./iterations/neb0_image01_iter72_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 00:18:10
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 35 2.36 15 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- 2 2.37 20 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 0.598 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 22 2.36 15 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 0.742- 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)
0.848004750 0.306748040 0.063445640
0.847958390 0.385085030 0.444764080
0.097779990 0.306755970 0.193310290
0.097814760 0.383000140 0.318159270
0.853432200 0.540644380 0.435043150
0.102970900 0.537068760 0.308700860
0.849957260 0.458140770 0.064770570
0.844444870 0.228893490 0.441999640
0.099098670 0.458158260 0.193092240
0.094458120 0.228237670 0.314251270
0.344459780 0.656972300 0.521140280
0.847996940 0.307370380 0.564281850
0.849232650 0.383145940 0.939006650
0.098111390 0.307491340 0.693130980
0.098995540 0.385355460 0.812161460
0.850206560 0.536913650 0.948986570
0.098901350 0.540652190 0.822812020
0.849651970 0.463860870 0.563204640
0.844412530 0.228165290 0.942668640
0.098649920 0.464098070 0.693331890
0.094427320 0.228918350 0.814928400
0.347759800 0.306642340 0.063553770
0.348333730 0.384880460 0.444279270
0.597899160 0.306675820 0.193125870
0.598497760 0.382967430 0.317689360
0.355224300 0.538805630 0.432850090
0.605402820 0.536895990 0.307289980
0.348776780 0.457826960 0.065825060
0.344572340 0.228834710 0.441935140
0.600198400 0.458011130 0.192043310
0.594514750 0.228169450 0.314094150
0.348079880 0.307276030 0.564193820
0.348474420 0.383039870 0.939305500
0.598005410 0.307395070 0.693223960
0.598818930 0.385120670 0.812792820
0.347832210 0.536492890 0.950339280
0.597357560 0.538626110 0.824991120
0.349023330 0.463287440 0.563890580
0.344258940 0.228092680 0.942784670
0.599540910 0.463441940 0.692789890
0.594308480 0.228873150 0.815053980
0.603175040 0.657683920 0.741536730
0.362085880 0.593072370 0.517916780
0.111150510 0.589551850 0.213111500
0.333698690 0.177695470 0.541566840
0.083476320 0.176590630 0.216005160
0.361046720 0.588618250 0.046317850
0.110860170 0.596437220 0.742790140
0.333443760 0.176453850 0.041037670
0.083670790 0.177892430 0.714937970
0.842929310 0.595641630 0.517661190
0.613688130 0.588954640 0.210901900
0.833593280 0.177780170 0.541714230
0.583589750 0.176480620 0.215966260
0.861826210 0.589411470 0.044279890
0.591678690 0.593678800 0.743128120
0.833633270 0.176547240 0.040996100
0.583615510 0.177870540 0.715020370
0.011488610 0.593165060 0.152766700
0.932903620 0.174499060 0.601857550
0.182458160 0.173117960 0.155816430
0.261362240 0.593236790 0.106200610
0.013874170 0.621356520 0.740999110
0.932549360 0.173171530 0.101285420
0.183017490 0.174541330 0.654856860
0.939574860 0.621046960 0.517464030
0.512460160 0.592980350 0.151909390
0.432951180 0.174403980 0.601740140
0.682521630 0.173055280 0.155727230
0.761787460 0.593362520 0.104542400
0.432427550 0.173048450 0.101249790
0.682973750 0.174585700 0.654914920
0.456797610 0.724578700 0.640665300
0.467174890 0.683731050 0.634671930
0.806282400 0.672036140 0.720818960
0.391783740 0.680252440 0.388518950
0.562056690 0.680754090 0.875527880
0.138909690 0.670163730 0.535788300
0.425761020 0.793573730 0.664467820
0.579918620 0.796379740 0.562330870
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)
0.84800475 0.30674804 0.06344564
0.84795839 0.38508503 0.44476408
0.09777999 0.30675597 0.19331029
0.09781476 0.38300014 0.31815927
0.85343220 0.54064438 0.43504315
0.10297090 0.53706876 0.30870086
0.84995726 0.45814077 0.06477057
0.84444487 0.22889349 0.44199964
0.09909867 0.45815826 0.19309224
0.09445812 0.22823767 0.31425127
0.34445978 0.65697230 0.52114028
0.84799694 0.30737038 0.56428185
0.84923265 0.38314594 0.93900665
0.09811139 0.30749134 0.69313098
0.09899554 0.38535546 0.81216146
0.85020656 0.53691365 0.94898657
0.09890135 0.54065219 0.82281202
0.84965197 0.46386087 0.56320464
0.84441253 0.22816529 0.94266864
0.09864992 0.46409807 0.69333189
0.09442732 0.22891835 0.81492840
0.34775980 0.30664234 0.06355377
0.34833373 0.38488046 0.44427927
0.59789916 0.30667582 0.19312587
0.59849776 0.38296743 0.31768936
0.35522430 0.53880563 0.43285009
0.60540282 0.53689599 0.30728998
0.34877678 0.45782696 0.06582506
0.34457234 0.22883471 0.44193514
0.60019840 0.45801113 0.19204331
0.59451475 0.22816945 0.31409415
0.34807988 0.30727603 0.56419382
0.34847442 0.38303987 0.93930550
0.59800541 0.30739507 0.69322396
0.59881893 0.38512067 0.81279282
0.34783221 0.53649289 0.95033928
0.59735756 0.53862611 0.82499112
0.34902333 0.46328744 0.56389058
0.34425894 0.22809268 0.94278467
0.59954091 0.46344194 0.69278989
0.59430848 0.22887315 0.81505398
0.60317504 0.65768392 0.74153673
0.36208588 0.59307237 0.51791678
0.11115051 0.58955185 0.21311150
0.33369869 0.17769547 0.54156684
0.08347632 0.17659063 0.21600516
0.36104672 0.58861825 0.04631785
0.11086017 0.59643722 0.74279014
0.33344376 0.17645385 0.04103767
0.08367079 0.17789243 0.71493797
0.84292931 0.59564163 0.51766119
0.61368813 0.58895464 0.21090190
0.83359328 0.17778017 0.54171423
0.58358975 0.17648062 0.21596626
0.86182621 0.58941147 0.04427989
0.59167869 0.59367880 0.74312812
0.83363327 0.17654724 0.04099610
0.58361551 0.17787054 0.71502037
0.01148861 0.59316506 0.15276670
0.93290362 0.17449906 0.60185755
0.18245816 0.17311796 0.15581643
0.26136224 0.59323679 0.10620061
0.01387417 0.62135652 0.74099911
0.93254936 0.17317153 0.10128542
0.18301749 0.17454133 0.65485686
0.93957486 0.62104696 0.51746403
0.51246016 0.59298035 0.15190939
0.43295118 0.17440398 0.60174014
0.68252163 0.17305528 0.15572723
0.76178746 0.59336252 0.10454240
0.43242755 0.17304845 0.10124979
0.68297375 0.17458570 0.65491492
0.45679761 0.72457870 0.64066530
0.46717489 0.68373105 0.63467193
0.80628240 0.67203614 0.72081896
0.39178374 0.68025244 0.38851895
0.56205669 0.68075409 0.87552788
0.13890969 0.67016373 0.53578830
0.42576102 0.79357373 0.66446782
0.57991862 0.79637974 0.56233087
position of ions in cartesian coordinates (Angst):
6.49834520 7.76876221 0.68757690
6.49798994 9.75274049 4.82002397
0.74929784 7.76896305 2.09495387
0.74956429 9.69993815 3.44797473
6.53993629 13.69246770 4.71467573
0.78907630 13.60191083 3.34547148
6.51330748 11.60296477 0.70193551
6.47106548 5.79700231 4.79006502
0.75940302 11.60340772 2.09259081
0.72384202 5.78039288 3.40562272
2.63962974 16.63861186 5.64773271
6.49828535 7.78452372 6.11526912
6.50775472 9.70363071 10.17625921
0.75183739 7.78758718 7.51164064
0.75861272 9.75958945 8.80160490
6.51521789 13.59798248 10.28441420
0.75789094 13.69266549 8.91702779
6.51096801 11.74783317 6.10359512
6.47081766 5.77855977 10.21594515
0.75596420 11.75384054 7.51381796
0.72360600 5.79763192 8.83159095
2.66491812 7.76608523 0.68874873
2.66931621 9.74755951 4.81476996
4.58176105 7.76693315 2.09295527
4.58634818 9.69910973 3.44288219
2.72211933 13.64589915 4.69090897
4.63926235 13.59753522 3.33018141
2.67271134 11.59501715 0.71336329
2.64049230 5.79551363 4.78936602
4.59938036 11.59968148 2.08122328
4.55582598 5.77866512 3.40391997
2.66737093 7.78213419 6.11431512
2.67039433 9.70094436 10.17949792
4.58257526 7.78514902 7.51264829
4.58880934 9.75364311 8.80844712
2.66547301 13.58732623 10.29907387
4.57761072 13.64135259 8.94064327
2.67460068 11.73331036 6.11102883
2.63809068 5.77672083 10.21720259
4.59434195 11.73722326 7.50794416
4.55424531 5.79648717 8.83295190
4.62219065 16.65663449 8.03622634
2.77470031 15.02026946 5.61279880
0.85175747 14.93110806 2.30954473
2.55716643 4.50035101 5.86910065
0.63968739 4.47236961 2.34090408
2.76673712 14.90746352 0.50195858
0.84953257 15.10548832 8.04980987
2.55521288 4.46890550 0.44473590
0.64117763 4.50533926 7.74796866
6.45945160 15.08533905 5.61002891
4.70275351 14.91598300 2.28559872
6.38790866 4.50249614 5.87069796
4.47210661 4.46958348 2.34048251
6.60426043 14.92755277 0.47987268
4.53409297 15.03562802 8.05347265
6.38821511 4.47127071 0.44428539
4.47230401 4.50478487 7.74886165
0.08803837 15.02261694 1.65557245
7.14893373 4.41939809 6.52248675
1.39819513 4.38442008 1.68862316
2.00284498 15.02443359 1.15092362
0.10631915 15.73659950 8.03040001
7.14621900 4.38577680 1.09765643
