0.536999410 0.952639070
0.600372790 0.540679960 0.820985900
0.351173160 0.464098420 0.560993760
0.345793720 0.229127310 0.942730320
0.601306060 0.464767850 0.691294300
0.595647420 0.229860810 0.814659670
0.594805660 0.661556120 0.744968530
0.352993760 0.595529170 0.516888300
0.112794380 0.589464750 0.209184320
0.334611790 0.178059700 0.540491810
0.084300310 0.177357450 0.215944710
0.363653190 0.589274480 0.046549450
0.114542760 0.603307430 0.779993910
0.334541010 0.177599600 0.041071500
0.084697670 0.179658440 0.713990170
0.867722260 0.591813760 0.536547760
0.615324130 0.591238310 0.211212740
0.834376950 0.178453870 0.540901000
0.584758120 0.177875340 0.215917380
0.861541170 0.589907560 0.043721990
0.596697700 0.596201580 0.743919410
0.834597450 0.177597900 0.040921510
0.584482090 0.179021150 0.714399080
0.012825640 0.594076350 0.149627050
0.933535040 0.175223160 0.601133500
0.183311080 0.173830440 0.155820620
0.263333940 0.593944790 0.106469130
0.092090580 0.625635090 0.705823960
0.933585090 0.173999150 0.101065450
0.184232370 0.175877990 0.654227760
0.949645390 0.621695920 0.529514430
0.514785140 0.595003250 0.151458760
0.433640540 0.174696050 0.600752720
0.683703820 0.174273440 0.155750700
0.763168580 0.594259910 0.105126150
0.433565860 0.174122950 0.101207820
0.683825870 0.175534520 0.654371640
0.440945180 0.751099430 0.651200290
0.442920300 0.687541650 0.649562560
0.791301420 0.679435570 0.720330980
0.274437470 0.679570560 0.385358510
0.546329170 0.680001690 0.881399190
0.138426210 0.664945080 0.579345190
0.435413860 0.789546160 0.660533530
0.559575810 0.675615960 0.471127560
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)
0.84932594 0.30780010 0.06259007
0.84988693 0.38525840 0.44439487
0.09923717 0.30751895 0.19259200
0.09923876 0.38354574 0.31759232
0.85885713 0.54235143 0.43858823
0.10368113 0.53779622 0.30580648
0.84764923 0.45894108 0.06637050
0.84564779 0.22985498 0.44221024
0.09940554 0.45866764 0.19246279
0.09540953 0.22910210 0.31369949
0.34947275 0.66124127 0.51797515
0.84983085 0.30809382 0.56496124
0.84947405 0.38448889 0.93908877
0.09952678 0.30926465 0.69451533
0.10028643 0.38773055 0.81306876
0.85158333 0.53725104 0.95059057
0.10228841 0.54257652 0.82189422
0.85093625 0.46433523 0.56027291
0.84565930 0.22912178 0.94258806
0.10065297 0.46609802 0.69085769
0.09579541 0.23025983 0.81489336
0.34932748 0.30781146 0.06271442
0.34986265 0.38497358 0.44346288
0.59939626 0.30800344 0.19256383
0.60046133 0.38393608 0.31810665
0.35318217 0.54207733 0.43568326
0.60676261 0.54072840 0.31087805
0.35328345 0.45889308 0.06836875
0.34533325 0.22955377 0.44203370
0.60210438 0.46054539 0.19815698
0.59557146 0.22954731 0.31389248
0.34892178 0.30783891 0.56471923
0.35085425 0.38466873 0.93976726
0.59926135 0.30855377 0.69356317
0.60009336 0.38662531 0.81219360
0.35244934 0.53699941 0.95263907
0.60037279 0.54067996 0.82098590
0.35117316 0.46409842 0.56099376
0.34579372 0.22912731 0.94273032
0.60130606 0.46476785 0.69129430
0.59564742 0.22986081 0.81465967
0.59480566 0.66155612 0.74496853
0.35299376 0.59552917 0.51688830
0.11279438 0.58946475 0.20918432
0.33461179 0.17805970 0.54049181
0.08430031 0.17735745 0.21594471
0.36365319 0.58927448 0.04654945
0.11454276 0.60330743 0.77999391
0.33454101 0.17759960 0.04107150
0.08469767 0.17965844 0.71399017
0.86772226 0.59181376 0.53654776
0.61532413 0.59123831 0.21121274
0.83437695 0.17845387 0.54090100
0.58475812 0.17787534 0.21591738
0.86154117 0.58990756 0.04372199
0.59669770 0.59620158 0.74391941
0.83459745 0.17759790 0.04092151
0.58448209 0.17902115 0.71439908
0.01282564 0.59407635 0.14962705
0.93353504 0.17522316 0.60113350
0.18331108 0.17383044 0.15582062
0.26333394 0.59394479 0.10646913
0.09209058 0.62563509 0.70582396
0.93358509 0.17399915 0.10106545
0.18423237 0.17587799 0.65422776
0.94964539 0.62169592 0.52951443
0.51478514 0.59500325 0.15145876
0.43364054 0.17469605 0.60075272
0.68370382 0.17427344 0.15575070
0.76316858 0.59425991 0.10512615
0.43356586 0.17412295 0.10120782
0.68382587 0.17553452 0.65437164
0.44094518 0.75109943 0.65120029
0.44292030 0.68754165 0.64956256
0.79130142 0.67943557 0.72033098
0.27443747 0.67957056 0.38535851
0.54632917 0.68000169 0.88139919
0.13842621 0.66494508 0.57934519
0.43541386 0.78954616 0.66053353
0.55957581 0.67561596 0.47112756
position of ions in cartesian coordinates (Angst):
6.50846961 7.79540689 0.67830486
6.51276853 9.75713129 4.81602275
0.76046436 7.78828643 2.08716958
0.76047654 9.71375612 3.44183055
6.58150807 13.73570079 4.75309468
0.79451887 13.62033463 3.31410433
6.49562081 11.62323358 0.71927436
6.48028358 5.82135319 4.79234735
0.76175459 11.61630838 2.08576930
0.73113277 5.80228561 3.39964293
2.67804463 16.74672865 5.61343137
6.51233879 7.80284570 6.12263185
6.50960459 9.73764253 10.17714916
0.76268367 7.83249838 7.52664321
0.76850494 9.81974146 8.81143755
6.52576822 13.60652729 10.30179716
0.78384631 13.74140146 8.90708135
6.52080958 11.75984690 6.07182320
6.48037178 5.80278402 10.21507188
0.77131377 11.80449167 7.48700441
0.73408981 5.83160651 8.83121121
2.67693141 7.79569460 0.67965248
2.68103247 9.74991788 4.80592253
4.59323348 7.80055672 2.08686429
4.60139522 9.72364195 3.44740447
2.70647029 13.72875888 4.72161277
4.64968256 13.69459560 3.36906626
2.70724641 11.62201792 0.74092992
2.64632323 5.81372469 4.79043414
4.61398607 11.66386466 2.14747871
4.56392366 5.81356108 3.40173442
2.67382249 7.79638980 6.12000912
2.68863120 9.74219719 10.18450214
4.59219965 7.81449449 7.51632440
4.59857543 9.79174993 8.80195321
2.70085454 13.60015446 10.32399729
4.60071673 13.69336880 8.89723765
2.69107504 11.75384940 6.07963524
2.64985186 5.80292408 10.21661359
4.60786847 11.77080352 7.49173607
4.56450574 5.82150085 8.82867866
4.55805525 16.75470261 8.07341765
2.70502648 15.08249087 5.60165290
0.86435461 14.92890215 2.26698486
2.56416361 4.50957557 5.85745027
0.64600171 4.49179025 2.34024897
2.78671076 14.92408334 0.50446849
0.87775262 15.27948463 8.45299680
2.56362121 4.49792299 0.44510252
0.64904671 4.55006558 7.73769711
6.64944245 14.98839365 5.81470758
4.71529034 14.97381969 2.28896738
6.39391401 4.51955840 5.86188477
4.48105995 4.50490644 2.33995279
6.60207614 14.94011685 0.47382657
4.57255414 15.09952046 8.06204807
6.39560372 4.49787993 0.44347704
4.47894470 4.53392545 7.74212857
