iterations/neb0_image01_iter73_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 2024.09.20 00:31:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 4 2.36 12 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.344 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 15 2.36 22 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.741- 77 1.60 75 1.61 56 1.62 74 1.69
43 0.362 0.593 0.518- 11 1.62 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.153- 44 1.01
60 0.933 0.174 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.014 0.621 0.741- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.517- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.725 0.641- 74 1.04
74 0.467 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.806 0.672 0.721- 42 1.61
76 0.392 0.680 0.389- 11 1.60
77 0.562 0.681 0.876- 42 1.60
78 0.139 0.670 0.536- 11 1.62
79 0.426 0.794 0.664- 80 1.62
80 0.580 0.796 0.562- 79 1.62
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)
0.848017080 0.306749210 0.063452400
0.847949920 0.385083640 0.444763310
0.097779540 0.306755390 0.193304300
0.097809310 0.382993820 0.318165670
0.853412230 0.540640650 0.435033600
0.102972730 0.537070000 0.308717200
0.849965750 0.458139360 0.064771460
0.844460210 0.228895780 0.442002150
0.099130130 0.458157070 0.193096230
0.094471450 0.228240850 0.314247140
0.344397880 0.656954000 0.521191590
0.848015990 0.307371480 0.564287380
0.849241940 0.383138580 0.938997660
0.098119000 0.307492000 0.693123360
0.099007820 0.385355950 0.812177170
0.850241520 0.536918910 0.948975300
0.098927560 0.540658940 0.822809280
0.849654170 0.463862660 0.563234370
0.844430600 0.228172260 0.942670310
0.098656530 0.464110290 0.693337790
0.094442130 0.228920560 0.814927930
0.347767820 0.306643070 0.063567220
0.348335490 0.384883110 0.444271290
0.597913560 0.306679450 0.193119580
0.598506080 0.382967590 0.317685540
0.355220230 0.538787930 0.432842410
0.605376700 0.536899920 0.307306670
0.348792590 0.457828780 0.065815680
0.344583370 0.228835260 0.441935910
0.600198860 0.458020140 0.192054880
0.594528290 0.228175720 0.314094050
0.348092580 0.307274620 0.564199240
0.348478340 0.383036560 0.939305990
0.598015800 0.307394470 0.693217120
0.598817330 0.385117710 0.812804600
0.347831400 0.536495240 0.950347030
0.597351180 0.538613400 0.825011920
0.349018070 0.463296360 0.563904290
0.344268980 0.228095460 0.942786970
0.599537640 0.463440930 0.692781980
0.594320350 0.228871840 0.815053140
0.603125970 0.657668680 0.741499210
0.362040350 0.593042420 0.517901030
0.111140240 0.589550240 0.213119470
0.333709840 0.177695850 0.541567490
0.083487510 0.176593270 0.216004940
0.361068340 0.588618610 0.046331420
0.110856300 0.596424610 0.742826920
0.333456270 0.176454510 0.041032920
0.083680630 0.177894710 0.714935730
0.842943000 0.595637720 0.517663690
0.613699890 0.588957630 0.210920070
0.833603300 0.177780440 0.541711440
0.583599430 0.176486140 0.215970550
0.861810350 0.589419440 0.044277730
0.591649360 0.593643060 0.743152150
0.833644600 0.176551940 0.040989070
0.583626180 0.177868350 0.715020140
0.011470760 0.593172510 0.152774630
0.932919840 0.174498370 0.601853120
0.182472660 0.173120630 0.155816290
0.261364430 0.593235740 0.106198380
0.013690490 0.621355350 0.741048020
0.932561700 0.173173420 0.101278870
0.183034770 0.174542910 0.654856220
0.939542800 0.621054350 0.517421880
0.512463890 0.592988670 0.151936400
0.432971660 0.174406490 0.601738370
0.682533200 0.173059040 0.155731850
0.761781410 0.593376160 0.104540970
0.432440740 0.173050960 0.101247100
0.682990230 0.174584730 0.654914890
0.456722390 0.724556030 0.640692970
0.466997560 0.683737650 0.634746360
0.806190070 0.672036390 0.720809300
0.391824610 0.680261900 0.388537230
0.562056730 0.680733040 0.875552740
0.138877520 0.670149080 0.535715200
0.425940030 0.793573940 0.664327770
0.579995560 0.796440430 0.562197630
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)
0.84801708 0.30674921 0.06345240
0.84794992 0.38508364 0.44476331
0.09777954 0.30675539 0.19330430
0.09780931 0.38299382 0.31816567
0.85341223 0.54064065 0.43503360
0.10297273 0.53707000 0.30871720
0.84996575 0.45813936 0.06477146
0.84446021 0.22889578 0.44200215
0.09913013 0.45815707 0.19309623
0.09447145 0.22824085 0.31424714
0.34439788 0.65695400 0.52119159
0.84801599 0.30737148 0.56428738
0.84924194 0.38313858 0.93899766
0.09811900 0.30749200 0.69312336
0.09900782 0.38535595 0.81217717
0.85024152 0.53691891 0.94897530
0.09892756 0.54065894 0.82280928
0.84965417 0.46386266 0.56323437
0.84443060 0.22817226 0.94267031
0.09865653 0.46411029 0.69333779
0.09444213 0.22892056 0.81492793
0.34776782 0.30664307 0.06356722
0.34833549 0.38488311 0.44427129
0.59791356 0.30667945 0.19311958
0.59850608 0.38296759 0.31768554
0.35522023 0.53878793 0.43284241
0.60537670 0.53689992 0.30730667
0.34879259 0.45782878 0.06581568
0.34458337 0.22883526 0.44193591
0.60019886 0.45802014 0.19205488
0.59452829 0.22817572 0.31409405
0.34809258 0.30727462 0.56419924
0.34847834 0.38303656 0.93930599
0.59801580 0.30739447 0.69321712
0.59881733 0.38511771 0.81280460
0.34783140 0.53649524 0.95034703
0.59735118 0.53861340 0.82501192
0.34901807 0.46329636 0.56390429
0.34426898 0.22809546 0.94278697
0.59953764 0.46344093 0.69278198
0.59432035 0.22887184 0.81505314
0.60312597 0.65766868 0.74149921
0.36204035 0.59304242 0.51790103
0.11114024 0.58955024 0.21311947
0.33370984 0.17769585 0.54156749
0.08348751 0.17659327 0.21600494
0.36106834 0.58861861 0.04633142
0.11085630 0.59642461 0.74282692
0.33345627 0.17645451 0.04103292
0.08368063 0.17789471 0.71493573
0.84294300 0.59563772 0.51766369
0.61369989 0.58895763 0.21092007
0.83360330 0.17778044 0.54171144
0.58359943 0.17648614 0.21597055
0.86181035 0.58941944 0.04427773
0.59164936 0.59364306 0.74315215
0.83364460 0.17655194 0.04098907
0.58362618 0.17786835 0.71502014
0.01147076 0.59317251 0.15277463
0.93291984 0.17449837 0.60185312
0.18247266 0.17312063 0.15581629
0.26136443 0.59323574 0.10619838
0.01369049 0.62135535 0.74104802
0.93256170 0.17317342 0.10127887
0.18303477 0.17454291 0.65485622
0.93954280 0.62105435 0.51742188
0.51246389 0.59298867 0.15193640
0.43297166 0.17440649 0.60173837
0.68253320 0.17305904 0.15573185
0.76178141 0.59337616 0.10454097
0.43244074 0.17305096 0.10124710
0.68299023 0.17458473 0.65491489
0.45672239 0.72455603 0.64069297
0.46699756 0.68373765 0.63474636
0.80619007 0.67203639 0.72080930
0.39182461 0.68026190 0.38853723
0.56205673 0.68073304 0.87555274
0.13887752 0.67014908 0.53571520
0.42594003 0.79357394 0.66432777
0.57999556 0.79644043 0.56219763
position of ions in cartesian coordinates (Angst):
6.49843969 7.76879184 0.68765016
6.49792503 9.75270528 4.82001563
0.74929439 7.76894836 2.09488896
0.74952252 9.69977808 3.44804409
6.53978326 13.69237323 4.71457223
0.78909033 13.60194223 3.34564856
6.51337254 11.60292906 0.70194515