1.40248133 4.42046863 7.09685405
7.20005611 15.72875952 5.60789223
3.92703345 15.01793894 1.64628156
3.31774819 4.41699008 6.52121435
5.23023150 4.38283263 1.68765648
5.83765348 15.02761785 1.13295317
3.31373556 4.38265965 1.09727030
5.23369614 4.42159236 7.09748327
3.50048577 18.35082507 6.94305643
3.58000790 17.31630932 6.87810472
6.17862266 17.02012169 7.81170248
3.00227798 17.22820935 4.21048088
4.30709662 17.24091423 9.48832327
1.06447885 16.97270066 5.80647711
3.26264927 20.09820700 7.20101053
4.44397438 20.16927257 6.09412584
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2355
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) : 0.2088413E+04 (-0.1160644E+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 = 21735.29852153
-Hartree energ DENC = -35918.87936881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70418244
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00341634
eigenvalues EBANDS = -537.80084404
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.41326034 eV
energy without entropy = 2088.40984400 energy(sigma->0) = 2088.41212156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229668E+04 (-0.2142217E+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 = 21735.29852153
-Hartree energ DENC = -35918.87936881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70418244
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00662218
eigenvalues EBANDS = -2767.47171362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.25440340 eV
energy without entropy = -141.26102558 energy(sigma->0) = -141.25661079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3204608E+03 (-0.3168911E+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 = 21735.29852153
-Hartree energ DENC = -35918.87936881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70418244
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00111457
eigenvalues EBANDS = -3087.92478055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.71520708 eV
energy without entropy = -461.71409250 energy(sigma->0) = -461.71483555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1354417E+02 (-0.1332747E+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 = 21735.29852153
-Hartree energ DENC = -35918.87936881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70418244
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00404526
eigenvalues EBANDS = -3101.46601732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.25937454 eV
energy without entropy = -475.25532927 energy(sigma->0) = -475.25802611
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5372203E+00 (-0.5366692E+00)
number of electron 325.9999809 magnetization
augmentation part 12.3803302 magnetization
Broyden mixing:
rms(total) = 0.43533E+01 rms(broyden)= 0.43502E+01
rms(prec ) = 0.45632E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -35918.87936881
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70418244
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00337280
eigenvalues EBANDS = -3102.00391003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.79659479 eV
energy without entropy = -475.79322199 energy(sigma->0) = -475.79547052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1672756E+02 (-0.2428260E+02)
number of electron 325.9999823 magnetization
augmentation part 7.8954231 magnetization
Broyden mixing:
rms(total) = 0.41116E+01 rms(broyden)= 0.41096E+01
rms(prec ) = 0.45053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
0.5404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36302.54105657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.20163460
PAW double counting = 19960.11330616 -19291.81821089
entropy T*S EENTRO = 0.05143186
eigenvalues EBANDS = -2722.25653076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -459.06902987 eV
energy without entropy = -459.12046173 energy(sigma->0) = -459.08617382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1764
total energy-change (2. order) : 0.9293529E+01 (-0.4208656E+01)
number of electron 325.9999850 magnetization
augmentation part 9.3968631 magnetization
Broyden mixing:
rms(total) = 0.19730E+01 rms(broyden)= 0.19706E+01
rms(prec ) = 0.20697E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7739
1.1541 0.3936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36344.41219692
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57254298
PAW double counting = 23617.44441410 -22947.08373262
entropy T*S EENTRO = -0.02934854
eigenvalues EBANDS = -2671.44757510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.77550038 eV
energy without entropy = -449.74615184 energy(sigma->0) = -449.76571753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.4398202E+01 (-0.8672692E+00)
number of electron 325.9999849 magnetization
augmentation part 9.4873572 magnetization
Broyden mixing:
rms(total) = 0.11032E+01 rms(broyden)= 0.11029E+01
rms(prec ) = 0.11948E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1182
0.4282 0.9386 1.9876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36386.93803079
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.10172763
PAW double counting = 29062.24807622 -28392.60852197
entropy T*S EENTRO = -0.02414799
eigenvalues EBANDS = -2628.33679678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37729794 eV
energy without entropy = -445.35314996 energy(sigma->0) = -445.36924862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.9857325E+00 (-0.2109441E+01)
number of electron 325.9999849 magnetization
augmentation part 8.9001697 magnetization
Broyden mixing:
rms(total) = 0.96807E+00 rms(broyden)= 0.96054E+00
rms(prec ) = 0.10072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9136
1.9857 0.9655 0.4008 0.3022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36423.41766357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.42551862
PAW double counting = 34683.05440892 -34014.46106744
entropy T*S EENTRO = 0.02947601
eigenvalues EBANDS = -2598.17409873
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.36303045 eV
energy without entropy = -446.39250647 energy(sigma->0) = -446.37285579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.5128342E+00 (-0.1390781E+00)
number of electron 325.9999850 magnetization
augmentation part 8.9078580 magnetization
Broyden mixing:
rms(total) = 0.82975E+00 rms(broyden)= 0.82942E+00
rms(prec ) = 0.86709E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
1.8195 0.9590 0.4391 0.8034 0.8034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36423.94745246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54690808
PAW double counting = 34798.24711109 -34129.46121385
entropy T*S EENTRO = 0.03510704
eigenvalues EBANDS = -2597.45105187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85019625 eV
energy without entropy = -445.88530328 energy(sigma->0) = -445.86189859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7601342E+00 (-0.6254887E-01)
number of electron 325.9999850 magnetization
augmentation part 8.9473352 magnetization
Broyden mixing:
rms(total) = 0.59750E+00 rms(broyden)= 0.59744E+00
rms(prec ) = 0.63847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
2.1085 2.1085 0.4489 1.0368 0.8737 0.6798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36418.06665377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.07304003
PAW double counting = 34166.77187373 -33497.42489652
entropy T*S EENTRO = 0.00337091
eigenvalues EBANDS = -2602.62719214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09006202 eV
energy without entropy = -445.09343293 energy(sigma->0) = -445.09118566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) : 0.5339263E-01 (-0.4154397E+00)
number of electron 325.9999847 magnetization
augmentation part 9.7483767 magnetization
Broyden mixing:
rms(total) = 0.14594E+01 rms(broyden)= 0.14491E+01
rms(prec ) = 0.15858E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0040
2.2921 1.1605 1.1605 0.8203 0.8203 0.4306 0.3437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36427.55913194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.16256046
PAW double counting = 34003.34494166 -33333.40175663
entropy T*S EENTRO = 0.02038095
eigenvalues EBANDS = -2593.78405962
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.03666939 eV