0.09828416 15.04569646 1.62154724
7.15377237 4.43773679 6.51464003
1.40473114 4.40246449 1.68866857
2.01795432 15.04236454 1.15383364
0.70569932 15.84495942 7.64919777
7.15415590 4.40673727 1.09527256
1.41179107 4.45432115 7.09003633
7.27722759 15.74519521 5.73848555
3.94485001 15.06917131 1.64139796
3.32303082 4.42438710 6.51051342
5.23929074 4.41368400 1.68791083
5.84823715 15.05034533 1.13927942
3.32245854 4.40987266 1.09681546
5.24022602 4.44562236 7.09159560
3.37900701 19.02249438 7.05722685
3.39414255 17.41281734 7.03947835
6.06382191 17.20752113 7.80641412
2.10304178 17.21093992 4.17623037
4.18657506 17.22185880 9.55195219
1.06077389 16.84053209 6.27851445
3.33661995 19.99620396 7.15837360
4.28808539 17.11078493 5.10573186
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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 2359
Maximum index for augmentation-charges 4216 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2104103E+04 (-0.1160490E+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 = 23882.94654781
-Hartree energ DENC = -38056.08195617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27335170
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00373350
eigenvalues EBANDS = -533.12600544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.10302428 eV
energy without entropy = 2104.09929078 energy(sigma->0) = 2104.10177978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2244889E+04 (-0.2155629E+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 = 23882.94654781
-Hartree energ DENC = -38056.08195617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27335170
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01302948
eigenvalues EBANDS = -2778.02455595
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.78623025 eV
energy without entropy = -140.79925973 energy(sigma->0) = -140.79057341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3257793E+03 (-0.3224920E+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 = 23882.94654781
-Hartree energ DENC = -38056.08195617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27335170
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02100441
eigenvalues EBANDS = -3103.76980973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.56551792 eV
energy without entropy = -466.54451351 energy(sigma->0) = -466.55851645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1226223E+02 (-0.1221225E+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 = 23882.94654781
-Hartree energ DENC = -38056.08195617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27335170
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02341033
eigenvalues EBANDS = -3116.02963124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.82774535 eV
energy without entropy = -478.80433502 energy(sigma->0) = -478.81994191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4616819E+00 (-0.4614398E+00)
number of electron 325.9999938 magnetization
augmentation part 12.2269467 magnetization
Broyden mixing:
rms(total) = 0.42872E+01 rms(broyden)= 0.42838E+01
rms(prec ) = 0.44741E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38056.08195617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.27335170
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02348392
eigenvalues EBANDS = -3116.49123951
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.28942721 eV
energy without entropy = -479.26594329 energy(sigma->0) = -479.28159923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.3161842E+02 (-0.1444938E+02)
number of electron 325.9999934 magnetization
augmentation part 9.4327347 magnetization
Broyden mixing:
rms(total) = 0.27075E+01 rms(broyden)= 0.27055E+01
rms(prec ) = 0.27640E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
0.9094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38462.64750795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.62360981
PAW double counting = 19923.79563365 -19254.87349335
entropy T*S EENTRO = 0.01454360
eigenvalues EBANDS = -2698.41221211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.67100434 eV
energy without entropy = -447.68554794 energy(sigma->0) = -447.67585220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2299328E+00 (-0.4186618E+01)
number of electron 325.9999938 magnetization
augmentation part 9.1317143 magnetization
Broyden mixing:
rms(total) = 0.13507E+01 rms(broyden)= 0.13488E+01
rms(prec ) = 0.14189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0037
1.2079 0.7996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38513.06443321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.59666424
PAW double counting = 26934.80421234 -26265.86048552
entropy T*S EENTRO = -0.01242700
eigenvalues EBANDS = -2652.19289003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.90093717 eV
energy without entropy = -447.88851017 energy(sigma->0) = -447.89679483
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) : 0.7908600E+00 (-0.7849673E+00)
number of electron 325.9999932 magnetization
augmentation part 9.0110478 magnetization
Broyden mixing:
rms(total) = 0.99247E+00 rms(broyden)= 0.98971E+00
rms(prec ) = 0.10694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0229
1.2844 1.2844 0.5000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38522.17270137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.27520104
PAW double counting = 30938.86786969 -30269.59946153
entropy T*S EENTRO = 0.00483308
eigenvalues EBANDS = -2645.31424010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.11007719 eV
energy without entropy = -447.11491027 energy(sigma->0) = -447.11168822
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.1092760E+01 (-0.9073374E+00)
number of electron 325.9999941 magnetization
augmentation part 9.4426668 magnetization
Broyden mixing:
rms(total) = 0.57479E+00 rms(broyden)= 0.56990E+00
rms(prec ) = 0.66491E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1435
2.2343 0.9635 0.9635 0.4128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38536.78141203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.52600706
PAW double counting = 32974.47422536 -32304.99819364
entropy T*S EENTRO = 0.00807874
eigenvalues EBANDS = -2631.07444520
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01731768 eV
energy without entropy = -446.02539643 energy(sigma->0) = -446.02001060