6.47118304 5.79706030 4.79009222
0.75964410 11.60337759 2.09263405
0.72394417 5.78047342 3.40557796
2.63915539 16.63814839 5.64828877
6.49843133 7.78455158 6.11532905
6.50782591 9.70344430 10.17616178
0.75189571 7.78760389 7.51155806
0.75870683 9.75960186 8.80177516
6.51548579 13.59811570 10.28429206
0.75809179 13.69283645 8.91699810
6.51098487 11.74787850 6.10391731
6.47095613 5.77873629 10.21596324
0.75601486 11.75415003 7.51388190
0.72371949 5.79768789 8.83158586
2.66497958 7.76610372 0.68889449
2.66932969 9.74762662 4.81468348
4.58187140 7.76702509 2.09288710
4.58641194 9.69911378 3.44284080
2.72208814 13.64545087 4.69082574
4.63906219 13.59763475 3.33036228
2.67283250 11.59506325 0.71326164
2.64057682 5.79552756 4.78937436
4.59938388 11.59990967 2.08134867
4.55592974 5.77882392 3.40391888
2.66746825 7.78209848 6.11437386
2.67042437 9.70086053 10.17950323
4.58265488 7.78513383 7.51257417
4.58879708 9.75356815 8.80857478
2.66546680 13.58738575 10.29915785
4.57756183 13.64103069 8.94086868
2.67456037 11.73353627 6.11117741
2.63816762 5.77679124 10.21722752
4.59431689 11.73719768 7.50785844
4.55433627 5.79645399 8.83294279
4.62181462 16.65624852 8.03581973
2.77435141 15.01951094 5.61262812
0.85167877 14.93106729 2.30963111
2.55725187 4.50036064 5.86910770
0.63977314 4.47243647 2.34090170
2.76690280 14.90747264 0.50210564
0.84950291 15.10516896 8.05020847
2.55530874 4.46892221 0.44468442
0.64125304 4.50539700 7.74794439
6.45955650 15.08524002 5.61005600
4.70284363 14.91605873 2.28579564
6.38798545 4.50250298 5.87066772
4.47218079 4.46972328 2.34052900
6.60413889 14.92775462 0.47984927
4.53386821 15.03472287 8.05373307
6.38830193 4.47138974 0.44420921
4.47238578 4.50472941 7.74885916
0.08790158 15.02280562 1.65565839
7.14905803 4.41938062 6.52243874
1.39830624 4.38448770 1.68862165
2.00286176 15.02440700 1.15089946
0.10491159 15.73656987 8.03093007
7.14631356 4.38582467 1.09758545
1.40261375 4.42050865 7.09684712
7.19981043 15.72894668 5.60743544
3.92706204 15.01814965 1.64657427
3.31790513 4.41705365 6.52119517
5.23032016 4.38292786 1.68770655
5.83760712 15.02796330 1.13293767
3.31383663 4.38272322 1.09724115
5.23382243 4.42156779 7.09748294
3.49990935 18.35025093 6.94335630
3.57864900 17.31647647 6.87891134
6.17791513 17.02012802 7.81159779
3.00259117 17.22844893 4.21067898
4.30709693 17.24038112 9.48859269
1.06423232 16.97232963 5.80568491
3.26402104 20.09821232 7.19949277
4.44456398 20.17080962 6.09268189
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2354
Maximum index for augmentation-charges 4217 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088402E+04 (-0.1160642E+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 = 21735.75685548
-Hartree energ DENC = -35919.36995233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70447508
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00344378
eigenvalues EBANDS = -537.78003961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.40213528 eV
energy without entropy = 2088.39869151 energy(sigma->0) = 2088.40098736
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229653E+04 (-0.2142205E+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 = 21735.75685548
-Hartree energ DENC = -35919.36995233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70447508
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00662838
eigenvalues EBANDS = -2767.43645902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25109953 eV
energy without entropy = -141.25772791 energy(sigma->0) = -141.25330899
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3204594E+03 (-0.3168951E+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 = 21735.75685548
-Hartree energ DENC = -35919.36995233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70447508
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00144317
eigenvalues EBANDS = -3087.88781411
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.71052617 eV
energy without entropy = -461.70908300 energy(sigma->0) = -461.71004511
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1355326E+02 (-0.1333973E+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 = 21735.75685548
-Hartree energ DENC = -35919.36995233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70447508
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00386517
eigenvalues EBANDS = -3101.43865127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.26378533 eV
energy without entropy = -475.25992016 energy(sigma->0) = -475.26249694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5241286E+00 (-0.5236482E+00)
number of electron 325.9999795 magnetization
augmentation part 12.3807512 magnetization
Broyden mixing:
rms(total) = 0.43535E+01 rms(broyden)= 0.43504E+01
rms(prec ) = 0.45634E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -35919.36995233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70447508
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00331259
eigenvalues EBANDS = -3101.96333247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.78791395 eV
energy without entropy = -475.78460136 energy(sigma->0) = -475.78680975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1666136E+02 (-0.2433417E+02)
number of electron 325.9999813 magnetization
augmentation part 7.8860602 magnetization
Broyden mixing:
rms(total) = 0.41198E+01 rms(broyden)= 0.41178E+01
rms(prec ) = 0.45144E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5391
0.5391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36303.05306864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.20448095
PAW double counting = 19959.87307259 -19291.58058000
entropy T*S EENTRO = 0.05005691
eigenvalues EBANDS = -2722.25924319
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459.12655169 eV
energy without entropy = -459.17660860 energy(sigma->0) = -459.14323733
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1768
total energy-change (2. order) : 0.9287874E+01 (-0.4315805E+01)
number of electron 325.9999837 magnetization
augmentation part 9.3996247 magnetization
Broyden mixing:
rms(total) = 0.19782E+01 rms(broyden)= 0.19758E+01
rms(prec ) = 0.20751E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7730
1.1537 0.3923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36344.68515959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56324918
PAW double counting = 23601.61457525 -22931.24771388
entropy T*S EENTRO = -0.02938237
eigenvalues EBANDS = -2671.69297586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.83867759 eV
energy without entropy = -449.80929522 energy(sigma->0) = -449.82888346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.4458144E+01 (-0.8192940E+00)
number of electron 325.9999836 magnetization
augmentation part 9.4900030 magnetization
Broyden mixing:
rms(total) = 0.11079E+01 rms(broyden)= 0.11077E+01
rms(prec ) = 0.12000E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