energy without entropy = -445.05705034 energy(sigma->0) = -445.04346304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.6036367E+00 (-0.5943552E+00)
number of electron 325.9999851 magnetization
augmentation part 9.0118794 magnetization
Broyden mixing:
rms(total) = 0.33831E+00 rms(broyden)= 0.30673E+00
rms(prec ) = 0.34967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0193
2.4228 0.8952 0.8952 1.1799 1.1799 0.8842 0.4423 0.2552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36426.21707891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98515028
PAW double counting = 34620.61720280 -33950.96203409
entropy T*S EENTRO = 0.01316186
eigenvalues EBANDS = -2595.04983034
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43303268 eV
energy without entropy = -444.44619453 energy(sigma->0) = -444.43741996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1058369E+00 (-0.1588414E-01)
number of electron 325.9999851 magnetization
augmentation part 8.9853142 magnetization
Broyden mixing:
rms(total) = 0.31824E+00 rms(broyden)= 0.31696E+00
rms(prec ) = 0.36017E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9804
2.3629 0.9948 0.9948 1.1559 1.1559 0.8491 0.4346 0.5906 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36431.49986249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05710438
PAW double counting = 34817.43125665 -34147.83615057
entropy T*S EENTRO = 0.02103497
eigenvalues EBANDS = -2589.89264827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53886961 eV
energy without entropy = -444.55990457 energy(sigma->0) = -444.54588126
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.8353359E-01 (-0.2135700E-02)
number of electron 325.9999851 magnetization
augmentation part 9.0169650 magnetization
Broyden mixing:
rms(total) = 0.26739E+00 rms(broyden)= 0.26738E+00
rms(prec ) = 0.30411E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9796
2.3565 1.2812 1.2812 1.0200 1.0200 0.7586 0.6830 0.6830 0.4413 0.2714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36434.06415222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05756150
PAW double counting = 34822.26637060 -34152.65692491
entropy T*S EENTRO = 0.00321801
eigenvalues EBANDS = -2587.24180472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45533601 eV
energy without entropy = -444.45855403 energy(sigma->0) = -444.45640869
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.4880503E-01 (-0.1051234E-02)
number of electron 325.9999851 magnetization
augmentation part 9.0967827 magnetization
Broyden mixing:
rms(total) = 0.10462E+00 rms(broyden)= 0.10318E+00
rms(prec ) = 0.12059E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0023
2.3457 1.4233 1.4233 1.1098 1.1098 0.7615 0.7615 0.4399 0.6888 0.6888
0.2727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36437.08680991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06684851
PAW double counting = 34819.17516335 -34149.55579501
entropy T*S EENTRO = -0.02825606
eigenvalues EBANDS = -2584.15807759
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40653098 eV
energy without entropy = -444.37827493 energy(sigma->0) = -444.39711230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1361179E-01 (-0.5891155E-03)
number of electron 325.9999851 magnetization
augmentation part 9.0910580 magnetization
Broyden mixing:
rms(total) = 0.11963E+00 rms(broyden)= 0.11962E+00
rms(prec ) = 0.13769E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
2.6045 1.7929 1.6245 1.6245 0.9004 0.9004 0.8972 0.7120 0.7120 0.4405
0.7036 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36439.15118443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11235218
PAW double counting = 34847.81361883 -34178.20899649
entropy T*S EENTRO = -0.02620250
eigenvalues EBANDS = -2582.14012610
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42014278 eV
energy without entropy = -444.39394027 energy(sigma->0) = -444.41140861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.4754121E-02 (-0.2310561E-01)
number of electron 325.9999850 magnetization
augmentation part 9.1703537 magnetization
Broyden mixing:
rms(total) = 0.70619E-01 rms(broyden)= 0.67245E-01
rms(prec ) = 0.74332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1093
2.4758 2.4758 1.5682 1.5682 0.9258 0.9258 0.9293 0.9293 0.6898 0.6898
0.4412 0.5294 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36447.81000602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27849220
PAW double counting = 34944.46253839 -34274.89194407
entropy T*S EENTRO = -0.01941410
eigenvalues EBANDS = -2573.61545079
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41538866 eV
energy without entropy = -444.39597456 energy(sigma->0) = -444.40891729
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.7365765E-02 (-0.4973283E-03)
number of electron 325.9999850 magnetization
augmentation part 9.1607286 magnetization
Broyden mixing:
rms(total) = 0.36668E-01 rms(broyden)= 0.36648E-01
rms(prec ) = 0.40763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0819
2.4614 2.4614 1.5863 1.5863 0.9262 0.9262 0.9972 0.9972 0.6263 0.6263
0.4406 0.6198 0.6198 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36448.64964164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27575117
PAW double counting = 34928.38970445 -34258.81759116
entropy T*S EENTRO = -0.01884790
eigenvalues EBANDS = -2572.78252507
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42275442 eV
energy without entropy = -444.40390652 energy(sigma->0) = -444.41647179
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.4586759E-03 (-0.7840005E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1526271 magnetization
Broyden mixing:
rms(total) = 0.17821E-01 rms(broyden)= 0.17761E-01
rms(prec ) = 0.20100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1450
2.6117 2.6117 1.5565 1.5565 1.3116 0.9741 0.9741 0.9793 0.9793 1.0080
0.6723 0.6723 0.4409 0.5547 0.2722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36449.33686120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29566423
PAW double counting = 34934.55465995 -34264.98593586
entropy T*S EENTRO = -0.01965182
eigenvalues EBANDS = -2572.11056678
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42229574 eV
energy without entropy = -444.40264392 energy(sigma->0) = -444.41574514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1784229E-02 (-0.4902427E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1544359 magnetization
Broyden mixing:
rms(total) = 0.21599E-01 rms(broyden)= 0.21598E-01
rms(prec ) = 0.24370E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1820
2.5866 2.5866 1.9617 1.9617 1.3557 1.3557 0.9395 0.9395 0.8753 0.8753
0.8603 0.6694 0.6694 0.4408 0.2722 0.5630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36450.70298117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31548988
PAW double counting = 34926.08886986 -34256.51321838
entropy T*S EENTRO = -0.01927357
eigenvalues EBANDS = -2570.77336232
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42407997 eV
energy without entropy = -444.40480640 energy(sigma->0) = -444.41765545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2074198E-04 (-0.2444745E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1485559 magnetization
Broyden mixing:
rms(total) = 0.99842E-02 rms(broyden)= 0.98906E-02
rms(prec ) = 0.11078E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1983
3.0582 2.6480 2.0849 2.0849 1.2960 1.2960 0.9400 0.9400 0.8403 0.8403
0.8655 0.8655 0.6709 0.6709 0.4408 0.2722 0.5573
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36450.80670205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31232242
PAW double counting = 34915.97709155 -34246.39623659
entropy T*S EENTRO = -0.02022312
eigenvalues EBANDS = -2570.67070717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42405923 eV
energy without entropy = -444.40383612 energy(sigma->0) = -444.41731819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.9166478E-03 (-0.1184485E-04)
number of electron 325.9999850 magnetization
augmentation part 9.1507628 magnetization
Broyden mixing:
rms(total) = 0.14023E-01 rms(broyden)= 0.14021E-01
rms(prec ) = 0.15678E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1924
2.8703 2.4607 2.0751 2.0751 1.2785 1.2785 1.2548 0.9667 0.9667 0.9766