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.3562187E+00 (-0.5955993E+00)
number of electron 325.9999930 magnetization
augmentation part 9.0822391 magnetization
Broyden mixing:
rms(total) = 0.64279E+00 rms(broyden)= 0.63791E+00
rms(prec ) = 0.72466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0742
2.2758 1.0438 1.0438 0.6698 0.3379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38567.49055524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.63270831
PAW double counting = 35120.88369804 -34451.66314484
entropy T*S EENTRO = 0.01491003
eigenvalues EBANDS = -2603.57957471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.37353640 eV
energy without entropy = -446.38844643 energy(sigma->0) = -446.37850641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7019244E+00 (-0.1023932E+00)
number of electron 325.9999933 magnetization
augmentation part 9.1303036 magnetization
Broyden mixing:
rms(total) = 0.27421E+00 rms(broyden)= 0.27394E+00
rms(prec ) = 0.31081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0854
2.2675 1.3265 0.9636 0.7963 0.7963 0.3618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38572.00767873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87396013
PAW double counting = 35118.04365935 -34448.72697466
entropy T*S EENTRO = -0.03616313
eigenvalues EBANDS = -2598.64683699
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67161203 eV
energy without entropy = -445.63544889 energy(sigma->0) = -445.65955765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2137171E-01 (-0.1131451E+00)
number of electron 325.9999938 magnetization
augmentation part 9.3089118 magnetization
Broyden mixing:
rms(total) = 0.30958E+00 rms(broyden)= 0.30613E+00
rms(prec ) = 0.34941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9959
2.2889 1.3467 0.8899 0.8899 0.5896 0.5896 0.3767
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38570.47724581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81379483
PAW double counting = 34935.42006684 -34265.95798788
entropy T*S EENTRO = -0.06338041
eigenvalues EBANDS = -2600.25665332
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69298374 eV
energy without entropy = -445.62960332 energy(sigma->0) = -445.67185693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.2252351E-01 (-0.7405136E-01)
number of electron 325.9999934 magnetization
augmentation part 9.1797732 magnetization
Broyden mixing:
rms(total) = 0.16195E+00 rms(broyden)= 0.15937E+00
rms(prec ) = 0.18084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0189
2.1430 1.7806 0.9943 0.8596 0.8596 0.3791 0.5676 0.5676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38571.36130574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95687513
PAW double counting = 34958.27823434 -34288.86134863
entropy T*S EENTRO = -0.05335176
eigenvalues EBANDS = -2599.45798557
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67046023 eV
energy without entropy = -445.61710846 energy(sigma->0) = -445.65267631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2635232E-01 (-0.5368478E-01)
number of electron 325.9999938 magnetization
augmentation part 9.3054904 magnetization
Broyden mixing:
rms(total) = 0.25663E+00 rms(broyden)= 0.25501E+00
rms(prec ) = 0.29391E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
2.5757 2.5757 0.9996 0.9996 0.8828 0.8828 0.6624 0.3937 0.3937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38571.60693821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.90999723
PAW double counting = 34830.65395860 -34161.18988820
entropy T*S EENTRO = -0.06846161
eigenvalues EBANDS = -2599.22390237
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69681255 eV
energy without entropy = -445.62835094 energy(sigma->0) = -445.67399201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3137407E-01 (-0.6730674E-02)
number of electron 325.9999936 magnetization
augmentation part 9.2587616 magnetization
Broyden mixing:
rms(total) = 0.86116E-01 rms(broyden)= 0.85650E-01
rms(prec ) = 0.99860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1175
2.7052 2.3567 1.2330 0.9247 0.9247 0.8095 0.8095 0.6159 0.3978 0.3978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38572.48553582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06959632
PAW double counting = 34736.91248284 -34067.42910231
entropy T*S EENTRO = -0.07744127
eigenvalues EBANDS = -2598.48386026
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66543848 eV
energy without entropy = -445.58799722 energy(sigma->0) = -445.63962473
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1813740E-02 (-0.1633251E-02)
number of electron 325.9999935 magnetization
augmentation part 9.2263057 magnetization
Broyden mixing:
rms(total) = 0.29232E-01 rms(broyden)= 0.27191E-01
rms(prec ) = 0.30873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1195
3.0268 2.4405 0.9009 0.9009 1.1257 0.8723 0.8367 0.8367 0.5670 0.4035
0.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38573.16202499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12369054
PAW double counting = 34761.43058055 -34091.95921052
entropy T*S EENTRO = -0.07224539
eigenvalues EBANDS = -2597.85646443
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.66725222 eV
energy without entropy = -445.59500683 energy(sigma->0) = -445.64317042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3284482E-02 (-0.3707116E-03)
number of electron 325.9999935 magnetization
augmentation part 9.2369761 magnetization
Broyden mixing:
rms(total) = 0.18152E-01 rms(broyden)= 0.18114E-01
rms(prec ) = 0.21999E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1159
2.8479 2.4373 1.1778 1.1778 0.9948 0.9948 0.8584 0.8584 0.6785 0.4028
0.4028 0.5591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38573.10894431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12651839
PAW double counting = 34732.72863421 -34063.24741968
entropy T*S EENTRO = -0.07526413
eigenvalues EBANDS = -2597.92248321
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67053670 eV
energy without entropy = -445.59527258 energy(sigma->0) = -445.64544866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.1666419E-02 (-0.2744041E-03)
number of electron 325.9999936 magnetization
augmentation part 9.2438227 magnetization
Broyden mixing:
rms(total) = 0.33855E-01 rms(broyden)= 0.33817E-01