0.4270 0.9387 1.9882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36387.32571730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.09526648
PAW double counting = 29045.62609960 -28375.98322496
entropy T*S EENTRO = -0.02375708
eigenvalues EBANDS = -2628.40792969
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.38053327 eV
energy without entropy = -445.35677619 energy(sigma->0) = -445.37261424
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.9917851E+00 (-0.2139321E+01)
number of electron 325.9999840 magnetization
augmentation part 8.8996704 magnetization
Broyden mixing:
rms(total) = 0.96976E+00 rms(broyden)= 0.96225E+00
rms(prec ) = 0.10089E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
1.9879 0.9660 0.3990 0.3041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36423.91766808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42827651
PAW double counting = 34677.23031678 -34008.64229283
entropy T*S EENTRO = 0.02943618
eigenvalues EBANDS = -2598.13911662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.37231838 eV
energy without entropy = -446.40175456 energy(sigma->0) = -446.38213044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5119720E+00 (-0.1391369E+00)
number of electron 325.9999841 magnetization
augmentation part 8.9046304 magnetization
Broyden mixing:
rms(total) = 0.83381E+00 rms(broyden)= 0.83349E+00
rms(prec ) = 0.87171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9691
1.8116 0.9601 0.4378 0.8179 0.8179
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36424.46073219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55592662
PAW double counting = 34798.92141647 -34130.14100438
entropy T*S EENTRO = 0.03423899
eigenvalues EBANDS = -2597.40892157
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86034638 eV
energy without entropy = -445.89458537 energy(sigma->0) = -445.87175938
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7916613E+00 (-0.6846275E-01)
number of electron 325.9999841 magnetization
augmentation part 8.9500466 magnetization
Broyden mixing:
rms(total) = 0.58985E+00 rms(broyden)= 0.58978E+00
rms(prec ) = 0.63058E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1985
2.0778 2.0778 0.4470 1.0460 0.8715 0.6707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36418.47540529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05352160
PAW double counting = 34142.13634589 -33472.77386061
entropy T*S EENTRO = 0.00336427
eigenvalues EBANDS = -2602.65138058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06868504 eV
energy without entropy = -445.07204931 energy(sigma->0) = -445.06980646
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1231154E+00 (-0.3734117E+00)
number of electron 325.9999833 magnetization
augmentation part 9.7274289 magnetization
Broyden mixing:
rms(total) = 0.14061E+01 rms(broyden)= 0.13960E+01
rms(prec ) = 0.15282E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0053
2.3063 1.1524 1.1524 0.8238 0.8238 0.4276 0.3510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36427.91646465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15001398
PAW double counting = 33998.79916739 -33328.86539976
entropy T*S EENTRO = 0.00763785
eigenvalues EBANDS = -2593.75925413
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94556963 eV
energy without entropy = -444.95320748 energy(sigma->0) = -444.94811558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4839191E+00 (-0.1106628E+01)
number of electron 325.9999842 magnetization
augmentation part 9.0073721 magnetization
Broyden mixing:
rms(total) = 0.34362E+00 rms(broyden)= 0.31419E+00
rms(prec ) = 0.35756E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0058
2.3950 1.2074 1.2074 0.8305 0.8305 0.8738 0.4401 0.2620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36426.88718082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99578232
PAW double counting = 34634.71730650 -33965.06891840
entropy T*S EENTRO = 0.00791024
eigenvalues EBANDS = -2594.86528006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.46165054 eV
energy without entropy = -444.46956078 energy(sigma->0) = -444.46428729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5431756E-01 (-0.1342829E-01)
number of electron 325.9999842 magnetization
augmentation part 8.9902848 magnetization
Broyden mixing:
rms(total) = 0.30540E+00 rms(broyden)= 0.30418E+00
rms(prec ) = 0.34676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9743
2.3545 0.9725 0.9725 1.1567 1.1567 0.8422 0.5848 0.4290 0.2994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36431.72034160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00818114
PAW double counting = 34765.19467629 -34095.57708591
entropy T*S EENTRO = 0.01853621
eigenvalues EBANDS = -2590.07866393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51596810 eV
energy without entropy = -444.53450431 energy(sigma->0) = -444.52214683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.7511797E-01 (-0.1859469E-02)
number of electron 325.9999841 magnetization
augmentation part 9.0330043 magnetization
Broyden mixing:
rms(total) = 0.23508E+00 rms(broyden)= 0.23506E+00
rms(prec ) = 0.26819E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
2.3387 1.2897 1.2897 1.0646 1.0646 0.7073 0.7073 0.6941 0.4376 0.2841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36434.71731116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03348390
PAW double counting = 34798.90893414 -34129.28840593
entropy T*S EENTRO = -0.00560950
eigenvalues EBANDS = -2587.01067126
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44085013 eV
energy without entropy = -444.43524062 energy(sigma->0) = -444.43898029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.3677414E-01 (-0.9817258E-03)
number of electron 325.9999841 magnetization
augmentation part 9.1160598 magnetization
Broyden mixing:
rms(total) = 0.70425E-01 rms(broyden)= 0.67782E-01
rms(prec ) = 0.80483E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0203
2.3525 1.5240 1.5240 1.0823 1.0823 0.7803 0.7803 0.4364 0.6882 0.6882
0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36438.16717676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05335803
PAW double counting = 34801.27887353 -34131.65188329
entropy T*S EENTRO = -0.02949193
eigenvalues EBANDS = -2583.52648526
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40407599 eV
energy without entropy = -444.37458406 energy(sigma->0) = -444.39424535
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1799792E-01 (-0.7376519E-03)
number of electron 325.9999841 magnetization
augmentation part 9.0952594 magnetization
Broyden mixing:
rms(total) = 0.11141E+00 rms(broyden)= 0.11140E+00
rms(prec ) = 0.12834E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.6389 1.8099 1.6088 1.6088 0.9095 0.9095 0.8739 0.7122 0.7122 0.4370