0.9766 0.8333 0.8333 0.6704 0.6704 0.2722 0.4408 0.5627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36451.39621743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31428367
PAW double counting = 34911.91112486 -34242.32910263
entropy T*S EENTRO = -0.01993147
eigenvalues EBANDS = -2570.08552861
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42497588 eV
energy without entropy = -444.40504441 energy(sigma->0) = -444.41833206
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5961111E-04 (-0.9775913E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1459887 magnetization
Broyden mixing:
rms(total) = 0.29536E-02 rms(broyden)= 0.27100E-02
rms(prec ) = 0.30839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
2.9714 2.2741 2.0301 2.0301 1.7112 1.7112 0.9578 0.9578 1.0523 1.0523
0.8392 0.8392 0.9748 0.8681 0.6719 0.6719 0.2722 0.4408 0.5625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36451.60185765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31929186
PAW double counting = 34912.68084732 -34243.10107553
entropy T*S EENTRO = -0.02083679
eigenvalues EBANDS = -2569.88180044
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42503549 eV
energy without entropy = -444.40419870 energy(sigma->0) = -444.41808989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.3997682E-03 (-0.3965385E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1445508 magnetization
Broyden mixing:
rms(total) = 0.12924E-02 rms(broyden)= 0.12081E-02
rms(prec ) = 0.14397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2529
3.7439 2.4944 2.0613 2.0613 1.4291 1.4291 1.4419 1.1197 1.1197 0.9648
0.9648 1.0563 0.8887 0.8887 0.7784 0.6700 0.6700 0.2722 0.4408 0.5629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36451.92392468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32357365
PAW double counting = 34913.75594771 -34244.17731584
entropy T*S EENTRO = -0.02104790
eigenvalues EBANDS = -2569.56306393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42543526 eV
energy without entropy = -444.40438736 energy(sigma->0) = -444.41841929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.3407813E-03 (-0.4964362E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1449582 magnetization
Broyden mixing:
rms(total) = 0.12066E-02 rms(broyden)= 0.12047E-02
rms(prec ) = 0.14187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2942
3.7733 2.6745 2.1665 2.1665 1.9825 1.6568 1.6568 1.0696 1.0696 0.9480
0.9480 0.8466 0.8466 0.9323 0.9323 0.8916 0.6705 0.6705 0.2722 0.4408
0.5626
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36452.43614329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32559295
PAW double counting = 34912.26821362 -34242.68839385
entropy T*S EENTRO = -0.02093635
eigenvalues EBANDS = -2569.05450486
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42577604 eV
energy without entropy = -444.40483969 energy(sigma->0) = -444.41879726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1312
total energy-change (2. order) :-0.8714102E-04 (-0.1199331E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1454233 magnetization
Broyden mixing:
rms(total) = 0.17326E-02 rms(broyden)= 0.17317E-02
rms(prec ) = 0.19682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
5.2728 2.5878 2.5878 2.1354 2.1354 1.5199 1.5199 1.1615 1.1615 0.9526
0.9526 0.9677 0.9677 0.8691 0.8691 0.8683 0.8683 0.6703 0.6703 0.2722
0.4408 0.5627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36452.54994141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32352434
PAW double counting = 34910.57640971 -34240.99592245
entropy T*S EENTRO = -0.02092220
eigenvalues EBANDS = -2568.93940691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42586318 eV
energy without entropy = -444.40494098 energy(sigma->0) = -444.41888911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1192
total energy-change (2. order) :-0.3865705E-04 (-0.1223739E-05)
number of electron 325.9999850 magnetization
augmentation part 9.1449373 magnetization
Broyden mixing:
rms(total) = 0.38230E-03 rms(broyden)= 0.35561E-03
rms(prec ) = 0.42757E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
5.6502 2.5535 2.5535 2.0891 2.0891 1.4193 1.4193 1.1504 1.1504 0.9566
0.9566 1.0913 1.0913 0.2722 0.4408 0.6704 0.6704 0.8334 0.8334 0.9157
0.9157 0.7807 0.5627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36452.69521997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32501876
PAW double counting = 34910.73722310 -34241.15707467
entropy T*S EENTRO = -0.02103614
eigenvalues EBANDS = -2568.79520865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42590184 eV
energy without entropy = -444.40486570 energy(sigma->0) = -444.41888979
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1545745E-04 (-0.2298414E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1448866 magnetization
Broyden mixing:
rms(total) = 0.30353E-03 rms(broyden)= 0.30165E-03
rms(prec ) = 0.35791E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4020
6.0748 2.6629 2.6629 2.0452 2.0452 1.6835 1.6835 1.1283 1.1283 1.3366
1.3366 0.9511 0.9511 0.2722 0.4408 0.8703 0.8703 0.6704 0.6704 0.9824
0.8843 0.8843 0.8489 0.5627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36452.72009172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32494812
PAW double counting = 34910.87638669 -34241.29615272
entropy T*S EENTRO = -0.02104427
eigenvalues EBANDS = -2568.77035913
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42591730 eV
energy without entropy = -444.40487303 energy(sigma->0) = -444.41890254
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.2191535E-04 (-0.1935028E-06)
number of electron 325.9999850 magnetization
augmentation part 9.1449298 magnetization
Broyden mixing:
rms(total) = 0.42861E-03 rms(broyden)= 0.42858E-03
rms(prec ) = 0.47630E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4361
6.6530 3.3436 2.5815 2.1546 2.1546 1.6132 1.6132 1.4779 1.1456 1.1456
1.1284 1.1284 0.9523 0.9523 0.2722 0.4408 0.9494 0.9494 0.8422 0.8422
0.6704 0.6704 0.8296 0.8296 0.5627
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36452.74847101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32489375
PAW double counting = 34911.07388494 -34241.49319077
entropy T*S EENTRO = -0.02103963
eigenvalues EBANDS = -2568.74241223
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42593921 eV
energy without entropy = -444.40489958 energy(sigma->0) = -444.41892600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9775293E-05 (-0.9027200E-07)
number of electron 325.9999850 magnetization
augmentation part 9.1449298 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21735.29852153
-Hartree energ DENC = -36452.76279286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32495364
PAW double counting = 34911.22369100 -34241.64294777
entropy T*S EENTRO = -0.02105132
eigenvalues EBANDS = -2568.72819742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42594899 eV
energy without entropy = -444.40489767 energy(sigma->0) = -444.41893188
--------------------------------------------------------------------------------------------------------
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 -89.5733 2 -89.6225 3 -89.5731 4 -89.5872 5 -89.7108
6 -89.7353 7 -89.4491 8 -89.9188 9 -89.4538 10 -89.9109
11 -90.5548 12 -89.5489 13 -89.5892 14 -89.5509 15 -89.6264
16 -89.7143 17 -89.7182 18 -89.5610 19 -89.9106 20 -89.5664
21 -89.9197 22 -89.5710 23 -89.6297 24 -89.5718 25 -89.5863
26 -89.8642 27 -89.6887 28 -89.4303 29 -89.9195 30 -89.4345
31 -89.9106 32 -89.5515 33 -89.5870 34 -89.5520 35 -89.6324
36 -89.6756 37 -89.8513 38 -89.5905 39 -89.9103 40 -89.5914
41 -89.9185 42 -90.5377 43 -76.5725 44 -76.5845 45 -76.7119
46 -76.7171 47 -76.5146 48 -76.3162 49 -76.7170 50 -76.7138
51 -76.2978 52 -76.5284 53 -76.7111 54 -76.7159 55 -76.5510
56 -76.5606 57 -76.7160 58 -76.7110 59 -39.8042 60 -40.0203
61 -40.0518 62 -39.7459 63 -40.2544 64 -40.0497 65 -40.0227
66 -40.1583 67 -39.7169 68 -40.0229 69 -40.0516 70 -39.7169
71 -40.0522 72 -40.0194 73 -38.6642 74 -68.4556 75 -80.9195
76 -80.6019 77 -80.6144 78 -80.9873 79 -80.0363 80 -79.7870
E-fermi : -0.5281 XC(G=0): -5.5674 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2723 2.00000
2 -25.2277 2.00000
3 -24.6491 2.00000
4 -24.6369 2.00000