rms(prec ) = 0.39531E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1046
2.6102 2.0250 2.0250 0.9192 0.9192 1.0671 1.0671 0.8060 0.8060 0.7820
0.4029 0.4029 0.5276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38573.07588032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12666505
PAW double counting = 34741.55150744 -34072.06639871
entropy T*S EENTRO = -0.07622934
eigenvalues EBANDS = -2597.96028926
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67220312 eV
energy without entropy = -445.59597378 energy(sigma->0) = -445.64679334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) :-0.3954966E-03 (-0.6725213E-04)
number of electron 325.9999935 magnetization
augmentation part 9.2322633 magnetization
Broyden mixing:
rms(total) = 0.81726E-02 rms(broyden)= 0.78836E-02
rms(prec ) = 0.98264E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1387
2.6743 2.2617 2.2617 1.0512 1.0512 1.1014 0.8323 0.8323 0.9187 0.9187
0.6487 0.5857 0.4023 0.4023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38573.27071526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14760772
PAW double counting = 34761.93857992 -34092.46539469
entropy T*S EENTRO = -0.07450308
eigenvalues EBANDS = -2597.77659524
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67259862 eV
energy without entropy = -445.59809554 energy(sigma->0) = -445.64776426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2182183E-02 (-0.1230444E-03)
number of electron 325.9999935 magnetization
augmentation part 9.2265001 magnetization
Broyden mixing:
rms(total) = 0.93326E-02 rms(broyden)= 0.91992E-02
rms(prec ) = 0.10725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1827
2.8947 2.5205 2.5205 0.9929 0.9929 1.1439 1.1439 0.9469 0.9469 0.7936
0.7936 0.6847 0.5600 0.4025 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38573.11100899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15059104
PAW double counting = 34757.18490483 -34087.71489159
entropy T*S EENTRO = -0.07339779
eigenvalues EBANDS = -2597.93940033
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67478080 eV
energy without entropy = -445.60138302 energy(sigma->0) = -445.65031487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1861309E-02 (-0.6589735E-04)
number of electron 325.9999935 magnetization
augmentation part 9.2272507 magnetization
Broyden mixing:
rms(total) = 0.12662E-01 rms(broyden)= 0.12640E-01
rms(prec ) = 0.14549E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
3.8119 2.6184 2.3554 1.0353 1.0353 1.2083 1.2083 0.9146 0.9146 0.8146
0.8146 0.7068 0.7068 0.5570 0.4025 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38572.81255348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14281970
PAW double counting = 34742.20649096 -34072.73123596
entropy T*S EENTRO = -0.07300182
eigenvalues EBANDS = -2598.23758353
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67664211 eV
energy without entropy = -445.60364029 energy(sigma->0) = -445.65230817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7921224E-03 (-0.6065009E-04)
number of electron 325.9999935 magnetization
augmentation part 9.2334798 magnetization
Broyden mixing:
rms(total) = 0.61956E-02 rms(broyden)= 0.60357E-02
rms(prec ) = 0.70099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2323
4.2232 2.5962 2.3922 1.0171 1.0171 1.2714 1.2714 0.9071 0.9071 1.0257
0.8112 0.8112 0.4025 0.4025 0.6668 0.6668 0.5605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38572.67001846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13728812
PAW double counting = 34736.71095006 -34067.23159032
entropy T*S EENTRO = -0.07439755
eigenvalues EBANDS = -2598.37808810
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67743423 eV
energy without entropy = -445.60303669 energy(sigma->0) = -445.65263505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.4325294E-03 (-0.8547918E-05)
number of electron 325.9999935 magnetization
augmentation part 9.2326731 magnetization
Broyden mixing:
rms(total) = 0.31590E-02 rms(broyden)= 0.31585E-02
rms(prec ) = 0.35672E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3223
5.5274 2.7391 2.3826 1.7284 0.9696 0.9696 1.2179 1.2179 0.9487 0.9487
0.8807 0.8807 0.4025 0.4025 0.5563 0.6721 0.6721 0.6850
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38572.61239812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13813518
PAW double counting = 34738.33934228 -34068.85941008
entropy T*S EENTRO = -0.07414721
eigenvalues EBANDS = -2598.43781083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67786676 eV
energy without entropy = -445.60371956 energy(sigma->0) = -445.65315103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.3911082E-03 (-0.5781853E-05)
number of electron 325.9999935 magnetization
augmentation part 9.2337255 magnetization
Broyden mixing:
rms(total) = 0.73022E-02 rms(broyden)= 0.72904E-02
rms(prec ) = 0.83841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3504
6.0752 2.7735 2.4803 1.6809 1.6809 0.9772 0.9772 0.9024 0.9024 0.9447
0.9447 1.0187 0.4025 0.4025 0.7961 0.7961 0.7416 0.5570 0.6048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38572.57351662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13860583
PAW double counting = 34741.68037559 -34072.20087386
entropy T*S EENTRO = -0.07451854
eigenvalues EBANDS = -2598.47675229
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67825787 eV
energy without entropy = -445.60373933 energy(sigma->0) = -445.65341836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1408
total energy-change (2. order) :-0.8097923E-04 (-0.3281849E-05)
number of electron 325.9999935 magnetization
augmentation part 9.2314059 magnetization
Broyden mixing:
rms(total) = 0.78633E-03 rms(broyden)= 0.57351E-03
rms(prec ) = 0.64663E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3739
6.6411 2.7557 2.5485 1.7467 1.7467 0.9772 0.9772 1.0142 1.0142 1.0489
0.8906 0.8906 0.8807 0.8807 0.4025 0.4025 0.7559 0.7559 0.5583 0.5895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38572.56584198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14110844
PAW double counting = 34744.39192536 -34074.91397260
entropy T*S EENTRO = -0.07395934
eigenvalues EBANDS = -2598.48602074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67833885 eV