0.6637 0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36440.19524732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11487619
PAW double counting = 34842.69274305 -34173.08512947
entropy T*S EENTRO = -0.02644957
eigenvalues EBANDS = -2581.56159647
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42207391 eV
energy without entropy = -444.39562434 energy(sigma->0) = -444.41325738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.4282331E-02 (-0.2190579E-01)
number of electron 325.9999840 magnetization
augmentation part 9.1717910 magnetization
Broyden mixing:
rms(total) = 0.74350E-01 rms(broyden)= 0.71468E-01
rms(prec ) = 0.79008E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0989
2.5326 2.5326 1.4499 1.4499 0.9566 0.9566 0.9305 0.9305 0.6667 0.6667
0.2842 0.4384 0.4903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36448.51070744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27447346
PAW double counting = 34941.15242021 -34271.57883700
entropy T*S EENTRO = -0.01982290
eigenvalues EBANDS = -2573.37404759
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41779158 eV
energy without entropy = -444.39796867 energy(sigma->0) = -444.41118394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5838784E-02 (-0.4341934E-03)
number of electron 325.9999840 magnetization
augmentation part 9.1654244 magnetization
Broyden mixing:
rms(total) = 0.47146E-01 rms(broyden)= 0.47115E-01
rms(prec ) = 0.52604E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
2.4372 2.4372 1.4510 1.4510 0.9747 0.9747 0.9687 0.9687 0.6375 0.6375
0.5570 0.5570 0.4370 0.2844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36449.38790466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27290800
PAW double counting = 34927.52212961 -34257.95004283
entropy T*S EENTRO = -0.01882089
eigenvalues EBANDS = -2572.50062929
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42363036 eV
energy without entropy = -444.40480947 energy(sigma->0) = -444.41735673
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1618687E-02 (-0.7766168E-04)
number of electron 325.9999840 magnetization
augmentation part 9.1539697 magnetization
Broyden mixing:
rms(total) = 0.19964E-01 rms(broyden)= 0.19828E-01
rms(prec ) = 0.22478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
2.5057 2.2215 1.7165 1.7165 1.0548 1.0548 1.0252 1.0252 0.9604 0.9604
0.6574 0.6574 0.4375 0.5461 0.2843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36449.78069436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29359733
PAW double counting = 34935.13322103 -34265.56560963
entropy T*S EENTRO = -0.01956518
eigenvalues EBANDS = -2572.12169055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42201167 eV
energy without entropy = -444.40244649 energy(sigma->0) = -444.41548995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) :-0.1848972E-02 (-0.6301012E-04)
number of electron 325.9999840 magnetization
augmentation part 9.1502303 magnetization
Broyden mixing:
rms(total) = 0.12638E-01 rms(broyden)= 0.12589E-01
rms(prec ) = 0.14353E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1669
2.6162 2.6162 1.9745 1.9745 1.1785 1.1785 0.9655 0.9655 0.8790 0.8790
0.8520 0.6588 0.6588 0.2843 0.4374 0.5524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36451.00891568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31801373
PAW double counting = 34929.89061151 -34260.31707002
entropy T*S EENTRO = -0.01984390
eigenvalues EBANDS = -2570.92538597
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42386064 eV
energy without entropy = -444.40401675 energy(sigma->0) = -444.41724601
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.7684341E-03 (-0.3085194E-04)
number of electron 325.9999840 magnetization
augmentation part 9.1479301 magnetization
Broyden mixing:
rms(total) = 0.10274E-01 rms(broyden)= 0.10254E-01
rms(prec ) = 0.11424E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
3.1437 2.5921 2.0141 2.0141 1.2358 1.2358 0.9384 0.9384 0.8566 0.8566
0.8624 0.8624 0.6642 0.6642 0.4374 0.2843 0.5455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36451.32860367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31428201
PAW double counting = 34917.05183424 -34247.47172799
entropy T*S EENTRO = -0.02023500
eigenvalues EBANDS = -2570.60890835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42462908 eV
energy without entropy = -444.40439408 energy(sigma->0) = -444.41788408
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.7547792E-03 (-0.9974857E-05)
number of electron 325.9999840 magnetization
augmentation part 9.1506917 magnetization
Broyden mixing:
rms(total) = 0.14965E-01 rms(broyden)= 0.14958E-01
rms(prec ) = 0.16738E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
2.6350 2.6350 2.0595 2.0595 1.2385 1.2117 1.2117 1.0230 1.0230 0.9641
0.9641 0.8120 0.8120 0.6614 0.6614 0.2843 0.4374 0.5492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36451.94270007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31555551
PAW double counting = 34913.32468327 -34243.74360651
entropy T*S EENTRO = -0.01986149
eigenvalues EBANDS = -2569.99818426
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42538386 eV
energy without entropy = -444.40552237 energy(sigma->0) = -444.41876336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.2709166E-06 (-0.1463652E-04)
number of electron 325.9999840 magnetization
augmentation part 9.1461474 magnetization
Broyden mixing:
rms(total) = 0.33742E-02 rms(broyden)= 0.31531E-02
rms(prec ) = 0.35801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1877
2.8827 2.2887 2.0002 2.0002 1.6730 1.6730 1.0116 1.0116 0.9620 0.9620
0.9561 0.8647 0.8647 0.8214 0.6615 0.6615 0.2843 0.4374 0.5489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36452.06758026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31686860
PAW double counting = 34911.31512527 -34241.73537065
entropy T*S EENTRO = -0.02084697
eigenvalues EBANDS = -2569.87230980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42538413 eV
energy without entropy = -444.40453716 energy(sigma->0) = -444.41843514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.4539811E-03 (-0.4758234E-05)
number of electron 325.9999840 magnetization
augmentation part 9.1449172 magnetization
Broyden mixing:
rms(total) = 0.15740E-02 rms(broyden)= 0.15185E-02
rms(prec ) = 0.17614E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2157
3.3510 2.4977 1.9173 1.9173 1.4224 1.4224 1.3656 1.3656 1.0428 1.0428
0.9603 0.9603 0.8578 0.8578 0.6597 0.6597 0.7417 0.2843 0.5493 0.4374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36452.45587886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32255153
PAW double counting = 34912.43057556 -34242.85176548
entropy T*S EENTRO = -0.02100178
eigenvalues EBANDS = -2569.48904876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42583811 eV
energy without entropy = -444.40483633 energy(sigma->0) = -444.41883752