5 -24.2449 2.00000
6 -21.4528 2.00000
7 -21.4094 2.00000
8 -21.3467 2.00000
9 -20.9450 2.00000
10 -20.9209 2.00000
11 -20.9209 2.00000
12 -20.9167 2.00000
13 -20.9159 2.00000
14 -20.7802 2.00000
15 -20.7488 2.00000
16 -20.7171 2.00000
17 -20.6182 2.00000
18 -20.5975 2.00000
19 -20.5432 2.00000
20 -20.4807 2.00000
21 -20.4195 2.00000
22 -20.2084 2.00000
23 -16.4878 2.00000
24 -12.1023 2.00000
25 -11.4346 2.00000
26 -11.1140 2.00000
27 -11.0265 2.00000
28 -10.7325 2.00000
29 -10.7152 2.00000
30 -10.4773 2.00000
31 -10.4139 2.00000
32 -10.2163 2.00000
33 -10.1867 2.00000
34 -10.0787 2.00000
35 -10.0619 2.00000
36 -9.9727 2.00000
37 -9.9696 2.00000
38 -9.8299 2.00000
39 -9.7976 2.00000
40 -9.7808 2.00000
41 -9.5036 2.00000
42 -9.4647 2.00000
43 -9.3862 2.00000
44 -9.3700 2.00000
45 -9.2301 2.00000
46 -9.1276 2.00000
47 -9.0574 2.00000
48 -8.8974 2.00000
49 -8.8261 2.00000
50 -8.6798 2.00000
51 -8.6157 2.00000
52 -8.4841 2.00000
53 -8.4313 2.00000
54 -8.2358 2.00000
55 -8.1408 2.00000
56 -8.0392 2.00000
57 -7.9155 2.00000
58 -7.7589 2.00000
59 -7.5828 2.00000
60 -7.5473 2.00000
61 -7.4658 2.00000
62 -7.4347 2.00000
63 -7.3668 2.00000
64 -7.3481 2.00000
65 -7.1289 2.00000
66 -7.0564 2.00000
67 -6.9878 2.00000
68 -6.8915 2.00000
69 -6.8712 2.00000
70 -6.7818 2.00000
71 -6.7228 2.00000
72 -6.6595 2.00000
73 -6.6404 2.00000
74 -6.5805 2.00000
75 -6.5731 2.00000
76 -6.5137 2.00000
77 -6.4380 2.00000
78 -6.3363 2.00000
79 -6.1634 2.00000
80 -6.0923 2.00000
81 -6.0309 2.00000
82 -5.9321 2.00000
83 -5.7947 2.00000
84 -5.7808 2.00000
85 -5.6117 2.00000
86 -5.5789 2.00000
87 -5.5177 2.00000
88 -5.4872 2.00000
89 -5.4425 2.00000
90 -5.4292 2.00000
91 -5.3119 2.00000
92 -5.2299 2.00000
93 -5.2043 2.00000
94 -5.1561 2.00000
95 -5.0596 2.00000
96 -4.9253 2.00000
97 -4.9088 2.00000
98 -4.8277 2.00000
99 -4.7639 2.00000
100 -4.7401 2.00000
101 -4.7391 2.00000
102 -4.7305 2.00000
103 -4.5786 2.00000
104 -4.5551 2.00000
105 -4.5009 2.00000
106 -4.4499 2.00000
107 -4.4350 2.00000
108 -4.4114 2.00000
109 -4.4055 2.00000
110 -4.3716 2.00000
111 -4.3577 2.00000
112 -4.3257 2.00000
113 -4.3037 2.00000
114 -4.2690 2.00000
115 -4.2313 2.00000
116 -4.1822 2.00000
117 -4.1539 2.00000
118 -4.1435 2.00000
119 -4.0863 2.00000
120 -3.9657 2.00000
121 -3.9289 2.00000
122 -3.9081 2.00000
123 -3.8379 2.00000
124 -3.8351 2.00000
125 -3.7538 2.00000
126 -3.5293 2.00000
127 -3.4806 2.00000
128 -3.4613 2.00000
129 -3.4524 2.00000
130 -3.3677 2.00000
131 -3.3027 2.00000
132 -3.2715 2.00000
133 -3.2226 2.00000
134 -3.2033 2.00000
135 -3.1891 2.00000
136 -2.9378 2.00000
137 -2.8976 2.00000
138 -2.5395 2.00000
139 -2.4152 2.00000
140 -2.3861 2.00000
141 -2.3302 2.00000
142 -2.3017 2.00000
143 -2.2073 2.00000
144 -2.1880 2.00000
145 -2.0805 2.00000
146 -2.0720 2.00000
147 -2.0566 2.00000
148 -2.0348 2.00000
149 -1.9905 2.00000
150 -1.9834 2.00000
151 -1.9589 2.00000
152 -1.9035 2.00000
153 -1.8513 2.00000
154 -1.8289 2.00000
155 -1.7032 2.00000
156 -1.6846 2.00000
157 -1.5399 2.00000
158 -1.5280 2.00000
159 -1.4055 2.00000
160 -1.1891 2.00003
161 -1.0003 2.00422
162 -0.7326 2.05464
163 -0.4526 0.40855
164 -0.4175 0.20462
165 0.5614 -0.00000
166 0.8892 -0.00000
167 0.8944 -0.00000
168 0.9560 -0.00000
169 0.9617 -0.00000
170 0.9665 -0.00000
171 1.1347 -0.00000
172 1.1652 -0.00000
173 1.1916 -0.00000
174 1.2526 -0.00000
175 1.3003 -0.00000
176 1.4672 -0.00000
177 1.4820 -0.00000
178 1.6297 -0.00000
179 1.7791 -0.00000
180 1.8179 -0.00000
181 1.9495 -0.00000
182 1.9528 -0.00000
183 2.3232 -0.00000
184 2.3299 -0.00000
185 2.4037 -0.00000
186 2.4808 -0.00000
187 2.4863 -0.00000
188 2.5218 -0.00000
189 2.6499 -0.00000
190 2.6994 -0.00000
191 2.7088 -0.00000
192 2.7374 -0.00000
193 2.7730 -0.00000
194 2.7819 -0.00000
195 2.7940 -0.00000
196 3.0666 -0.00000
197 3.0750 -0.00000
198 3.1496 -0.00000
199 3.2352 -0.00000
200 3.4180 -0.00000
201 3.4298 -0.00000
202 3.4354 -0.00000
203 3.4593 -0.00000
204 3.4621 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2694 2.00000
2 -25.2293 2.00000
3 -24.6486 2.00000
4 -24.6365 2.00000
5 -24.2442 2.00000
6 -21.2951 2.00000
7 -21.2940 2.00000
8 -21.2621 2.00000
9 -21.2609 2.00000
10 -21.1854 2.00000
11 -21.1639 2.00000
12 -20.9445 2.00000
13 -20.7072 2.00000
14 -20.6412 2.00000
15 -20.6012 2.00000
16 -20.5999 2.00000
17 -20.5879 2.00000
18 -20.5609 2.00000
19 -20.5594 2.00000
20 -20.5412 2.00000
21 -20.3830 2.00000
22 -20.3473 2.00000
23 -16.4873 2.00000
24 -11.5783 2.00000
25 -11.5665 2.00000
26 -10.9873 2.00000
27 -10.9368 2.00000
28 -10.7785 2.00000
29 -10.6817 2.00000
30 -10.5764 2.00000
31 -10.5596 2.00000
32 -10.5347 2.00000
33 -10.3983 2.00000
34 -10.3330 2.00000
35 -10.2566 2.00000
36 -10.1216 2.00000
37 -10.0559 2.00000
38 -10.0234 2.00000
39 -9.9864 2.00000
40 -9.5945 2.00000
41 -9.5660 2.00000
42 -9.4232 2.00000
43 -9.3663 2.00000
44 -9.2945 2.00000
45 -9.2343 2.00000
46 -9.1321 2.00000
47 -9.1295 2.00000
48 -9.0950 2.00000
49 -9.0543 2.00000
50 -8.5831 2.00000
51 -8.4555 2.00000
52 -8.3993 2.00000
53 -8.1972 2.00000
54 -8.1942 2.00000
55 -8.1115 2.00000
56 -8.0427 2.00000
57 -7.9893 2.00000
58 -7.8154 2.00000
59 -7.6062 2.00000
60 -7.3586 2.00000
61 -7.3231 2.00000
62 -7.2673 2.00000
63 -7.2619 2.00000
64 -7.1740 2.00000
65 -7.1472 2.00000
66 -7.1242 2.00000
67 -7.0103 2.00000
68 -6.9043 2.00000
69 -6.8885 2.00000
70 -6.6395 2.00000
71 -6.6140 2.00000
72 -6.5096 2.00000
73 -6.4169 2.00000
74 -6.3937 2.00000
75 -6.2902 2.00000
76 -6.1455 2.00000
77 -5.9660 2.00000
78 -5.8421 2.00000
79 -5.8102 2.00000
80 -5.7986 2.00000
81 -5.7477 2.00000
82 -5.7256 2.00000
83 -5.6467 2.00000
84 -5.6342 2.00000
85 -5.6003 2.00000
86 -5.5071 2.00000
87 -5.4350 2.00000
88 -5.4107 2.00000
89 -5.2541 2.00000
90 -5.2074 2.00000
91 -5.1940 2.00000
92 -5.1772 2.00000
93 -5.1130 2.00000
94 -5.1038 2.00000
95 -5.0963 2.00000
96 -4.9663 2.00000
97 -4.9477 2.00000
98 -4.9323 2.00000
99 -4.8922 2.00000
100 -4.8439 2.00000
101 -4.7762 2.00000
102 -4.7503 2.00000
103 -4.7260 2.00000
104 -4.6894 2.00000
105 -4.6586 2.00000
106 -4.6301 2.00000
107 -4.5674 2.00000
108 -4.5087 2.00000
109 -4.4359 2.00000
110 -4.3753 2.00000
111 -4.3584 2.00000
112 -4.3514 2.00000
113 -4.3157 2.00000
114 -4.3012 2.00000
115 -4.2503 2.00000
116 -4.2330 2.00000
117 -4.2043 2.00000
118 -4.1086 2.00000
119 -4.0820 2.00000
120 -4.0385 2.00000
121 -3.9775 2.00000
122 -3.9556 2.00000
123 -3.8514 2.00000
124 -3.8064 2.00000
125 -3.7247 2.00000
126 -3.6950 2.00000
127 -3.6468 2.00000
128 -3.6392 2.00000
129 -3.5757 2.00000
130 -3.5628 2.00000
131 -3.4416 2.00000
132 -3.3965 2.00000
133 -3.2279 2.00000
134 -3.1930 2.00000
135 -3.1065 2.00000
136 -3.0824 2.00000
137 -3.0066 2.00000
138 -3.0032 2.00000
139 -2.8481 2.00000
140 -2.8326 2.00000
141 -2.8231 2.00000
142 -2.7774 2.00000
143 -2.6638 2.00000
144 -2.6175 2.00000
145 -2.5359 2.00000
146 -2.4609 2.00000
147 -2.3938 2.00000
148 -2.3290 2.00000
149 -2.1723 2.00000
150 -2.0717 2.00000
151 -2.0683 2.00000
152 -1.9723 2.00000
153 -1.9582 2.00000
154 -1.9254 2.00000
155 -1.9122 2.00000
156 -1.7828 2.00000
157 -1.7733 2.00000
158 -1.6916 2.00000
159 -1.6645 2.00000
160 -1.6101 2.00000
161 -1.5944 2.00000
162 -1.4562 2.00000
163 -1.4445 2.00000
164 -0.4513 0.40017
165 0.6287 -0.00000
166 0.6351 -0.00000
167 1.1028 -0.00000
168 1.1043 -0.00000
169 1.8057 -0.00000
170 1.8166 -0.00000
171 1.8628 -0.00000
172 1.8700 -0.00000
173 1.8917 -0.00000
174 1.8978 -0.00000
175 2.0493 -0.00000
176 2.0552 -0.00000
177 2.2471 -0.00000
178 2.2591 -0.00000
179 2.4404 -0.00000
180 2.4517 -0.00000
181 2.5170 -0.00000
182 2.5220 -0.00000
183 2.6194 -0.00000
184 2.6315 -0.00000
185 2.6400 -0.00000
186 2.6549 -0.00000
187 2.6577 -0.00000
188 2.6702 -0.00000
189 2.8607 -0.00000
190 2.8630 -0.00000
191 2.8938 -0.00000
192 2.9051 -0.00000
193 3.0694 -0.00000
194 3.0909 -0.00000
195 3.5942 -0.00000
196 3.5999 -0.00000
197 3.6672 -0.00000
198 3.6782 -0.00000
199 3.7466 -0.00000
200 3.7511 -0.00000
201 3.7637 -0.00000
202 3.7701 -0.00000
203 3.8779 -0.00000
204 3.8880 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2717 2.00000
2 -25.2270 2.00000
3 -24.6487 2.00000
4 -24.6368 2.00000
5 -24.2447 2.00000
6 -21.4362 2.00000
7 -21.4269 2.00000
8 -21.3463 2.00000
9 -20.9441 2.00000
10 -20.9206 2.00000
11 -20.9204 2.00000