energy without entropy = -445.60437951 energy(sigma->0) = -445.65368574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.8512974E-04 (-0.1605402E-05)
number of electron 325.9999935 magnetization
augmentation part 9.2306283 magnetization
Broyden mixing:
rms(total) = 0.16695E-02 rms(broyden)= 0.16523E-02
rms(prec ) = 0.19034E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4029
7.0594 2.8822 2.3565 2.3565 1.4093 1.4093 0.9765 0.9765 1.0953 1.0953
0.8853 0.8853 0.8905 0.8905 0.4025 0.4025 0.8323 0.7522 0.7522 0.5570
0.5944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38572.53825069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14112529
PAW double counting = 34745.31116161 -34075.83364767
entropy T*S EENTRO = -0.07382314
eigenvalues EBANDS = -2598.51341140
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67842398 eV
energy without entropy = -445.60460084 energy(sigma->0) = -445.65381627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.4057341E-04 (-0.2799129E-06)
number of electron 325.9999935 magnetization
augmentation part 9.2308974 magnetization
Broyden mixing:
rms(total) = 0.89227E-03 rms(broyden)= 0.89198E-03
rms(prec ) = 0.10228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
7.4098 2.8461 2.6353 2.6353 1.6154 1.6154 0.9833 0.9833 1.1501 1.1501
0.8964 0.8964 0.8943 0.8943 0.4025 0.4025 0.8888 0.8888 0.7854 0.7465
0.5570 0.5923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38572.50063118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13976281
PAW double counting = 34744.89492620 -34075.41694239
entropy T*S EENTRO = -0.07389241
eigenvalues EBANDS = -2598.55010960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67846455 eV
energy without entropy = -445.60457214 energy(sigma->0) = -445.65383375
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.3650407E-04 (-0.2888939E-06)
number of electron 325.9999935 magnetization
augmentation part 9.2311752 magnetization
Broyden mixing:
rms(total) = 0.20569E-03 rms(broyden)= 0.19661E-03
rms(prec ) = 0.23715E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4640
7.6601 3.4821 2.5044 2.5044 1.8416 0.9830 0.9830 1.1434 1.1434 1.2230
1.2230 0.8922 0.8922 0.9474 0.9474 0.9233 0.9233 0.4025 0.4025 0.7501
0.7501 0.5570 0.5923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38572.46457637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13885357
PAW double counting = 34744.33024450 -34074.85196402
entropy T*S EENTRO = -0.07394604
eigenvalues EBANDS = -2598.58553471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67850106 eV
energy without entropy = -445.60455501 energy(sigma->0) = -445.65385238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1561944E-04 (-0.1032413E-06)
number of electron 325.9999935 magnetization
augmentation part 9.2311341 magnetization
Broyden mixing:
rms(total) = 0.32210E-03 rms(broyden)= 0.32207E-03
rms(prec ) = 0.37430E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4618
7.7630 3.4594 2.4508 2.2103 2.2103 1.2832 1.2832 0.9835 0.9835 1.2756
1.2756 1.0334 1.0334 0.8850 0.8850 0.9029 0.9029 0.4025 0.4025 0.8071
0.7509 0.7509 0.5571 0.5918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38572.45039749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13882872
PAW double counting = 34744.51406224 -34075.03593891
entropy T*S EENTRO = -0.07393145
eigenvalues EBANDS = -2598.59956181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67851668 eV
energy without entropy = -445.60458523 energy(sigma->0) = -445.65387286
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.5025799E-05 (-0.3619407E-07)
number of electron 325.9999935 magnetization
augmentation part 9.2311341 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23882.94654781
-Hartree energ DENC = -38572.44343967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13881873
PAW double counting = 34744.33945354 -34074.86139940
entropy T*S EENTRO = -0.07395098
eigenvalues EBANDS = -2598.60642594
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67852170 eV
energy without entropy = -445.60457073 energy(sigma->0) = -445.65387138
--------------------------------------------------------------------------------------------------------
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 -89.8681 2 -89.8838 3 -89.8640 4 -89.8607 5 -90.0107
6 -90.0161 7 -89.7398 8 -90.2168 9 -89.7491 10 -90.2092
11 -90.0064 12 -89.8407 13 -89.8758 14 -89.8659 15 -89.9558
16 -90.0922 17 -90.0954 18 -89.8568 19 -90.2015 20 -89.9080
21 -90.2166 22 -89.8683 23 -89.9075 24 -89.8691 25 -89.8534
26 -90.0124 27 -90.0417 28 -89.7341 29 -90.2220 30 -89.7596
31 -90.2119 32 -89.8487 33 -89.8831 34 -89.8498 35 -89.9198
36 -90.0734 37 -90.2065 38 -89.8822 39 -90.2024 40 -89.9045
41 -90.2126 42 -90.2079 43 -76.2731 44 -76.7759 45 -76.9958
46 -76.9931 47 -76.7316 48 -76.3786 49 -76.9945 50 -77.0013
51 -76.4059 52 -76.7704 53 -76.9869 54 -76.9925 55 -76.7889
56 -76.5555 57 -76.9947 58 -76.9891 59 -39.9939 60 -40.3014
61 -40.3292 62 -39.8752 63 -39.7209 64 -40.3259 65 -40.3064
66 -40.0283 67 -39.9334 68 -40.3120 69 -40.3259 70 -39.9503
71 -40.3287 72 -40.2975 73 -37.5863 74 -68.3237 75 -80.4645
76 -79.6240 77 -80.3610 78 -79.8253 79 -77.8214 80 -79.5825
E-fermi : -0.8928 XC(G=0): -5.5297 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8532 2.00000
2 -24.3414 2.00000
3 -24.2292 2.00000
4 -23.5457 2.00000
5 -23.1957 2.00000
6 -22.0854 2.00000
7 -21.7330 2.00000
8 -21.6892 2.00000
9 -21.5975 2.00000
10 -21.2038 2.00000
11 -21.2011 2.00000
12 -21.1999 2.00000
13 -21.1966 2.00000
14 -21.0180 2.00000
15 -20.9901 2.00000
16 -20.7638 2.00000
17 -20.7040 2.00000
18 -20.6696 2.00000
19 -20.5650 2.00000
20 -20.5293 2.00000
21 -20.4296 2.00000
22 -20.3235 2.00000
23 -15.1494 2.00000
24 -12.3821 2.00000
25 -11.6940 2.00000
26 -11.3818 2.00000
27 -11.3080 2.00000
28 -10.9658 2.00000
29 -10.9086 2.00000
30 -10.7545 2.00000
31 -10.6079 2.00000
32 -10.4358 2.00000
33 -10.4274 2.00000
34 -10.3213 2.00000
35 -10.3034 2.00000
36 -10.2170 2.00000
37 -10.1477 2.00000
38 -10.0864 2.00000
39 -10.0658 2.00000
40 -10.0417 2.00000
41 -9.6983 2.00000
42 -9.6740 2.00000
43 -9.6445 2.00000
44 -9.6225 2.00000
45 -9.5076 2.00000
46 -9.3636 2.00000
47 -9.2774 2.00000
48 -9.1814 2.00000
49 -9.0927 2.00000
50 -8.8545 2.00000
51 -8.8469 2.00000
52 -8.7007 2.00000
53 -8.6659 2.00000
54 -8.4910 2.00000