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2911903E-03 (-0.5553922E-05)
number of electron 325.9999840 magnetization
augmentation part 9.1443641 magnetization
Broyden mixing:
rms(total) = 0.89650E-03 rms(broyden)= 0.88645E-03
rms(prec ) = 0.10447E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2457
3.2611 2.4899 2.0007 2.0007 1.9283 1.7028 1.7028 1.0380 1.0380 0.9651
0.9651 0.8942 0.8942 0.9059 0.9059 0.8745 0.6608 0.6608 0.2843 0.4374
0.5491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36452.84564228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32500468
PAW double counting = 34911.48882250 -34241.90895833
entropy T*S EENTRO = -0.02104782
eigenvalues EBANDS = -2569.10303774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42612930 eV
energy without entropy = -444.40508148 energy(sigma->0) = -444.41911336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1376
total energy-change (2. order) :-0.1278486E-03 (-0.1579170E-05)
number of electron 325.9999840 magnetization
augmentation part 9.1452503 magnetization
Broyden mixing:
rms(total) = 0.18066E-02 rms(broyden)= 0.18027E-02
rms(prec ) = 0.20443E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3442
5.1960 2.7221 2.4916 2.0852 2.0852 1.3581 1.3581 1.0708 1.0708 0.9848
0.9848 1.1007 0.9514 0.9514 0.8634 0.8634 0.8425 0.6606 0.6606 0.2843
0.4374 0.5492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36452.98847769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32295119
PAW double counting = 34909.55323382 -34239.97230334
entropy T*S EENTRO = -0.02095279
eigenvalues EBANDS = -2568.95943802
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42625715 eV
energy without entropy = -444.40530436 energy(sigma->0) = -444.41927288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.7464751E-04 (-0.1758995E-05)
number of electron 325.9999840 magnetization
augmentation part 9.1445150 magnetization
Broyden mixing:
rms(total) = 0.54037E-03 rms(broyden)= 0.50892E-03
rms(prec ) = 0.54816E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3396
5.7259 2.6462 2.2340 1.9577 1.9577 1.5435 1.3762 1.3762 1.0398 1.0398
0.9893 0.9893 0.9887 0.9887 0.8350 0.8350 0.8474 0.8474 0.6608 0.6608
0.2843 0.4374 0.5492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36453.20311804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32454818
PAW double counting = 34909.66923267 -34240.08859680
entropy T*S EENTRO = -0.02111678
eigenvalues EBANDS = -2568.74601072
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42633180 eV
energy without entropy = -444.40521502 energy(sigma->0) = -444.41929287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1891095E-04 (-0.2972544E-06)
number of electron 325.9999840 magnetization
augmentation part 9.1448213 magnetization
Broyden mixing:
rms(total) = 0.52023E-03 rms(broyden)= 0.51900E-03
rms(prec ) = 0.60838E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3858
6.1086 2.5044 2.5044 2.0599 2.0599 1.8478 1.8478 1.0555 1.0555 1.2078
1.2078 0.9849 0.9849 0.9384 0.9384 0.8288 0.8288 0.8844 0.8193 0.6606
0.6606 0.2843 0.4374 0.5492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36453.23410242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32405437
PAW double counting = 34909.53002870 -34239.94913420
entropy T*S EENTRO = -0.02106608
eigenvalues EBANDS = -2568.71486076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42635071 eV
energy without entropy = -444.40528462 energy(sigma->0) = -444.41932868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1880413E-04 (-0.2389490E-06)
number of electron 325.9999840 magnetization
augmentation part 9.1448860 magnetization
Broyden mixing:
rms(total) = 0.61167E-03 rms(broyden)= 0.61157E-03
rms(prec ) = 0.68424E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4120
6.6116 2.9447 2.7657 2.0701 2.0701 1.7918 1.7918 1.0539 1.0539 1.1181
1.1181 0.9921 0.9921 0.2843 1.0063 1.0063 0.4374 0.6607 0.6607 0.8619
0.8619 0.8741 0.8741 0.8480 0.5492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36453.25755119
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32427790
PAW double counting = 34909.82806868 -34240.24690938
entropy T*S EENTRO = -0.02106087
eigenvalues EBANDS = -2568.69192434
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42636951 eV
energy without entropy = -444.40530864 energy(sigma->0) = -444.41934922
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1048115E-04 (-0.1235053E-06)
number of electron 325.9999840 magnetization
augmentation part 9.1446196 magnetization
Broyden mixing:
rms(total) = 0.28161E-03 rms(broyden)= 0.27733E-03
rms(prec ) = 0.29540E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
6.9609 2.8184 2.8184 1.9333 1.9333 1.7753 1.7753 1.4743 1.0577 1.0577
1.1978 1.1978 0.9941 0.9941 0.2843 0.9775 0.9775 0.4374 0.6607 0.6607
0.5492 0.8714 0.8714 0.8733 0.8733 0.7964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36453.27643135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32469003
PAW double counting = 34910.39896587 -34240.81794411
entropy T*S EENTRO = -0.02109963
eigenvalues EBANDS = -2568.67329048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42637999 eV
energy without entropy = -444.40528036 energy(sigma->0) = -444.41934678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 928
total energy-change (2. order) :-0.4265181E-05 (-0.5279276E-07)
number of electron 325.9999840 magnetization
augmentation part 9.1446196 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.75685548
-Hartree energ DENC = -36453.29080685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32489158
PAW double counting = 34910.52661225 -34240.94579176
entropy T*S EENTRO = -0.02109254
eigenvalues EBANDS = -2568.65892661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42638426 eV
energy without entropy = -444.40529172 energy(sigma->0) = -444.41935341
--------------------------------------------------------------------------------------------------------
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 -89.5722 2 -89.6215 3 -89.5720 4 -89.5859 5 -89.7102
6 -89.7342 7 -89.4478 8 -89.9175 9 -89.4523 10 -89.9096
11 -90.5591 12 -89.5475 13 -89.5881 14 -89.5496 15 -89.6255
16 -89.7131 17 -89.7168 18 -89.5602 19 -89.9092 20 -89.5655
21 -89.9184 22 -89.5700 23 -89.6286 24 -89.5708 25 -89.5853
26 -89.8630 27 -89.6876 28 -89.4290 29 -89.9182 30 -89.4333
31 -89.9094 32 -89.5501 33 -89.5859 34 -89.5505 35 -89.6313
36 -89.6743 37 -89.8495 38 -89.5895 39 -89.9091 40 -89.5901
41 -89.9171 42 -90.5428 43 -76.5743 44 -76.5837 45 -76.7107
46 -76.7158 47 -76.5142 48 -76.3183 49 -76.7158 50 -76.7125
51 -76.2981 52 -76.5278 53 -76.7099 54 -76.7148 55 -76.5501
56 -76.5623 57 -76.7146 58 -76.7098 59 -39.8028 60 -40.0189
61 -40.0505 62 -39.7454 63 -40.2430 64 -40.0483 65 -40.0212
66 -40.1600 67 -39.7162 68 -40.0214 69 -40.0504 70 -39.7164