12 -20.9170 2.00000
13 -20.9161 2.00000
14 -20.7802 2.00000
15 -20.7486 2.00000
16 -20.7212 2.00000
17 -20.6188 2.00000
18 -20.5957 2.00000
19 -20.5383 2.00000
20 -20.4589 2.00000
21 -20.4395 2.00000
22 -20.2097 2.00000
23 -16.4877 2.00000
24 -11.8530 2.00000
25 -11.8232 2.00000
26 -11.2221 2.00000
27 -11.1930 2.00000
28 -10.6306 2.00000
29 -10.5625 2.00000
30 -10.2985 2.00000
31 -10.1877 2.00000
32 -10.0771 2.00000
33 -10.0729 2.00000
34 -10.0125 2.00000
35 -9.9667 2.00000
36 -9.9080 2.00000
37 -9.8894 2.00000
38 -9.8682 2.00000
39 -9.8383 2.00000
40 -9.8072 2.00000
41 -9.7933 2.00000
42 -9.5211 2.00000
43 -9.4800 2.00000
44 -9.4081 2.00000
45 -9.3921 2.00000
46 -9.1187 2.00000
47 -9.0826 2.00000
48 -9.0309 2.00000
49 -8.9997 2.00000
50 -8.6899 2.00000
51 -8.5636 2.00000
52 -8.5215 2.00000
53 -8.5070 2.00000
54 -8.2034 2.00000
55 -8.0872 2.00000
56 -8.0066 2.00000
57 -8.0047 2.00000
58 -7.9659 2.00000
59 -7.7192 2.00000
60 -7.4892 2.00000
61 -7.4740 2.00000
62 -7.3856 2.00000
63 -7.2379 2.00000
64 -7.1226 2.00000
65 -7.0482 2.00000
66 -7.0156 2.00000
67 -6.8860 2.00000
68 -6.7839 2.00000
69 -6.7093 2.00000
70 -6.6405 2.00000
71 -6.6368 2.00000
72 -6.5908 2.00000
73 -6.5843 2.00000
74 -6.5711 2.00000
75 -6.5565 2.00000
76 -6.5301 2.00000
77 -6.3818 2.00000
78 -6.3603 2.00000
79 -6.2313 2.00000
80 -6.1356 2.00000
81 -6.0161 2.00000
82 -5.9043 2.00000
83 -5.8550 2.00000
84 -5.8381 2.00000
85 -5.8108 2.00000
86 -5.5592 2.00000
87 -5.5431 2.00000
88 -5.4982 2.00000
89 -5.4463 2.00000
90 -5.2749 2.00000
91 -5.2021 2.00000
92 -5.1789 2.00000
93 -5.1626 2.00000
94 -5.1585 2.00000
95 -5.1518 2.00000
96 -5.1321 2.00000
97 -5.0888 2.00000
98 -4.9997 2.00000
99 -4.9770 2.00000
100 -4.8860 2.00000
101 -4.8632 2.00000
102 -4.7779 2.00000
103 -4.6480 2.00000
104 -4.5661 2.00000
105 -4.5313 2.00000
106 -4.5240 2.00000
107 -4.5195 2.00000
108 -4.5002 2.00000
109 -4.4127 2.00000
110 -4.3648 2.00000
111 -4.3538 2.00000
112 -4.3072 2.00000
113 -4.2878 2.00000
114 -4.2578 2.00000
115 -4.2490 2.00000
116 -4.2052 2.00000
117 -4.1692 2.00000
118 -4.1278 2.00000
119 -4.0730 2.00000
120 -4.0458 2.00000
121 -4.0244 2.00000
122 -3.9773 2.00000
123 -3.7447 2.00000
124 -3.7055 2.00000
125 -3.3866 2.00000
126 -3.3622 2.00000
127 -3.3369 2.00000
128 -3.3176 2.00000
129 -3.2051 2.00000
130 -3.1950 2.00000
131 -3.1760 2.00000
132 -3.1700 2.00000
133 -3.1544 2.00000
134 -3.1111 2.00000
135 -2.8998 2.00000
136 -2.8878 2.00000
137 -2.7181 2.00000
138 -2.6908 2.00000
139 -2.5841 2.00000
140 -2.5422 2.00000
141 -2.5181 2.00000
142 -2.4619 2.00000
143 -2.4305 2.00000
144 -2.4107 2.00000
145 -2.3760 2.00000
146 -2.3290 2.00000
147 -2.1596 2.00000
148 -2.0262 2.00000
149 -1.9873 2.00000
150 -1.9526 2.00000
151 -1.9313 2.00000
152 -1.8257 2.00000
153 -1.8059 2.00000
154 -1.7207 2.00000
155 -1.7107 2.00000
156 -1.4063 2.00000
157 -1.3973 2.00000
158 -1.3438 2.00000
159 -1.3257 2.00000
160 -0.9934 2.00485
161 -0.9836 2.00590
162 -0.8558 2.04259
163 -0.7954 2.06763
164 -0.4520 0.40476
165 0.6022 -0.00000
166 0.6633 -0.00000
167 1.2126 -0.00000
168 1.2181 -0.00000
169 1.2504 -0.00000
170 1.2533 -0.00000
171 1.3092 -0.00000
172 1.3414 -0.00000
173 1.3433 -0.00000
174 1.3479 -0.00000
175 1.3751 -0.00000
176 1.3791 -0.00000
177 1.4346 -0.00000
178 1.4472 -0.00000
179 1.7559 -0.00000
180 1.7691 -0.00000
181 1.8998 -0.00000
182 1.9612 -0.00000
183 1.9999 -0.00000
184 2.0607 -0.00000
185 2.0957 -0.00000
186 2.1253 -0.00000
187 2.2409 -0.00000
188 2.2479 -0.00000
189 2.3510 -0.00000
190 2.3680 -0.00000
191 2.6165 -0.00000
192 2.7172 -0.00000
193 2.7322 -0.00000
194 2.7385 -0.00000
195 2.7687 -0.00000
196 2.7839 -0.00000
197 2.8561 -0.00000
198 2.8875 -0.00000
199 3.1504 -0.00000
200 3.2310 -0.00000
201 3.3432 -0.00000
202 3.4072 -0.00000
203 3.4133 -0.00000
204 3.4241 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2695 2.00000
2 -25.2296 2.00000
3 -24.6490 2.00000
4 -24.6365 2.00000
5 -24.2446 2.00000
6 -21.2821 2.00000
7 -21.2811 2.00000
8 -21.2765 2.00000
9 -21.2752 2.00000
10 -21.1855 2.00000
11 -21.1640 2.00000
12 -20.9445 2.00000
13 -20.7108 2.00000
14 -20.6453 2.00000
15 -20.5877 2.00000
16 -20.5865 2.00000
17 -20.5835 2.00000
18 -20.5732 2.00000
19 -20.5716 2.00000
20 -20.5357 2.00000
21 -20.3846 2.00000
22 -20.3483 2.00000
23 -16.4874 2.00000
24 -11.3458 2.00000
25 -11.3404 2.00000
26 -11.3265 2.00000
27 -11.3037 2.00000
28 -10.8313 2.00000
29 -10.8307 2.00000
30 -10.7507 2.00000
31 -10.7319 2.00000
32 -10.3985 2.00000
33 -10.2842 2.00000
34 -10.1669 2.00000
35 -10.1650 2.00000
36 -9.9184 2.00000
37 -9.6880 2.00000
38 -9.6026 2.00000
39 -9.5896 2.00000
40 -9.5807 2.00000
41 -9.5771 2.00000
42 -9.5572 2.00000
43 -9.5494 2.00000
44 -9.3353 2.00000
45 -9.2906 2.00000
46 -9.1781 2.00000
47 -9.1584 2.00000
48 -9.1398 2.00000
49 -9.1131 2.00000
50 -9.0262 2.00000
51 -8.9740 2.00000
52 -8.5870 2.00000
53 -8.1340 2.00000
54 -7.9665 2.00000
55 -7.9611 2.00000
56 -7.9555 2.00000
57 -7.9502 2.00000
58 -7.9182 2.00000
59 -7.8048 2.00000
60 -7.6635 2.00000
61 -7.4271 2.00000
62 -7.2068 2.00000
63 -7.0962 2.00000
64 -7.0091 2.00000
65 -6.9410 2.00000
66 -6.7790 2.00000
67 -6.7559 2.00000
68 -6.7458 2.00000
69 -6.6523 2.00000
70 -6.6388 2.00000
71 -6.5831 2.00000
72 -6.5716 2.00000
73 -6.5412 2.00000
74 -6.4848 2.00000
75 -6.2685 2.00000
76 -6.2327 2.00000
77 -6.2223 2.00000
78 -6.2055 2.00000
79 -5.9289 2.00000
80 -5.8401 2.00000
81 -5.8204 2.00000
82 -5.8044 2.00000
83 -5.7655 2.00000
84 -5.6385 2.00000
85 -5.5415 2.00000
86 -5.4860 2.00000
87 -5.4541 2.00000
88 -5.3172 2.00000
89 -5.2741 2.00000
90 -5.2729 2.00000
91 -5.2444 2.00000
92 -5.1400 2.00000
93 -5.0919 2.00000
94 -5.0782 2.00000
95 -4.9594 2.00000
96 -4.9538 2.00000
97 -4.9164 2.00000
98 -4.9088 2.00000
99 -4.8713 2.00000
100 -4.8588 2.00000
101 -4.8271 2.00000
102 -4.8148 2.00000
103 -4.7551 2.00000
104 -4.7323 2.00000
105 -4.6595 2.00000
106 -4.6140 2.00000
107 -4.5961 2.00000
108 -4.5573 2.00000
109 -4.3945 2.00000
110 -4.3597 2.00000
111 -4.3575 2.00000
112 -4.2180 2.00000
113 -4.1028 2.00000
114 -4.0823 2.00000
115 -4.0753 2.00000
116 -4.0727 2.00000
117 -4.0518 2.00000
118 -3.9838 2.00000
119 -3.9146 2.00000
120 -3.8551 2.00000
121 -3.8337 2.00000
122 -3.8218 2.00000
123 -3.8029 2.00000
124 -3.7952 2.00000
125 -3.7584 2.00000
126 -3.7387 2.00000
127 -3.7223 2.00000
128 -3.6873 2.00000
129 -3.6197 2.00000
130 -3.6079 2.00000
131 -3.5599 2.00000
132 -3.5027 2.00000
133 -3.3906 2.00000
134 -3.3875 2.00000
135 -3.3378 2.00000
136 -3.2735 2.00000
137 -3.0739 2.00000
138 -3.0336 2.00000
139 -3.0115 2.00000
140 -3.0003 2.00000
141 -2.6839 2.00000
142 -2.6818 2.00000
143 -2.6222 2.00000
144 -2.6136 2.00000
145 -2.5393 2.00000
146 -2.3287 2.00000
147 -2.2966 2.00000
148 -2.2679 2.00000
149 -2.2535 2.00000
150 -2.1973 2.00000
151 -2.1917 2.00000
152 -2.1680 2.00000
153 -2.1560 2.00000
154 -2.1210 2.00000
155 -2.0905 2.00000
156 -1.6864 2.00000
157 -1.6514 2.00000
158 -1.5937 2.00000
159 -1.5683 2.00000
160 -1.4965 2.00000
161 -1.4754 2.00000
162 -1.4578 2.00000
163 -1.4334 2.00000
164 -0.4516 0.40205
165 1.4075 -0.00000
166 1.4119 -0.00000
167 1.4171 -0.00000
168 1.4247 -0.00000
169 1.4836 -0.00000
170 1.4966 -0.00000
171 1.5160 -0.00000
172 1.5233 -0.00000
173 1.5805 -0.00000
174 1.5938 -0.00000
175 1.6388 -0.00000
176 1.6430 -0.00000
177 2.0292 -0.00000
178 2.0313 -0.00000
179 2.0466 -0.00000
180 2.0514 -0.00000
181 2.3855 -0.00000
182 2.3905 -0.00000
183 2.4009 -0.00000
184 2.4131 -0.00000
185 2.9212 -0.00000
186 2.9227 -0.00000
187 2.9593 -0.00000
188 2.9823 -0.00000
189 3.0340 -0.00000
190 3.0379 -0.00000
191 3.0905 -0.00000
192 3.1226 -0.00000
193 3.3896 -0.00000
194 3.3984 -0.00000
195 3.4027 -0.00000
196 3.4099 -0.00000
197 3.5644 -0.00000
198 3.5844 -0.00000
199 3.6018 -0.00000
200 3.6178 -0.00000
201 4.0208 -0.00000
202 4.0243 -0.00000
203 4.0478 -0.00000
204 4.0504 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.161 26.738 0.001 0.001 0.000 0.003 0.002 0.000
26.738 37.314 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.291 -0.000 -0.000 8.001 -0.001 -0.000
0.001 0.002 -0.000 4.291 -0.000 -0.001 8.001 -0.000
0.000 0.000 -0.000 -0.000 4.291 -0.000 -0.000 8.001
0.003 0.004 8.001 -0.001 -0.000 14.930 -0.001 -0.000
0.002 0.003 -0.001 8.001 -0.000 -0.001 14.930 -0.000