55 -8.3153 2.00000
56 -8.1074 2.00000
57 -7.8811 2.00000
58 -7.8627 2.00000
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60 -7.7408 2.00000
61 -7.6646 2.00000
62 -7.6388 2.00000
63 -7.5306 2.00000
64 -7.3473 2.00000
65 -7.1374 2.00000
66 -7.0273 2.00000
67 -6.9946 2.00000
68 -6.9430 2.00000
69 -6.8747 2.00000
70 -6.8685 2.00000
71 -6.7703 2.00000
72 -6.7375 2.00000
73 -6.6511 2.00000
74 -6.5796 2.00000
75 -6.4684 2.00000
76 -6.3723 2.00000
77 -6.3096 2.00000
78 -6.2632 2.00000
79 -6.2128 2.00000
80 -6.0430 2.00000
81 -5.8752 2.00000
82 -5.8305 2.00000
83 -5.7414 2.00000
84 -5.7221 2.00000
85 -5.5994 2.00000
86 -5.5933 2.00000
87 -5.5741 2.00000
88 -5.4887 2.00000
89 -5.4855 2.00000
90 -5.3195 2.00000
91 -5.2493 2.00000
92 -5.1727 2.00000
93 -5.0989 2.00000
94 -5.0438 2.00000
95 -5.0206 2.00000
96 -5.0153 2.00000
97 -4.9240 2.00000
98 -4.8725 2.00000
99 -4.8331 2.00000
100 -4.7875 2.00000
101 -4.7581 2.00000
102 -4.7277 2.00000
103 -4.7215 2.00000
104 -4.6765 2.00000
105 -4.6521 2.00000
106 -4.6220 2.00000
107 -4.6104 2.00000
108 -4.5166 2.00000
109 -4.4867 2.00000
110 -4.4518 2.00000
111 -4.4277 2.00000
112 -4.3486 2.00000
113 -4.3181 2.00000
114 -4.2965 2.00000
115 -4.2324 2.00000
116 -4.1792 2.00000
117 -4.1282 2.00000
118 -4.1222 2.00000
119 -4.0587 2.00000
120 -4.0430 2.00000
121 -3.9817 2.00000
122 -3.9112 2.00000
123 -3.8047 2.00000
124 -3.7801 2.00000
125 -3.7044 2.00000
126 -3.6829 2.00000
127 -3.6550 2.00000
128 -3.6305 2.00000
129 -3.5965 2.00000
130 -3.5397 2.00000
131 -3.5099 2.00000
132 -3.4947 2.00000
133 -3.4411 2.00000
134 -3.3826 2.00000
135 -3.2265 2.00000
136 -3.2022 2.00000
137 -3.1707 2.00000
138 -2.6452 2.00000
139 -2.6313 2.00000
140 -2.5703 2.00000
141 -2.4582 2.00000
142 -2.3724 2.00000
143 -2.3532 2.00000
144 -2.3301 2.00000
145 -2.3129 2.00000
146 -2.2677 2.00000
147 -2.2521 2.00000
148 -2.2327 2.00000
149 -2.2147 2.00000
150 -2.1431 2.00000
151 -2.0645 2.00000
152 -2.0440 2.00000
153 -2.0248 2.00000
154 -1.9845 2.00000
155 -1.9703 2.00000
156 -1.8987 2.00000
157 -1.8137 2.00000
158 -1.7469 2.00000
159 -1.6273 2.00000
160 -1.4634 2.00041
161 -1.0777 2.03088
162 -0.9487 1.45354
163 -0.8901 0.97743
164 -0.6168 -0.06495
165 0.2877 -0.00000
166 0.6141 -0.00000
167 0.6219 -0.00000
168 0.6801 -0.00000
169 0.6807 -0.00000
170 0.6854 -0.00000
171 0.8696 -0.00000
172 0.8964 -0.00000
173 0.9507 -0.00000
174 0.9603 -0.00000
175 1.0326 -0.00000
176 1.1635 -0.00000
177 1.1953 -0.00000
178 1.3451 -0.00000
179 1.5707 -0.00000
180 1.5894 -0.00000
181 1.6871 -0.00000
182 1.7016 -0.00000
183 2.0426 -0.00000
184 2.0547 -0.00000
185 2.1120 -0.00000
186 2.1958 -0.00000
187 2.2523 -0.00000
188 2.2757 -0.00000
189 2.3775 -0.00000
190 2.4077 -0.00000
191 2.4455 -0.00000
192 2.4583 -0.00000
193 2.5154 -0.00000
194 2.5471 -0.00000
195 2.5979 -0.00000
196 2.7736 -0.00000
197 2.7837 -0.00000
198 2.8342 -0.00000
199 2.9724 -0.00000
200 3.0715 -0.00000
201 3.1462 -0.00000
202 3.1644 -0.00000
203 3.1679 -0.00000
204 3.1885 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8521 2.00000
2 -24.3407 2.00000
3 -24.2292 2.00000
4 -23.5461 2.00000
5 -23.1941 2.00000
6 -22.0844 2.00000
7 -21.5774 2.00000
8 -21.5732 2.00000
9 -21.5432 2.00000
10 -21.5400 2.00000
11 -21.4368 2.00000
12 -21.4078 2.00000
13 -20.8848 2.00000
14 -20.8813 2.00000
15 -20.8463 2.00000
16 -20.8418 2.00000
17 -20.6678 2.00000
18 -20.6226 2.00000
19 -20.5976 2.00000
20 -20.5525 2.00000
21 -20.5079 2.00000
22 -20.3266 2.00000
23 -15.1483 2.00000
24 -11.8563 2.00000
25 -11.8448 2.00000
26 -11.2170 2.00000
27 -11.2050 2.00000
28 -10.9766 2.00000
29 -10.9651 2.00000
30 -10.8476 2.00000
31 -10.8371 2.00000
32 -10.7046 2.00000
33 -10.6629 2.00000
34 -10.5421 2.00000
35 -10.5225 2.00000
36 -10.3344 2.00000
37 -10.3189 2.00000
38 -10.3013 2.00000
39 -10.2835 2.00000
40 -9.7372 2.00000
41 -9.7054 2.00000
42 -9.6302 2.00000
43 -9.5829 2.00000
44 -9.5781 2.00000
45 -9.4257 2.00000
46 -9.4162 2.00000
47 -9.4113 2.00000
48 -9.3499 2.00000
49 -9.2996 2.00000
50 -8.6990 2.00000
51 -8.6749 2.00000
52 -8.5733 2.00000
53 -8.4829 2.00000
54 -8.4690 2.00000
55 -8.3884 2.00000
56 -8.2472 2.00000
57 -8.0538 2.00000
58 -7.7355 2.00000
59 -7.6369 2.00000
60 -7.5607 2.00000
61 -7.5506 2.00000
62 -7.4668 2.00000
63 -7.3817 2.00000
64 -7.3058 2.00000
65 -7.0967 2.00000
66 -6.8998 2.00000
67 -6.8275 2.00000
68 -6.8125 2.00000
69 -6.6922 2.00000
70 -6.6565 2.00000
71 -6.5335 2.00000
72 -6.4512 2.00000
73 -6.3902 2.00000
74 -6.3091 2.00000
75 -6.0988 2.00000
76 -6.0384 2.00000
77 -6.0219 2.00000
78 -5.9606 2.00000
79 -5.9150 2.00000
80 -5.8162 2.00000
81 -5.7987 2.00000
82 -5.7082 2.00000
83 -5.5991 2.00000
84 -5.4942 2.00000
85 -5.4836 2.00000
86 -5.4451 2.00000
87 -5.4104 2.00000
88 -5.3965 2.00000
89 -5.3874 2.00000
90 -5.3553 2.00000
91 -5.2940 2.00000
92 -5.2686 2.00000
93 -5.2542 2.00000
94 -5.1939 2.00000
95 -5.1204 2.00000
96 -5.0437 2.00000
97 -5.0367 2.00000
98 -4.9980 2.00000
99 -4.9730 2.00000
100 -4.9188 2.00000
101 -4.9072 2.00000
102 -4.8538 2.00000
103 -4.7798 2.00000
104 -4.7313 2.00000
105 -4.6895 2.00000
106 -4.6317 2.00000
107 -4.5837 2.00000
108 -4.5510 2.00000
109 -4.5237 2.00000
110 -4.5041 2.00000
111 -4.4667 2.00000
112 -4.3934 2.00000
113 -4.3680 2.00000
114 -4.3259 2.00000
115 -4.2781 2.00000
116 -4.2341 2.00000
117 -4.2201 2.00000
118 -4.2028 2.00000
119 -4.1412 2.00000
120 -4.0398 2.00000
121 -4.0098 2.00000
122 -3.9532 2.00000
123 -3.9370 2.00000
124 -3.9138 2.00000
125 -3.8354 2.00000
126 -3.8287 2.00000
127 -3.7954 2.00000
128 -3.7586 2.00000
129 -3.6646 2.00000
130 -3.6386 2.00000
131 -3.6256 2.00000
132 -3.3940 2.00000
133 -3.3635 2.00000
134 -3.3453 2.00000
135 -3.3212 2.00000
136 -3.2664 2.00000
137 -3.2547 2.00000
138 -3.2089 2.00000
139 -3.1090 2.00000
140 -3.0738 2.00000
141 -3.0712 2.00000
142 -3.0231 2.00000
143 -2.9153 2.00000
144 -2.9086 2.00000
145 -2.6123 2.00000
146 -2.5533 2.00000
147 -2.3585 2.00000
148 -2.3524 2.00000
149 -2.2445 2.00000
150 -2.2311 2.00000
151 -2.1861 2.00000
152 -2.1663 2.00000
153 -2.0742 2.00000
154 -2.0567 2.00000
155 -2.0522 2.00000
156 -2.0274 2.00000
157 -1.9668 2.00000
158 -1.8926 2.00000
159 -1.8870 2.00000
160 -1.8330 2.00000
161 -1.7848 2.00000
162 -1.6910 2.00000
163 -1.6762 2.00000
164 -0.8934 1.00560
165 0.3633 -0.00000
166 0.3765 -0.00000
167 0.8257 -0.00000
168 0.8327 -0.00000