71 -40.0511 72 -40.0179 73 -38.6774 74 -68.4619 75 -80.9261
76 -80.5978 77 -80.6123 78 -80.9922 79 -80.0405 80 -79.7904
E-fermi : -0.5270 XC(G=0): -5.5675 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2755 2.00000
2 -25.2320 2.00000
3 -24.6458 2.00000
4 -24.6362 2.00000
5 -24.2517 2.00000
6 -21.4515 2.00000
7 -21.4082 2.00000
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10 -20.9197 2.00000
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14 -20.7792 2.00000
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17 -20.6175 2.00000
18 -20.5991 2.00000
19 -20.5432 2.00000
20 -20.4795 2.00000
21 -20.4182 2.00000
22 -20.2076 2.00000
23 -16.4966 2.00000
24 -12.1012 2.00000
25 -11.4337 2.00000
26 -11.1130 2.00000
27 -11.0254 2.00000
28 -10.7323 2.00000
29 -10.7146 2.00000
30 -10.4765 2.00000
31 -10.4135 2.00000
32 -10.2165 2.00000
33 -10.1858 2.00000
34 -10.0780 2.00000
35 -10.0612 2.00000
36 -9.9717 2.00000
37 -9.9686 2.00000
38 -9.8290 2.00000
39 -9.7965 2.00000
40 -9.7798 2.00000
41 -9.5028 2.00000
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48 -8.8960 2.00000
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50 -8.6801 2.00000
51 -8.6152 2.00000
52 -8.4834 2.00000
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54 -8.2350 2.00000
55 -8.1402 2.00000
56 -8.0406 2.00000
57 -7.9152 2.00000
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60 -7.5463 2.00000
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62 -7.4347 2.00000
63 -7.3657 2.00000
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66 -7.0586 2.00000
67 -6.9896 2.00000
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69 -6.8706 2.00000
70 -6.7810 2.00000
71 -6.7221 2.00000
72 -6.6589 2.00000
73 -6.6458 2.00000
74 -6.5796 2.00000
75 -6.5725 2.00000
76 -6.5131 2.00000
77 -6.4374 2.00000
78 -6.3359 2.00000
79 -6.1629 2.00000
80 -6.0923 2.00000
81 -6.0308 2.00000
82 -5.9343 2.00000
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84 -5.7827 2.00000
85 -5.6119 2.00000
86 -5.5793 2.00000
87 -5.5171 2.00000
88 -5.4862 2.00000
89 -5.4416 2.00000
90 -5.4285 2.00000
91 -5.3108 2.00000
92 -5.2306 2.00000
93 -5.2051 2.00000
94 -5.1566 2.00000
95 -5.0584 2.00000
96 -4.9244 2.00000
97 -4.9085 2.00000
98 -4.8273 2.00000
99 -4.7638 2.00000
100 -4.7389 2.00000
101 -4.7380 2.00000
102 -4.7302 2.00000
103 -4.5783 2.00000
104 -4.5551 2.00000
105 -4.5009 2.00000
106 -4.4501 2.00000
107 -4.4343 2.00000
108 -4.4109 2.00000
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110 -4.3709 2.00000
111 -4.3618 2.00000
112 -4.3253 2.00000
113 -4.3041 2.00000
114 -4.2706 2.00000
115 -4.2334 2.00000
116 -4.1821 2.00000
117 -4.1539 2.00000
118 -4.1426 2.00000
119 -4.0872 2.00000
120 -3.9654 2.00000
121 -3.9284 2.00000
122 -3.9081 2.00000
123 -3.8368 2.00000
124 -3.8340 2.00000
125 -3.7532 2.00000
126 -3.5286 2.00000
127 -3.4795 2.00000
128 -3.4601 2.00000
129 -3.4511 2.00000
130 -3.3670 2.00000
131 -3.3016 2.00000
132 -3.2709 2.00000
133 -3.2215 2.00000
134 -3.2023 2.00000
135 -3.1883 2.00000
136 -2.9368 2.00000
137 -2.8965 2.00000
138 -2.5414 2.00000
139 -2.4142 2.00000
140 -2.3850 2.00000
141 -2.3324 2.00000
142 -2.3005 2.00000
143 -2.2064 2.00000
144 -2.1926 2.00000
145 -2.0794 2.00000
146 -2.0710 2.00000
147 -2.0557 2.00000
148 -2.0340 2.00000
149 -1.9894 2.00000
150 -1.9823 2.00000
151 -1.9578 2.00000
152 -1.9021 2.00000
153 -1.8507 2.00000
154 -1.8280 2.00000
155 -1.7023 2.00000
156 -1.6834 2.00000
157 -1.5390 2.00000
158 -1.5269 2.00000
159 -1.4046 2.00000
160 -1.1878 2.00003
161 -0.9998 2.00416
162 -0.7318 2.05488
163 -0.4514 0.40797
164 -0.4169 0.20700
165 0.5623 -0.00000
166 0.8904 -0.00000
167 0.8956 -0.00000
168 0.9571 -0.00000
169 0.9629 -0.00000
170 0.9677 -0.00000
171 1.1357 -0.00000
172 1.1662 -0.00000
173 1.1924 -0.00000
174 1.2535 -0.00000
175 1.3014 -0.00000
176 1.4684 -0.00000
177 1.4833 -0.00000
178 1.6309 -0.00000
179 1.7797 -0.00000
180 1.8187 -0.00000
181 1.9507 -0.00000
182 1.9538 -0.00000
183 2.3242 -0.00000
184 2.3310 -0.00000
185 2.4049 -0.00000
186 2.4819 -0.00000
187 2.4877 -0.00000
188 2.5227 -0.00000
189 2.6508 -0.00000
190 2.7005 -0.00000
191 2.7097 -0.00000
192 2.7383 -0.00000
193 2.7741 -0.00000
194 2.7831 -0.00000
195 2.7951 -0.00000
196 3.0678 -0.00000
197 3.0762 -0.00000
198 3.1511 -0.00000
199 3.2360 -0.00000
200 3.4233 -0.00000
201 3.4313 -0.00000
202 3.4376 -0.00000
203 3.4581 -0.00000
204 3.4660 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2724 2.00000
2 -25.2337 2.00000
3 -24.6453 2.00000
4 -24.6357 2.00000
5 -24.2510 2.00000
6 -21.2938 2.00000
7 -21.2927 2.00000
8 -21.2608 2.00000
9 -21.2596 2.00000
10 -21.1841 2.00000
11 -21.1632 2.00000
12 -20.9460 2.00000
13 -20.7087 2.00000
14 -20.6407 2.00000
15 -20.6000 2.00000
16 -20.5987 2.00000
17 -20.5891 2.00000
18 -20.5596 2.00000
19 -20.5581 2.00000
20 -20.5411 2.00000
21 -20.3819 2.00000
22 -20.3467 2.00000
23 -16.4961 2.00000
24 -11.5773 2.00000
25 -11.5653 2.00000
26 -10.9869 2.00000
27 -10.9358 2.00000
28 -10.7785 2.00000
29 -10.6805 2.00000
30 -10.5755 2.00000
31 -10.5586 2.00000
32 -10.5340 2.00000
33 -10.3978 2.00000
34 -10.3321 2.00000
35 -10.2555 2.00000
36 -10.1208 2.00000
37 -10.0552 2.00000
38 -10.0224 2.00000
39 -9.9854 2.00000
40 -9.5949 2.00000
41 -9.5665 2.00000
42 -9.4222 2.00000
43 -9.3655 2.00000
44 -9.2934 2.00000
45 -9.2334 2.00000
46 -9.1307 2.00000
47 -9.1281 2.00000
48 -9.0940 2.00000
49 -9.0541 2.00000
50 -8.5841 2.00000
51 -8.4551 2.00000
52 -8.3986 2.00000
53 -8.1959 2.00000
54 -8.1928 2.00000
55 -8.1104 2.00000
56 -8.0418 2.00000
57 -7.9910 2.00000
58 -7.8148 2.00000
59 -7.6063 2.00000
60 -7.3619 2.00000
61 -7.3234 2.00000
62 -7.2663 2.00000
63 -7.2611 2.00000
64 -7.1738 2.00000
65 -7.1477 2.00000
66 -7.1244 2.00000
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68 -6.9058 2.00000
69 -6.8900 2.00000
70 -6.6455 2.00000
71 -6.6130 2.00000
72 -6.5093 2.00000
73 -6.4163 2.00000
74 -6.3928 2.00000
75 -6.2902 2.00000
76 -6.1446 2.00000
77 -5.9671 2.00000
78 -5.8426 2.00000
79 -5.8110 2.00000
80 -5.8003 2.00000
81 -5.7471 2.00000
82 -5.7253 2.00000
83 -5.6460 2.00000
84 -5.6338 2.00000
85 -5.6000 2.00000
86 -5.5075 2.00000
87 -5.4356 2.00000
88 -5.4103 2.00000
89 -5.2546 2.00000
90 -5.2064 2.00000
91 -5.1931 2.00000
92 -5.1765 2.00000
93 -5.1119 2.00000
94 -5.1029 2.00000
95 -5.0960 2.00000
96 -4.9655 2.00000
97 -4.9470 2.00000
98 -4.9323 2.00000
99 -4.8926 2.00000
100 -4.8436 2.00000
101 -4.7761 2.00000
102 -4.7496 2.00000
103 -4.7252 2.00000
104 -4.6889 2.00000
105 -4.6581 2.00000
106 -4.6293 2.00000
107 -4.5673 2.00000
108 -4.5093 2.00000
109 -4.4355 2.00000
110 -4.3759 2.00000
111 -4.3617 2.00000
112 -4.3512 2.00000
113 -4.3157 2.00000
114 -4.3018 2.00000
115 -4.2530 2.00000
116 -4.2345 2.00000
117 -4.2037 2.00000
118 -4.1087 2.00000
119 -4.0811 2.00000
120 -4.0377 2.00000
121 -3.9769 2.00000
122 -3.9552 2.00000
123 -3.8508 2.00000
124 -3.8057 2.00000