0.000 0.000 -0.000 -0.000 8.001 -0.000 -0.000 14.930
total augmentation occupancy for first ion, spin component: 1
5.538 -2.067 0.001 0.020 -0.000 0.003 -0.005 0.000
-2.067 0.885 -0.017 -0.027 0.001 0.002 0.006 -0.000
0.001 -0.017 2.979 0.003 0.009 -0.666 0.003 -0.003
0.020 -0.027 0.003 2.899 0.006 0.004 -0.650 -0.002
-0.000 0.001 0.009 0.006 2.875 -0.003 -0.002 -0.638
0.003 0.002 -0.666 0.004 -0.003 0.157 -0.002 0.001
-0.005 0.006 0.003 -0.650 -0.002 -0.002 0.154 0.000
0.000 -0.000 -0.003 -0.002 -0.638 0.001 0.000 0.150
------------------------ 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 27744.75478-33140.67659 27131.15482 56.08043 -58.45211 -160.72598
Hartree 32156.79955-26874.37233 31170.27983 50.39391 -57.30566 -100.32530
E(xc) -1327.83533 -1329.48730 -1327.30996 0.03807 0.03651 -0.21248
Local -64144.00740 55735.99818-62534.61182 -116.14808 116.12530 235.52485
n-local 898.56830 907.16716 907.83433 -1.42492 0.03399 -0.22049
augment -27.48350 -17.21286 -25.02943 0.36909 0.23989 5.51503
Kinetic 4551.63012 4555.72383 4513.08070 10.30050 -1.01515 18.88363
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0168208 -18.3032465 -20.0448829 -0.3910115 -0.3372305 -1.5607375
in kB -2.2980850 -13.9426297 -15.2693338 -0.2978558 -0.2568878 -1.1889030
external PRESSURE = -10.5033495 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.225E+00 0.139E+03 0.265E+01 0.208E+00 -.139E+03 -.308E+01 0.186E-01 0.513E+00 0.427E+00 -.142E-05 0.745E-03 -.123E-05
-.696E-01 0.792E+02 -.256E+01 0.820E-01 -.794E+02 0.221E+01 -.115E-01 0.275E+00 0.361E+00 0.205E-05 -.174E-03 -.121E-03
-.228E+00 0.139E+03 -.254E+01 0.193E+00 -.139E+03 0.297E+01 0.353E-01 0.517E+00 -.433E+00 -.319E-05 0.750E-03 -.224E-04
0.375E+00 0.847E+02 -.115E+01 -.392E+00 -.843E+02 0.109E+01 0.178E-01 -.451E+00 0.595E-01 0.608E-05 -.115E-03 0.105E-03
-.310E+01 -.334E+02 0.473E+02 0.384E+01 0.340E+02 -.494E+02 -.745E+00 -.554E+00 0.206E+01 -.185E-04 -.124E-02 0.132E-03
0.101E+02 -.431E+02 -.339E+02 -.104E+02 0.420E+02 0.357E+02 0.239E+00 0.106E+01 -.186E+01 -.708E-07 -.115E-02 -.347E-03
-.143E+01 0.252E+02 0.955E+00 0.138E+01 -.245E+02 -.161E+01 0.471E-01 -.654E+00 0.658E+00 -.427E-05 -.110E-02 0.169E-03
-.276E+01 0.207E+03 0.518E+02 0.277E+01 -.206E+03 -.534E+02 -.519E-02 -.110E+01 0.158E+01 0.254E-05 0.117E-02 -.470E-04
0.164E+01 0.247E+02 -.127E+01 -.151E+01 -.241E+02 0.188E+01 -.119E+00 -.564E+00 -.598E+00 0.214E-05 -.109E-02 -.162E-03
-.279E+01 0.208E+03 -.501E+02 0.279E+01 -.207E+03 0.517E+02 -.615E-03 -.133E+01 -.154E+01 0.155E-05 0.108E-02 -.660E-04
-.132E+02 -.347E+03 0.143E+02 0.163E+02 0.347E+03 -.129E+02 -.310E+01 0.124E+00 -.130E+01 0.471E-04 -.200E-02 -.163E-04
-.336E+00 0.138E+03 0.328E+01 0.314E+00 -.138E+03 -.355E+01 0.219E-01 0.261E+00 0.261E+00 -.137E-05 0.771E-03 0.311E-04
-.382E+00 0.846E+02 0.113E+01 0.406E+00 -.842E+02 -.107E+01 -.259E-01 -.438E+00 -.578E-01 -.802E-05 -.126E-03 -.104E-03
-.166E+00 0.137E+03 -.338E+01 0.147E+00 -.138E+03 0.363E+01 0.201E-01 0.286E+00 -.247E+00 -.357E-05 0.762E-03 -.956E-05
0.956E-01 0.788E+02 0.260E+01 -.994E-01 -.791E+02 -.224E+01 0.767E-02 0.284E+00 -.370E+00 -.872E-05 -.186E-03 0.122E-03
-.505E+01 -.422E+02 0.341E+02 0.499E+01 0.412E+02 -.359E+02 0.575E-01 0.101E+01 0.182E+01 0.535E-04 -.114E-02 0.377E-03
0.338E+01 -.326E+02 -.452E+02 -.388E+01 0.331E+02 0.474E+02 0.501E+00 -.455E+00 -.225E+01 0.682E-05 -.125E-02 -.131E-03
-.967E+00 0.203E+02 0.159E+01 0.109E+01 -.196E+02 -.190E+01 -.116E+00 -.709E+00 0.316E+00 0.509E-05 -.115E-02 0.122E-03
-.274E+01 0.209E+03 0.502E+02 0.274E+01 -.208E+03 -.517E+02 -.173E-02 -.134E+01 0.155E+01 0.731E-05 0.104E-02 0.260E-04
0.109E+01 0.197E+02 -.160E+01 -.125E+01 -.191E+02 0.189E+01 0.161E+00 -.655E+00 -.295E+00 -.597E-05 -.115E-02 -.132E-03
-.272E+01 0.207E+03 -.519E+02 0.272E+01 -.206E+03 0.535E+02 0.452E-02 -.111E+01 -.160E+01 -.387E-06 0.110E-02 0.701E-04
-.165E+00 0.139E+03 0.259E+01 0.150E+00 -.139E+03 -.304E+01 0.152E-01 0.498E+00 0.449E+00 -.736E-08 0.740E-03 -.122E-05
0.167E+00 0.803E+02 -.224E+01 -.175E+00 -.805E+02 0.191E+01 0.723E-02 0.287E+00 0.337E+00 -.344E-05 -.160E-03 -.127E-03
-.313E+00 0.139E+03 -.249E+01 0.277E+00 -.139E+03 0.293E+01 0.380E-01 0.495E+00 -.452E+00 0.571E-05 0.752E-03 -.225E-04
-.220E+00 0.849E+02 -.116E+01 0.251E+00 -.845E+02 0.108E+01 -.331E-01 -.422E+00 0.791E-01 -.486E-05 -.112E-03 0.102E-03
0.320E+01 -.781E+01 0.486E+02 -.287E+01 0.696E+01 -.514E+02 -.329E+00 0.864E+00 0.288E+01 -.164E-04 -.118E-02 0.156E-03
-.666E+01 -.423E+02 -.362E+02 0.653E+01 0.412E+02 0.380E+02 0.136E+00 0.110E+01 -.182E+01 0.557E-04 -.114E-02 -.360E-03
0.114E+01 0.272E+02 0.102E+01 -.118E+01 -.264E+02 -.181E+01 0.382E-01 -.811E+00 0.782E+00 0.634E-05 -.109E-02 0.176E-03
-.277E+01 0.207E+03 0.518E+02 0.276E+01 -.206E+03 -.533E+02 0.589E-02 -.112E+01 0.157E+01 0.168E-05 0.116E-02 -.395E-04
-.723E+00 0.266E+02 -.152E+01 0.824E+00 -.259E+02 0.227E+01 -.108E+00 -.742E+00 -.735E+00 0.220E-05 -.108E-02 -.165E-03
-.282E+01 0.209E+03 -.500E+02 0.282E+01 -.207E+03 0.516E+02 -.232E-02 -.134E+01 -.153E+01 0.906E-05 0.111E-02 -.496E-04
-.213E+00 0.138E+03 0.325E+01 0.185E+00 -.138E+03 -.351E+01 0.302E-01 0.287E+00 0.257E+00 -.192E-05 0.771E-03 0.272E-04
0.313E+00 0.849E+02 0.125E+01 -.330E+00 -.845E+02 -.116E+01 0.199E-01 -.413E+00 -.919E-01 0.964E-05 -.125E-03 -.103E-03
-.266E+00 0.137E+03 -.333E+01 0.256E+00 -.138E+03 0.358E+01 0.114E-01 0.319E+00 -.249E+00 0.836E-05 0.765E-03 -.641E-05
-.143E+00 0.801E+02 0.225E+01 0.160E+00 -.804E+02 -.192E+01 -.193E-01 0.283E+00 -.338E+00 0.821E-05 -.176E-03 0.127E-03
0.136E+02 -.405E+02 0.355E+02 -.137E+02 0.394E+02 -.373E+02 0.644E-01 0.113E+01 0.177E+01 -.867E-05 -.109E-02 0.412E-03
-.431E+01 -.536E+01 -.458E+02 0.424E+01 0.461E+01 0.487E+02 0.606E-01 0.750E+00 -.296E+01 0.360E-05 -.119E-02 -.145E-03
0.184E+01 0.250E+02 0.174E+00 -.182E+01 -.245E+02 -.400E+00 -.204E-01 -.549E+00 0.232E+00 -.146E-04 -.119E-02 0.120E-03
-.274E+01 0.209E+03 0.502E+02 0.275E+01 -.208E+03 -.517E+02 -.371E-02 -.136E+01 0.153E+01 0.943E-06 0.102E-02 0.441E-04
-.175E+01 0.246E+02 0.153E-01 0.170E+01 -.241E+02 0.206E+00 0.447E-01 -.520E+00 -.223E+00 0.140E-04 -.122E-02 -.135E-03
-.269E+01 0.207E+03 -.520E+02 0.270E+01 -.206E+03 0.536E+02 -.290E-02 -.112E+01 -.157E+01 0.818E-05 0.111E-02 0.758E-04
0.154E+02 -.348E+03 -.177E+02 -.186E+02 0.348E+03 0.165E+02 0.307E+01 0.194E+00 0.111E+01 -.109E-03 -.187E-02 0.211E-03
-.135E+02 -.200E+03 0.131E+02 0.175E+02 0.193E+03 0.419E+01 -.401E+01 0.697E+01 -.173E+02 -.682E-04 -.217E-02 0.168E-03
-.170E+01 -.452E+03 -.555E+01 0.240E+02 0.473E+03 0.123E+02 -.223E+02 -.212E+02 -.672E+01 0.211E-03 -.195E-02 -.274E-03
0.260E+02 0.616E+03 0.504E+02 -.496E+02 -.637E+03 -.566E+02 0.236E+02 0.208E+02 0.618E+01 -.392E-04 0.182E-02 -.598E-04
0.262E+02 0.619E+03 -.501E+02 -.500E+02 -.640E+03 0.566E+02 0.238E+02 0.209E+02 -.651E+01 -.442E-04 0.139E-02 -.194E-03
-.795E+00 -.435E+03 0.146E+02 0.237E+02 0.456E+03 -.212E+02 -.229E+02 -.206E+02 0.660E+01 0.225E-03 -.176E-02 0.314E-03
-.327E+02 -.344E+03 -.583E+02 0.645E+02 0.347E+03 0.424E+02 -.317E+02 -.326E+01 0.159E+02 0.121E-03 -.223E-02 -.144E-03
0.261E+02 0.619E+03 0.503E+02 -.499E+02 -.640E+03 -.568E+02 0.238E+02 0.209E+02 0.649E+01 -.552E-04 0.124E-02 0.143E-04
0.259E+02 0.615E+03 -.506E+02 -.495E+02 -.636E+03 0.567E+02 0.236E+02 0.207E+02 -.610E+01 -.384E-04 0.173E-02 0.237E-03
0.359E+02 -.338E+03 0.532E+02 -.667E+02 0.341E+03 -.357E+02 0.309E+02 -.289E+01 -.175E+02 -.987E-04 -.226E-02 0.134E-03
-.463E+02 -.441E+03 -.200E+02 0.687E+02 0.462E+03 0.263E+02 -.223E+02 -.210E+02 -.625E+01 0.127E-03 -.179E-02 -.318E-03
0.258E+02 0.616E+03 0.505E+02 -.494E+02 -.637E+03 -.566E+02 0.236E+02 0.208E+02 0.616E+01 -.327E-04 0.183E-02 -.405E-04
0.261E+02 0.619E+03 -.501E+02 -.499E+02 -.640E+03 0.566E+02 0.238E+02 0.209E+02 -.654E+01 -.224E-04 0.138E-02 -.212E-03
-.473E+02 -.452E+03 0.699E+01 0.698E+02 0.473E+03 -.135E+02 -.225E+02 -.210E+02 0.648E+01 0.111E-03 -.186E-02 0.276E-03
0.753E+01 -.203E+03 -.125E+02 -.104E+02 0.197E+03 -.457E+01 0.284E+01 0.650E+01 0.171E+02 0.715E-04 -.209E-02 -.223E-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 -.292E-04 0.126E-02 0.144E-04
0.258E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.567E+02 0.236E+02 0.208E+02 -.607E+01 0.635E-05 0.172E-02 0.235E-03