169 1.4837 -0.00000
170 1.5454 -0.00000
171 1.6043 -0.00000
172 1.6127 -0.00000
173 1.6258 -0.00000
174 1.6444 -0.00000
175 1.7658 -0.00000
176 1.7731 -0.00000
177 1.9538 -0.00000
178 1.9728 -0.00000
179 2.1769 -0.00000
180 2.2092 -0.00000
181 2.2234 -0.00000
182 2.2385 -0.00000
183 2.3413 -0.00000
184 2.3496 -0.00000
185 2.3596 -0.00000
186 2.3827 -0.00000
187 2.3907 -0.00000
188 2.3995 -0.00000
189 2.5679 -0.00000
190 2.5846 -0.00000
191 2.6146 -0.00000
192 2.6471 -0.00000
193 2.7882 -0.00000
194 2.8239 -0.00000
195 3.2886 -0.00000
196 3.3037 -0.00000
197 3.3944 -0.00000
198 3.4157 -0.00000
199 3.4645 -0.00000
200 3.4779 -0.00000
201 3.5150 -0.00000
202 3.5219 -0.00000
203 3.6024 -0.00000
204 3.6608 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8527 2.00000
2 -24.3410 2.00000
3 -24.2286 2.00000
4 -23.5453 2.00000
5 -23.1953 2.00000
6 -22.0849 2.00000
7 -21.7171 2.00000
8 -21.7059 2.00000
9 -21.5973 2.00000
10 -21.2033 2.00000
11 -21.2011 2.00000
12 -21.1998 2.00000
13 -21.1969 2.00000
14 -21.0179 2.00000
15 -20.9900 2.00000
16 -20.7399 2.00000
17 -20.7261 2.00000
18 -20.6739 2.00000
19 -20.5622 2.00000
20 -20.5253 2.00000
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22 -20.3262 2.00000
23 -15.1494 2.00000
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25 -12.0985 2.00000
26 -11.4885 2.00000
27 -11.4339 2.00000
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31 -10.3696 2.00000
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34 -10.2861 2.00000
35 -10.2142 2.00000
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102 -4.7792 2.00000
103 -4.7676 2.00000
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105 -4.6154 2.00000
106 -4.5888 2.00000
107 -4.5738 2.00000
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110 -4.4409 2.00000
111 -4.4089 2.00000
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113 -4.3222 2.00000
114 -4.3130 2.00000
115 -4.2540 2.00000
116 -4.1805 2.00000
117 -4.1571 2.00000
118 -4.0054 2.00000
119 -3.9869 2.00000
120 -3.9670 2.00000
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122 -3.7743 2.00000
123 -3.6600 2.00000
124 -3.6540 2.00000
125 -3.6348 2.00000
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127 -3.5309 2.00000
128 -3.4663 2.00000
129 -3.4629 2.00000
130 -3.4436 2.00000
131 -3.4303 2.00000
132 -3.3824 2.00000
133 -3.3725 2.00000
134 -3.2480 2.00000
135 -3.1614 2.00000
136 -3.1475 2.00000
137 -2.9962 2.00000
138 -2.9607 2.00000
139 -2.8470 2.00000
140 -2.7734 2.00000
141 -2.7176 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30056.12898-35777.10721 29603.85900 92.91709 65.68632 57.93894
Hartree 34455.22856-29413.23972 33530.43452 29.63293 61.78825 47.07404
E(xc) -1328.34097 -1329.91699 -1327.67575 0.30615 -0.11972 -0.13467
Local -68770.35248 60923.89577-67355.91229 -120.36215 -131.75007 -110.61531
n-local 890.53724 907.35726 908.25332 -0.80301 0.72426 3.51461
augment -22.55009 -20.38761 -24.10649 -0.35181 -0.03188 0.80962
Kinetic 4567.75568 4546.85336 4504.27667 -2.77831 3.80868 0.53829
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0364146 -17.9884845 -16.3143663 -1.4391038 0.1058461 -0.8744886
in kB -5.3600394 -13.7028575 -12.4275859 -1.0962476 0.0806290 -0.6661479
external PRESSURE = -10.4968276 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.411E+02 -.870E+02 0.315E+02 -.463E+02 0.881E+02 -.360E+02 0.516E+01 -.105E+01 0.448E+01 0.351E-04 0.567E-04 0.325E-04
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.358E+02 -.528E+01 0.806E+00 -.468E+01 -.305E-04 0.487E-04 -.448E-04
-.417E+02 0.111E+03 0.312E+02 0.471E+02 -.112E+03 -.359E+02 -.531E+01 0.864E+00 0.470E+01 -.133E-04 -.929E-04 0.440E-05
0.404E+02 -.849E+02 -.279E+02 -.454E+02 0.860E+02 0.323E+02 0.502E+01 -.105E+01 -.435E+01 0.505E-04 0.800E-04 -.243E-04
0.189E+02 -.103E+03 0.229E+02 -.199E+02 0.108E+03 -.286E+02 0.123E+01 -.444E+01 0.586E+01 0.519E-04 0.309E-03 -.226E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.876E+00 -.470E+01 -.309E-04 -.871E-04 0.116E-05
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.901E+00 0.464E+01 -.377E-04 0.494E-04 0.343E-04
-.293E+02 -.121E+03 0.245E+02 0.341E+02 0.127E+03 -.250E+02 -.490E+01 -.618E+01 0.404E+00 0.266E-04 0.221E-03 0.673E-04
0.370E+02 -.827E+02 0.310E+02 -.422E+02 0.836E+02 -.354E+02 0.513E+01 -.903E+00 0.444E+01 -.572E-05 0.879E-04 0.125E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.832E+00 -.469E+01 -.327E-04 0.432E-04 -.462E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.877E+00 0.470E+01 -.251E-04 -.933E-04 0.104E-04
0.341E+02 -.848E+02 -.332E+02 -.391E+02 0.859E+02 0.378E+02 0.497E+01 -.997E+00 -.451E+01 -.139E-04 0.634E-04 -.130E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.854E+00 -.470E+01 -.479E-04 -.906E-04 -.128E-04
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.528E+01 0.849E+00 0.466E+01 -.641E-04 0.495E-04 0.492E-04
0.132E-01 -.575E+02 0.350E+01 0.191E+00 0.509E+02 -.405E+01 -.293E+00 0.676E+01 0.724E+00 0.129E-04 -.427E-03 -.228E-04
0.456E+02 -.573E+03 -.861E+02 -.518E+02 0.586E+03 0.872E+02 0.605E+01 -.126E+02 -.835E+00 0.231E-03 0.209E-03 -.325E-04
-.211E+03 -.810E+03 -.638E+02 0.256E+03 0.825E+03 0.557E+02 -.447E+02 -.150E+02 0.803E+01 -.120E-02 0.739E-03 -.103E-02
0.117E+03 -.829E+03 0.351E+03 -.132E+03 0.843E+03 -.391E+03 0.155E+02 -.139E+02 0.399E+02 0.813E-03 0.445E-03 0.174E-02
0.439E+02 -.801E+03 -.329E+03 -.557E+02 0.817E+03 0.373E+03 0.119E+02 -.157E+02 -.435E+02 -.607E-03 0.480E-03 -.236E-02
0.194E+03 -.749E+03 -.267E+02 -.220E+03 0.758E+03 0.356E+02 0.256E+02 -.959E+01 -.890E+01 0.131E-02 0.117E-02 0.700E-03
0.178E+02 -.834E+03 -.332E+02 -.200E+02 0.881E+03 0.382E+02 0.219E+01 -.462E+02 -.501E+01 -.926E-06 -.178E-02 -.143E-03
-.245E+03 -.758E+03 0.248E+03 0.276E+03 0.767E+03 -.260E+03 -.310E+02 -.959E+01 0.107E+02 -.916E-03 0.943E-03 0.285E-02
-----------------------------------------------------------------------------------------------
-.755E+02 0.663E+02 0.383E+02 0.568E-13 -.455E-12 0.000E+00 0.756E+02 -.663E+02 -.382E+02 -.769E-03 0.114E-01 0.129E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50847 7.79541 0.67830 0.003017 -0.003336 0.010252
6.51277 9.75713 4.81602 0.006353 -0.006466 -0.003429
0.76046 7.78829 2.08717 0.001779 0.000208 -0.004564
0.76048 9.71376 3.44183 0.004853 -0.005551 0.010885