125 -3.7239 2.00000
126 -3.6943 2.00000
127 -3.6460 2.00000
128 -3.6387 2.00000
129 -3.5746 2.00000
130 -3.5622 2.00000
131 -3.4408 2.00000
132 -3.3957 2.00000
133 -3.2271 2.00000
134 -3.1923 2.00000
135 -3.1054 2.00000
136 -3.0814 2.00000
137 -3.0056 2.00000
138 -3.0021 2.00000
139 -2.8469 2.00000
140 -2.8318 2.00000
141 -2.8223 2.00000
142 -2.7763 2.00000
143 -2.6630 2.00000
144 -2.6165 2.00000
145 -2.5375 2.00000
146 -2.4602 2.00000
147 -2.3930 2.00000
148 -2.3312 2.00000
149 -2.1776 2.00000
150 -2.0705 2.00000
151 -2.0671 2.00000
152 -1.9713 2.00000
153 -1.9572 2.00000
154 -1.9244 2.00000
155 -1.9112 2.00000
156 -1.7815 2.00000
157 -1.7723 2.00000
158 -1.6907 2.00000
159 -1.6632 2.00000
160 -1.6092 2.00000
161 -1.5931 2.00000
162 -1.4549 2.00000
163 -1.4436 2.00000
164 -0.4501 0.39963
165 0.6298 -0.00000
166 0.6362 -0.00000
167 1.1039 -0.00000
168 1.1053 -0.00000
169 1.8066 -0.00000
170 1.8178 -0.00000
171 1.8640 -0.00000
172 1.8711 -0.00000
173 1.8930 -0.00000
174 1.8988 -0.00000
175 2.0506 -0.00000
176 2.0566 -0.00000
177 2.2483 -0.00000
178 2.2604 -0.00000
179 2.4414 -0.00000
180 2.4529 -0.00000
181 2.5186 -0.00000
182 2.5235 -0.00000
183 2.6204 -0.00000
184 2.6327 -0.00000
185 2.6410 -0.00000
186 2.6561 -0.00000
187 2.6589 -0.00000
188 2.6712 -0.00000
189 2.8617 -0.00000
190 2.8642 -0.00000
191 2.8950 -0.00000
192 2.9066 -0.00000
193 3.0706 -0.00000
194 3.0920 -0.00000
195 3.5953 -0.00000
196 3.6009 -0.00000
197 3.6683 -0.00000
198 3.6793 -0.00000
199 3.7475 -0.00000
200 3.7523 -0.00000
201 3.7647 -0.00000
202 3.7710 -0.00000
203 3.8785 -0.00000
204 3.8876 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2749 2.00000
2 -25.2313 2.00000
3 -24.6455 2.00000
4 -24.6360 2.00000
5 -24.2515 2.00000
6 -21.4349 2.00000
7 -21.4256 2.00000
8 -21.3452 2.00000
9 -20.9457 2.00000
10 -20.9194 2.00000
11 -20.9192 2.00000
12 -20.9157 2.00000
13 -20.9147 2.00000
14 -20.7792 2.00000
15 -20.7478 2.00000
16 -20.7224 2.00000
17 -20.6181 2.00000
18 -20.5973 2.00000
19 -20.5383 2.00000
20 -20.4578 2.00000
21 -20.4382 2.00000
22 -20.2089 2.00000
23 -16.4965 2.00000
24 -11.8518 2.00000
25 -11.8220 2.00000
26 -11.2212 2.00000
27 -11.1923 2.00000
28 -10.6304 2.00000
29 -10.5622 2.00000
30 -10.2989 2.00000
31 -10.1880 2.00000
32 -10.0760 2.00000
33 -10.0718 2.00000
34 -10.0112 2.00000
35 -9.9659 2.00000
36 -9.9070 2.00000
37 -9.8884 2.00000
38 -9.8669 2.00000
39 -9.8376 2.00000
40 -9.8062 2.00000
41 -9.7923 2.00000
42 -9.5203 2.00000
43 -9.4793 2.00000
44 -9.4071 2.00000
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48 -9.0296 2.00000
49 -8.9990 2.00000
50 -8.6908 2.00000
51 -8.5633 2.00000
52 -8.5204 2.00000
53 -8.5061 2.00000
54 -8.2033 2.00000
55 -8.0873 2.00000
56 -8.0054 2.00000
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soft charge-density along one line, 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 27745.39855-33141.87444 27132.16723 56.76839 -59.28178 -160.69791
Hartree 32157.24375-26875.63207 31171.63592 50.87946 -57.86930 -100.36064
E(xc) -1327.83714 -1329.48669 -1327.30939 0.03845 0.03647 -0.21298
Local -64145.11092 55738.45604-62537.01746 -117.25092 117.46518 235.53050
n-local 898.62455 907.14822 907.82066 -1.43102 0.01851 -0.21419
augment -27.48667 -17.21390 -25.03130 0.36139 0.24885 5.51452
Kinetic 4551.59328 4555.72167 4513.10359 10.27332 -0.96782 18.88257
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0179287 -18.3245022 -20.0740968 -0.3609282 -0.3498923 -1.5581294
in kB -2.2989289 -13.9588214 -15.2915877 -0.2749397 -0.2665330 -1.1869163
external PRESSURE = -10.5164460 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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0.262E+02 0.619E+03 -.501E+02 -.500E+02 -.640E+03 0.566E+02 0.238E+02 0.209E+02 -.650E+01 -.397E-04 0.121E-02 -.748E-04
-.789E+00 -.435E+03 0.145E+02 0.237E+02 0.456E+03 -.211E+02 -.229E+02 -.206E+02 0.659E+01 0.109E-03 -.140E-02 -.108E-03
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0.261E+02 0.619E+03 0.503E+02 -.499E+02 -.640E+03 -.568E+02 0.238E+02 0.209E+02 0.649E+01 -.434E-04 0.110E-02 -.930E-04
0.259E+02 0.615E+03 -.506E+02 -.495E+02 -.636E+03 0.567E+02 0.236E+02 0.207E+02 -.609E+01 -.312E-04 0.148E-02 0.316E-03
0.359E+02 -.338E+03 0.531E+02 -.667E+02 0.341E+03 -.356E+02 0.309E+02 -.287E+01 -.175E+02 -.174E-03 -.180E-02 0.119E-03
-.464E+02 -.441E+03 -.200E+02 0.687E+02 0.462E+03 0.262E+02 -.223E+02 -.210E+02 -.625E+01 -.347E-04 -.143E-02 0.436E-04
0.258E+02 0.616E+03 0.505E+02 -.494E+02 -.637E+03 -.566E+02 0.236E+02 0.208E+02 0.616E+01 -.476E-04 0.157E-02 -.148E-03
0.261E+02 0.619E+03 -.500E+02 -.499E+02 -.640E+03 0.566E+02 0.238E+02 0.209E+02 -.654E+01 -.388E-04 0.120E-02 -.783E-04
-.473E+02 -.452E+03 0.699E+01 0.698E+02 0.473E+03 -.135E+02 -.225E+02 -.210E+02 0.648E+01 0.418E-04 -.147E-02 -.144E-03
0.750E+01 -.204E+03 -.124E+02 -.103E+02 0.197E+03 -.466E+01 0.284E+01 0.649E+01 0.171E+02 -.132E-03 -.175E-02 -.308E-03
0.261E+02 0.619E+03 0.504E+02 -.498E+02 -.640E+03 -.569E+02 0.238E+02 0.209E+02 0.650E+01 -.341E-04 0.110E-02 -.874E-04
0.258E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.567E+02 0.236E+02 0.208E+02 -.607E+01 -.585E-04 0.145E-02 0.312E-03
0.403E+02 -.854E+02 0.316E+02 -.454E+02 0.863E+02 -.361E+02 0.513E+01 -.861E+00 0.452E+01 0.792E-04 -.275E-03 0.474E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.810E+00 -.466E+01 -.119E-04 0.244E-03 -.202E-05
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.851E+00 0.470E+01 0.542E-05 0.167E-03 -.237E-04
0.422E+02 -.854E+02 -.289E+02 -.473E+02 0.864E+02 0.334E+02 0.513E+01 -.104E+01 -.449E+01 0.942E-04 -.265E-03 -.683E-04
0.446E+02 -.117E+03 -.170E+02 -.508E+02 0.123E+03 0.167E+02 0.610E+01 -.549E+01 0.309E+00 0.118E-03 -.426E-03 0.998E-05
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.833E+00 -.471E+01 0.163E-04 0.161E-03 -.208E-06
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.823E+00 0.466E+01 -.236E-05 0.239E-03 0.295E-04
-.417E+02 -.116E+03 0.183E+02 0.476E+02 0.121E+03 -.182E+02 -.593E+01 -.547E+01 -.135E+00 -.111E-03 -.429E-03 0.710E-05
0.383E+02 -.821E+02 0.300E+02 -.435E+02 0.830E+02 -.344E+02 0.518E+01 -.935E+00 0.440E+01 0.200E-04 -.246E-03 0.705E-05
-.412E+02 0.108E+03 -.307E+02 0.465E+02 -.109E+03 0.354E+02 -.527E+01 0.812E+00 -.466E+01 -.795E-05 0.243E-03 0.163E-05
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.843E+00 0.471E+01 0.355E-05 0.166E-03 -.225E-04
0.350E+02 -.846E+02 -.330E+02 -.400E+02 0.855E+02 0.375E+02 0.506E+01 -.912E+00 -.444E+01 0.102E-03 -.263E-03 -.104E-03
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 0.231E-05 0.161E-03 -.127E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.810E+00 0.466E+01 -.289E-04 0.239E-03 0.484E-04
0.102E+02 -.141E+03 -.834E+01 -.107E+02 0.148E+03 0.877E+01 0.503E+00 -.676E+01 -.418E+00 -.151E-04 -.727E-03 0.429E-04