0.403E+02 -.854E+02 0.316E+02 -.454E+02 0.863E+02 -.361E+02 0.513E+01 -.860E+00 0.453E+01 0.127E-03 -.369E-03 0.771E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.810E+00 -.466E+01 0.445E-04 0.278E-03 0.474E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.851E+00 0.470E+01 0.468E-04 0.194E-03 -.628E-04
0.421E+02 -.854E+02 -.289E+02 -.473E+02 0.864E+02 0.334E+02 0.513E+01 -.104E+01 -.449E+01 0.177E-03 -.364E-03 -.108E-03
0.447E+02 -.117E+03 -.170E+02 -.509E+02 0.123E+03 0.167E+02 0.612E+01 -.551E+01 0.311E+00 0.120E-03 -.494E-03 0.121E-04
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.833E+00 -.471E+01 0.585E-04 0.188E-03 0.359E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.823E+00 0.466E+01 0.384E-04 0.273E-03 -.611E-05
-.417E+02 -.116E+03 0.183E+02 0.476E+02 0.121E+03 -.181E+02 -.593E+01 -.546E+01 -.139E+00 -.135E-03 -.524E-03 -.283E-05
0.383E+02 -.821E+02 0.300E+02 -.435E+02 0.830E+02 -.344E+02 0.518E+01 -.934E+00 0.440E+01 0.110E-03 -.346E-03 0.566E-04
-.412E+02 0.108E+03 -.307E+02 0.465E+02 -.109E+03 0.354E+02 -.527E+01 0.813E+00 -.466E+01 0.332E-04 0.277E-03 0.358E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.842E+00 0.471E+01 0.588E-04 0.192E-03 -.720E-04
0.350E+02 -.845E+02 -.330E+02 -.400E+02 0.855E+02 0.374E+02 0.506E+01 -.911E+00 -.443E+01 0.119E-03 -.358E-03 -.842E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 0.371E-04 0.187E-03 0.168E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.811E+00 0.466E+01 0.455E-04 0.271E-03 -.846E-05
0.102E+02 -.141E+03 -.834E+01 -.107E+02 0.148E+03 0.876E+01 0.506E+00 -.674E+01 -.419E+00 -.314E-04 -.835E-03 0.557E-04
0.960E+01 -.488E+03 -.912E+01 -.937E+01 0.485E+03 0.902E+01 -.234E+00 0.315E+01 0.135E+00 -.542E-04 -.205E-02 0.104E-03
-.206E+03 -.747E+03 -.499E+02 0.247E+03 0.761E+03 0.428E+02 -.411E+02 -.132E+02 0.702E+01 -.201E-03 -.310E-02 0.503E-03
-.548E+02 -.773E+03 0.322E+03 0.661E+02 0.791E+03 -.364E+03 -.113E+02 -.187E+02 0.428E+02 -.150E-03 -.281E-02 -.504E-03
0.507E+02 -.780E+03 -.323E+03 -.605E+02 0.798E+03 0.366E+03 0.978E+01 -.182E+02 -.432E+02 0.132E-03 -.240E-02 0.668E-03
0.202E+03 -.745E+03 0.575E+02 -.243E+03 0.757E+03 -.524E+02 0.409E+02 -.125E+02 -.508E+01 0.281E-03 -.325E-02 -.291E-03
0.193E+03 -.696E+03 -.192E+03 -.205E+03 0.701E+03 0.203E+03 0.122E+02 -.554E+01 -.115E+02 -.421E-02 -.408E-03 0.476E-02
-.206E+03 -.675E+03 0.211E+03 0.218E+03 0.678E+03 -.222E+03 -.124E+02 -.284E+01 0.116E+02 0.428E-02 0.587E-03 -.434E-02
-----------------------------------------------------------------------------------------------
-.743E+02 -.349E+00 0.509E+00 0.142E-12 -.159E-11 0.000E+00 0.743E+02 0.346E+00 -.512E+00 0.143E-02 -.273E-01 0.111E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49835 7.76876 0.68758 0.002189 -0.004947 0.001873
6.49799 9.75274 4.82002 0.001253 -0.000609 0.007361
0.74930 7.76896 2.09495 0.000728 -0.004689 -0.002608
0.74956 9.69994 3.44797 0.001687 -0.006658 -0.002230
6.53994 13.69247 4.71468 -0.005141 -0.014696 -0.007824
0.78908 13.60191 3.34547 -0.004764 0.002466 -0.003790
6.51331 11.60296 0.70194 -0.002414 0.000168 0.001442
6.47107 5.79700 4.79007 0.002353 0.000078 0.002369
0.75940 11.60341 2.09259 0.006930 0.001474 0.004733
0.72384 5.78039 3.40562 0.002011 0.000170 -0.003661
2.63963 16.63861 5.64773 0.028641 0.024293 0.084631
6.49829 7.78452 6.11527 0.000255 -0.001794 -0.001994
6.50775 9.70363 10.17626 -0.001681 -0.009921 0.002771
0.75184 7.78759 7.51164 0.001466 -0.000772 0.000545
0.75861 9.75959 8.80160 0.004240 0.001669 -0.005803
6.51522 13.59798 10.28441 -0.001200 -0.001205 0.005835
0.75789 13.69267 8.91703 -0.001935 0.035649 -0.022033
6.51097 11.74783 6.10360 0.003278 0.001555 0.003894
6.47082 5.77856 10.21595 0.001703 0.001465 0.002366
0.75596 11.75384 7.51382 0.002736 0.005407 -0.001953
0.72361 5.79763 8.83159 0.002030 -0.001168 -0.001774
2.66492 7.76609 0.68875 0.001248 0.000479 0.002436
2.66932 9.74756 4.81477 0.000023 0.006747 0.011005
4.58176 7.76693 2.09296 0.002520 -0.004132 -0.005265
4.58635 9.69911 3.44288 -0.001809 -0.006191 -0.002932
2.72212 13.64590 4.69091 -0.002471 0.010449 0.012968
4.63926 13.59754 3.33018 0.001860 -0.001652 -0.005661
2.67271 11.59502 0.71336 0.002180 0.000797 -0.009235
2.64049 5.79551 4.78937 0.002945 -0.002767 0.002381
4.59938 11.59968 2.08122 -0.006776 0.006684 0.012890
4.55583 5.77867 3.40392 0.002941 0.003479 -0.001089
2.66737 7.78213 6.11432 0.002373 0.000941 -0.001747
2.67039 9.70094 10.17950 0.003368 -0.004475 0.005156
4.58258 7.78515 7.51265 0.002060 0.000497 0.003788
4.58881 9.75364 8.80845 -0.002210 0.000974 -0.007891
2.66547 13.58733 10.29907 -0.006312 0.009440 0.007454
4.57761 13.64135 8.94064 -0.005564 -0.003358 0.000139
2.67460 11.73331 6.11103 -0.001046 -0.001921 0.006120
2.63809 5.77672 10.21720 0.001328 0.000208 0.003189
4.59434 11.73722 7.50794 -0.002812 0.001302 -0.001627
4.55425 5.79649 8.83295 0.003767 -0.000734 -0.002113
4.62219 16.65663 8.03623 -0.081983 0.041243 -0.084625
2.77470 15.02027 5.61280 0.002088 -0.062702 -0.010639
0.85176 14.93111 2.30954 0.006632 -0.002521 0.006745
2.55717 4.50035 5.86910 0.000192 -0.002074 -0.001714
0.63969 4.47237 2.34090 -0.000014 0.001283 0.001832
2.76674 14.90746 0.50196 0.004889 -0.006513 -0.006136
0.84953 15.10549 8.04981 0.107214 -0.129734 0.026958
2.55521 4.46891 0.44474 -0.000249 -0.000380 -0.002518
0.64118 4.50534 7.74797 -0.000060 0.001833 0.002312
6.45945 15.08534 5.61003 0.055163 0.061727 -0.000278
4.70275 14.91598 2.28560 0.005402 -0.002280 0.008089
6.38791 4.50250 5.87070 0.000121 0.000622 -0.001995
4.47211 4.46958 2.34048 -0.000070 0.001727 0.001479
6.60426 14.92755 0.47987 -0.001671 -0.006015 -0.007076
4.53409 15.03563 8.05347 -0.011877 -0.052120 0.000972
6.38822 4.47127 0.44429 0.001043 0.003740 -0.003218
4.47230 4.50478 7.74886 0.000118 -0.001575 0.002555
0.08804 15.02262 1.65557 -0.005776 -0.000277 0.002244
7.14893 4.41940 6.52249 0.003071 0.000352 0.000561
1.39820 4.38442 1.68862 0.002972 0.002090 -0.000132
2.00284 15.02443 1.15092 -0.002379 -0.005646 -0.000986
0.10632 15.73660 8.03040 -0.127587 0.084273 0.002404
7.14622 4.38578 1.09766 0.001939 0.002048 -0.001026
1.40248 4.42047 7.09685 0.002995 0.001708 -0.000237
7.20006 15.72876 5.60789 -0.063437 -0.048609 -0.003551
3.92703 15.01794 1.64628 -0.004001 0.002387 -0.000742
3.31775 4.41699 6.52121 0.002963 0.001153 0.001068
5.23023 4.38283 1.68766 0.002661 0.002408 -0.000248
5.83765 15.02762 1.13295 0.000023 0.004323 0.002072
3.31374 4.38266 1.09727 0.002844 0.001399 -0.000299
5.23370 4.42159 7.09748 0.002295 0.000086 -0.000081
3.50049 18.35083 6.94306 -0.015714 0.076123 0.008559
3.58001 17.31631 6.87810 -0.002755 -0.100158 0.028484
6.17862 17.02012 7.81170 0.021165 0.013420 0.001985
3.00228 17.22821 4.21048 0.008155 0.018194 -0.043640
4.30710 17.24091 9.48832 -0.000620 -0.000999 0.018560
1.06448 16.97270 5.80648 0.015541 0.003628 -0.017536
3.26265 20.09821 7.20101 0.007181 0.001926 -0.009646
4.44397 20.16927 6.09413 0.019551 0.049212 -0.014670
-----------------------------------------------------------------------------------
total drift: -0.028604 -0.030168 -0.001293
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4259489859 eV
energy without entropy= -444.4048976683 energy(sigma->0) = -444.41893188
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.926 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.941 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.485 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 1.790
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.771
20 0.725 0.918 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 1.706
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 0.919 0.166 1.789
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 0.956 0.486 2.069
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 2.942 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 4.219
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 3.229
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 795.118
User time (sec): 792.914
System time (sec): 2.204
Elapsed time (sec): 795.323
Maximum memory used (kb): 1580860.
Average memory used (kb): N/A
Minor page faults: 175707
Major page faults: 0
Voluntary context switches: 9197