6.58151 13.73570 4.75309 0.004215 0.007567 -0.007396
0.79452 13.62033 3.31410 0.065329 0.056157 0.072200
6.49562 11.62323 0.71927 0.051028 -0.015932 -0.002134
6.48028 5.82135 4.79235 0.000623 -0.004384 -0.005528
0.76175 11.61631 2.08577 0.025026 0.002162 0.031436
0.73113 5.80229 3.39964 0.000290 -0.003039 0.003134
2.67804 16.74673 5.61343 -0.183349 0.307013 -0.001938
6.51234 7.80285 6.12263 0.000059 0.000331 0.008731
6.50960 9.73764 10.17715 0.003419 -0.018188 -0.011792
0.76268 7.83250 7.52664 0.003916 0.003969 -0.013870
0.76850 9.81974 8.81144 0.006918 0.022751 -0.003308
6.52577 13.60653 10.30180 0.006824 0.005226 0.015838
0.78385 13.74140 8.90708 -0.010706 -0.299678 0.108062
6.52081 11.75985 6.07182 0.003184 -0.027461 0.041567
6.48037 5.80278 10.21507 0.000308 -0.003594 -0.003865
0.77131 11.80449 7.48700 0.002192 0.064526 0.015379
0.73409 5.83161 8.83121 -0.000073 -0.005259 0.008633
2.67693 7.79569 0.67965 0.000201 0.001940 0.009715
2.68103 9.74992 4.80592 -0.008037 0.078237 0.020736
4.59323 7.80056 2.08686 0.000232 -0.008278 -0.008498
4.60140 9.72364 3.44740 -0.009476 -0.006711 0.008582
2.70647 13.72876 4.72161 0.043403 -0.254698 -0.215401
4.64968 13.69460 3.36907 0.011165 -0.020384 -0.006374
2.70725 11.62202 0.74093 -0.020773 -0.026049 0.003636
2.64632 5.81372 4.79043 0.002549 0.006382 -0.008244
4.61399 11.66386 2.14748 -0.002912 -0.032640 -0.030813
4.56392 5.81356 3.40173 0.002227 -0.003676 0.000788
2.67382 7.79639 6.12001 0.003790 0.032158 0.003263
2.68863 9.74220 10.18450 -0.003158 -0.008808 -0.014251
4.59220 7.81449 7.51632 0.002105 -0.000291 -0.008006
4.59858 9.79175 8.80195 -0.004062 -0.007174 0.021042
2.70085 13.60015 10.32400 -0.006693 -0.008172 0.016048
4.60072 13.69337 8.89724 -0.001672 0.120785 -0.072862
2.69108 11.75385 6.07964 -0.002672 0.120480 -0.016887
2.64985 5.80292 10.21661 0.002481 -0.003522 -0.003609
4.60787 11.77080 7.49174 -0.021419 -0.000823 -0.014735
4.56451 5.82150 8.82868 0.000366 -0.002975 0.004447
4.55806 16.75470 8.07342 -0.139931 -0.080199 0.129407
2.70503 15.08249 5.60165 0.046752 -0.299472 0.222466
0.86435 14.92890 2.26698 -0.005228 -0.010086 -0.014826
2.56416 4.50958 5.85745 0.002198 0.010811 0.001667
0.64600 4.49179 2.34025 0.002587 0.001771 -0.000330
2.78671 14.92408 0.50447 0.015028 -0.019907 0.004688
0.87775 15.27948 8.45300 -0.025768 0.578641 -0.479573
2.56362 4.49792 0.44510 0.002159 0.003667 -0.000383
0.64905 4.55007 7.73770 0.000526 0.002167 -0.000911
6.64944 14.98839 5.81471 0.090694 -0.024301 0.008543
4.71529 14.97382 2.28897 0.030585 -0.007632 -0.016994
6.39391 4.51956 5.86188 0.001441 -0.000486 -0.000731
4.48106 4.50491 2.33995 0.000960 0.000700 -0.002468
6.60208 14.94012 0.47383 0.004295 -0.009970 0.008819
4.57255 15.09952 8.06205 0.008678 -0.008562 0.080244
6.39560 4.49788 0.44348 0.002360 0.003074 -0.001164
4.47894 4.53393 7.74213 0.002390 0.000964 -0.000180
0.09828 15.04570 1.62155 -0.021071 0.002352 -0.017719
7.15377 4.43774 6.51464 0.001702 -0.003078 -0.000087
1.40473 4.40246 1.68867 0.000734 -0.002892 -0.001002
2.01795 15.04236 1.15383 0.004845 0.017087 0.004257
0.70570 15.84496 7.64920 0.230770 -0.230610 0.240699
7.15416 4.40674 1.09527 0.000158 -0.003278 -0.001531
1.41179 4.45432 7.09004 0.001195 -0.002626 -0.001528
7.27723 15.74520 5.73849 -0.054607 0.058839 -0.076157
3.94485 15.06917 1.64140 -0.019218 0.019091 0.021346
3.32303 4.42439 6.51051 0.003679 0.000137 -0.000441
5.23929 4.41368 1.68791 0.000662 -0.001400 0.000069
5.84824 15.05035 1.13928 -0.041173 0.033353 0.022958
3.32246 4.40987 1.09682 -0.000001 -0.002765 0.000004
5.24023 4.44562 7.09160 0.001770 -0.005370 -0.000894
3.37901 19.02249 7.05723 -0.089819 0.127889 0.170245
3.39414 17.41282 7.03948 -0.138859 0.177706 0.224734
6.06382 17.20752 7.80641 -0.109661 0.045080 -0.067107
2.10304 17.21094 4.17623 -0.090458 0.190521 -0.049849
4.18658 17.22186 9.55195 0.083450 -0.068473 0.208469
1.06077 16.84053 6.27851 0.196195 -0.201707 -0.030052
3.33662 19.99620 7.15837 0.027639 0.102655 -0.057483
4.28809 17.11078 5.10573 -0.010502 -0.446494 -0.484074
-----------------------------------------------------------------------------------
total drift: 0.049592 -0.002542 0.095510
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.6785217032 eV
energy without entropy= -445.6045707257 energy(sigma->0) = -445.65387138
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.714
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.920 0.169 1.794
6 0.712 0.920 0.153 1.785
7 0.726 0.941 0.060 1.727
8 0.707 0.915 0.148 1.769
9 0.726 0.938 0.060 1.724
10 0.706 0.916 0.149 1.771
11 0.596 0.901 0.470 1.967
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.725 0.922 0.057 1.704
15 0.723 0.918 0.060 1.701
16 0.717 0.913 0.153 1.782
17 0.707 0.914 0.188 1.809
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.911 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.704 0.923 0.184 1.811
27 0.714 0.913 0.152 1.779
28 0.727 0.940 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.727 0.934 0.058 1.720
31 0.706 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.716 0.914 0.154 1.783
37 0.706 0.907 0.172 1.785
38 0.726 0.914 0.055 1.695
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 0.629 0.955 0.486 2.069
43 1.238 2.976 0.005 4.219
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.238 2.960 0.008 4.206
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.944 0.009 4.197
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.237 2.966 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.142
63 0.135 0.006 0.000 0.141
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.142 0.006 0.000 0.148
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 0.132 0.007 0.000 0.139
74 1.018 2.061 0.007 3.086
75 1.474 3.749 0.006 5.229
76 1.473 3.753 0.005 5.232
77 1.474 3.749 0.006 5.230
78 1.471 3.740 0.003 5.213
79 1.471 3.743 0.007 5.221
80 1.482 3.702 0.004 5.188
--------------------------------------------------
tot 61.80 110.38 5.05 177.23
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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): 810.688
User time (sec): 808.896
System time (sec): 1.792
Elapsed time (sec): 810.754
Maximum memory used (kb): 1603676.
Average memory used (kb): N/A
Minor page faults: 178840
Major page faults: 0
Voluntary context switches: 8587