0.979E+01 -.488E+03 -.933E+01 -.959E+01 0.485E+03 0.926E+01 -.189E+00 0.314E+01 0.103E+00 -.374E-04 -.204E-02 0.996E-04
-.206E+03 -.747E+03 -.498E+02 0.247E+03 0.761E+03 0.428E+02 -.411E+02 -.132E+02 0.700E+01 -.427E-03 -.255E-02 0.354E-03
-.549E+02 -.772E+03 0.321E+03 0.662E+02 0.791E+03 -.364E+03 -.113E+02 -.187E+02 0.427E+02 -.432E-04 -.230E-02 -.124E-03
0.506E+02 -.780E+03 -.323E+03 -.604E+02 0.798E+03 0.366E+03 0.976E+01 -.182E+02 -.432E+02 0.104E-03 -.206E-02 0.151E-03
0.202E+03 -.745E+03 0.575E+02 -.243E+03 0.757E+03 -.525E+02 0.409E+02 -.125E+02 -.503E+01 0.454E-03 -.268E-02 -.122E-03
0.193E+03 -.696E+03 -.192E+03 -.205E+03 0.701E+03 0.203E+03 0.122E+02 -.553E+01 -.115E+02 -.285E-02 0.541E-03 0.344E-02
-.206E+03 -.675E+03 0.211E+03 0.218E+03 0.678E+03 -.222E+03 -.124E+02 -.285E+01 0.117E+02 0.310E-02 0.111E-02 -.318E-02
-----------------------------------------------------------------------------------------------
-.743E+02 -.214E+00 0.524E+00 0.000E+00 -.227E-11 -.284E-13 0.743E+02 0.205E+00 -.520E+00 0.558E-03 -.274E-01 0.660E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49844 7.76879 0.68765 0.001652 -0.004391 0.002159
6.49793 9.75271 4.82002 0.002260 0.000887 0.008792
0.74929 7.76895 2.09489 0.001476 -0.004385 -0.001474
0.74952 9.69978 3.44804 0.002126 -0.004472 -0.003239
6.53978 13.69237 4.71457 -0.003654 -0.015012 -0.005440
0.78909 13.60194 3.34565 -0.006526 0.000229 -0.007378
6.51337 11.60293 0.70195 -0.001632 0.001087 0.001214
6.47118 5.79706 4.79009 0.002111 0.000199 0.001833
0.75964 11.60338 2.09263 0.004982 0.002820 0.004811
0.72394 5.78047 3.40558 0.001575 -0.000201 -0.002788
2.63916 16.63815 5.64829 0.037876 0.022269 0.053089
6.49843 7.78455 6.11533 -0.001090 -0.001906 -0.003013
6.50783 9.70344 10.17616 -0.002369 -0.006997 0.004649
0.75190 7.78760 7.51156 0.002304 0.000129 0.002281
0.75871 9.75960 8.80178 0.003955 0.002489 -0.009298
6.51549 13.59812 10.28429 -0.004308 -0.002781 0.009925
0.75809 13.69284 8.91700 -0.003473 0.020588 -0.012098
6.51098 11.74788 6.10392 0.003365 0.000997 -0.000253
6.47096 5.77874 10.21596 0.000849 0.001397 0.003039
0.75601 11.75415 7.51388 0.002561 0.001580 -0.000473
0.72372 5.79769 8.83159 0.001563 -0.000914 -0.002175
2.66498 7.76610 0.68889 0.001054 0.001066 0.002344
2.66933 9.74763 4.81468 0.000078 0.006300 0.013287
4.58187 7.76703 2.09289 0.005194 -0.005132 -0.004214
4.58641 9.69911 3.44284 -0.002858 -0.004708 -0.002998
2.72209 13.64545 4.69083 -0.004237 0.005744 0.010668
4.63906 13.59763 3.33036 0.004578 -0.002461 -0.008423
2.67283 11.59506 0.71326 0.001637 0.000080 -0.007887
2.64058 5.79553 4.78937 0.002804 -0.002132 0.002010
4.59938 11.59991 2.08135 -0.005834 0.004698 0.011128
4.55593 5.77882 3.40392 0.004509 0.002480 -0.000668
2.66747 7.78210 6.11437 0.002012 0.002406 -0.003483
2.67042 9.70086 10.17950 0.003742 -0.003733 0.006329
4.58265 7.78513 7.51257 0.002059 0.000388 0.005283
4.58880 9.75357 8.80857 -0.001910 0.001170 -0.010545
2.66547 13.58739 10.29916 -0.005325 0.008251 0.008296
4.57756 13.64103 8.94087 -0.003645 -0.013659 0.006167
2.67456 11.73354 6.11118 -0.000804 -0.007313 0.004422
2.63817 5.77679 10.21723 0.001688 0.000217 0.002633
4.59432 11.73720 7.50786 -0.003022 -0.000128 0.001440
4.55434 5.79645 8.83294 0.003792 0.000301 -0.002264
4.62181 16.65625 8.03582 -0.092409 0.026347 -0.058228
2.77435 15.01951 5.61263 0.002816 -0.039134 -0.001348
0.85168 14.93107 2.30963 0.005581 -0.001440 0.005208
2.55725 4.50036 5.86911 0.000994 -0.002509 -0.001309
0.63977 4.47244 2.34090 0.000585 0.000798 0.000873
2.76690 14.90747 0.50211 0.003407 -0.006335 -0.006096
0.84950 15.10517 8.05021 0.062793 -0.074521 0.015765
2.55531 4.46892 0.44468 0.000118 -0.000902 -0.001715
0.64125 4.50540 7.74794 0.000771 0.001771 0.001855
6.45956 15.08524 5.61006 0.051840 0.060769 0.000393
4.70284 14.91606 2.28580 0.004070 -0.001585 0.008251
6.38799 4.50250 5.87067 0.000827 0.000500 -0.001489
4.47218 4.46972 2.34053 0.000543 0.001295 0.000380
6.60414 14.92775 0.47985 0.000350 -0.006512 -0.008850
4.53387 15.03472 8.05373 -0.011425 -0.019251 -0.011657
6.38830 4.47139 0.44421 0.001654 0.003189 -0.002137
4.47239 4.50473 7.74886 0.000890 -0.001639 0.002085
0.08790 15.02281 1.65566 -0.004129 -0.001347 0.003741
7.14906 4.41938 6.52244 0.002355 0.000601 0.000097
1.39831 4.38449 1.68862 0.002382 0.002150 0.000149
2.00286 15.02441 1.15090 -0.001918 -0.005318 -0.000809
0.10491 15.73657 8.03093 -0.082466 0.047424 0.002312
7.14631 4.38582 1.09759 0.001376 0.002268 -0.001509
1.40261 4.42051 7.09685 0.002209 0.001937 0.000252
7.19981 15.72895 5.60744 -0.061057 -0.047467 -0.004166
3.92706 15.01815 1.64657 -0.003476 0.002284 -0.000887
3.31791 4.41705 6.52120 0.002149 0.001131 0.000643
5.23032 4.38293 1.68771 0.002182 0.002616 -0.000021
5.83761 15.02796 1.13294 -0.000589 0.003130 0.001790
3.31384 4.38272 1.09724 0.002361 0.001501 -0.000697
5.23382 4.42157 7.09748 0.001573 0.000248 0.000336
3.49991 18.35025 6.94336 -0.018944 0.106065 0.010284
3.57865 17.31648 6.87891 0.004701 -0.136326 0.025957
6.17792 17.02013 7.81160 0.027730 0.013488 -0.002215
3.00259 17.22845 4.21068 0.004099 0.008266 -0.022120
4.30710 17.24038 9.48859 0.001646 -0.006614 0.005140
1.06423 16.97233 5.80568 0.007261 0.004544 -0.014202
3.26402 20.09821 7.19949 0.003548 0.002485 -0.006397
4.44456 20.17081 6.09268 0.022488 0.048645 -0.017343
-----------------------------------------------------------------------------------
total drift: -0.027255 -0.036611 0.004509
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4263842574 eV
energy without entropy= -444.4052917178 energy(sigma->0) = -444.41935341
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.926 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.059 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.484 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.717
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.790
17 0.705 0.924 0.162 1.791
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.771
20 0.725 0.919 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.918 0.164 1.787
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.709 0.930 0.152 1.791
37 0.704 0.920 0.166 1.790
38 0.724 0.921 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.486 2.068
43 1.236 2.976 0.005 4.217
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.245 2.941 0.010 4.196
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.194
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.978 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.004 0.000 0.150
74 0.959 2.263 0.008 3.230
75 1.472 3.754 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.23
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 805.601
User time (sec): 803.237
System time (sec): 2.364
Elapsed time (sec): 805.854
Maximum memory used (kb): 1592948.
Average memory used (kb): N/A
Minor page faults: 182301
Major page faults: 0
Voluntary context switches: 10035