iterations/neb0_image01_iter35_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 16:04:08
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- 12 2.36 25 2.36 4 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 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
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 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 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 14 2.37 34 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 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 33 2.36 13 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.098 0.541 0.823- 48 1.67 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 2.38 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 0.063- 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 1 2.38 22 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.433- 43 1.65 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 0.344 0.229 0.442- 45 1.69 10 2.36 31 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 0.594 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- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.347 0.537 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 0.464 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 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69
43 0.364 0.593 0.518- 11 1.62 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 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 0.112 0.596 0.742- 63 0.97 17 1.67
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 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 0.016 0.621 0.740- 48 0.97
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 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 0.458 0.725 0.640- 74 1.04
74 0.470 0.684 0.634- 73 1.04 42 1.69 11 1.69
75 0.808 0.672 0.721- 42 1.62
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.537- 11 1.62
79 0.423 0.793 0.667- 80 1.61
80 0.578 0.795 0.566- 79 1.61
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)
0.847826000 0.306661530 0.063429070
0.848040820 0.385030310 0.444735820
0.097689870 0.306686320 0.193198040
0.097970680 0.382916990 0.318094690
0.853435560 0.540655940 0.434798800
0.103427160 0.537170350 0.308924130
0.849292330 0.457994550 0.064938220
0.844257550 0.228855580 0.441946880
0.099150540 0.458174510 0.193100870
0.094279690 0.228207600 0.314253790
0.345476060 0.657305050 0.521114830
0.847733050 0.307307210 0.564248020
0.849068690 0.383021290 0.938963400
0.097823300 0.307377920 0.693089750
0.098929690 0.385281200 0.812089840
0.849357470 0.536807730 0.948685210
0.098376810 0.540582760 0.822590530
0.849739840 0.463891250 0.562989750
0.844200180 0.228108210 0.942712450
0.098633800 0.464107670 0.693355310
0.094212980 0.228869030 0.815015040
0.347623770 0.306612650 0.063442010
0.348374430 0.384871990 0.444413620
0.597736950 0.306553050 0.192988230
0.598451480 0.382757820 0.317781560
0.355655610 0.539135780 0.433229160
0.605134870 0.536921800 0.307382680
0.348738720 0.457867730 0.065545860
0.344410170 0.228764580 0.441901090
0.599589610 0.457922220 0.192450080
0.594346420 0.228094900 0.314041890
0.347894120 0.307203360 0.564256310
0.348453270 0.383017550 0.939224740
0.597834430 0.307394230 0.693275970
0.598746540 0.385222050 0.812620340
0.347174000 0.536533820 0.949898750
0.596577270 0.538937120 0.824530940
0.349091310 0.463457210 0.563788120
0.344056890 0.228060620 0.942800510
0.599610370 0.463666850 0.692773010
0.594113080 0.228860880 0.815149230
0.604143220 0.658097970 0.740898660
0.364162110 0.593409120 0.517919940
0.111459380 0.589532170 0.212956690
0.333400450 0.177636080 0.541587440
0.083210150 0.176555380 0.216022840
0.360969220 0.588579380 0.046082330
0.112332870 0.596478470 0.742045140
0.333167000 0.176435720 0.041096870
0.083403760 0.177863680 0.714970900
0.842700300 0.595770170 0.517371890
0.613608280 0.588796030 0.210500920
0.833357410 0.177784810 0.541786600
0.583386970 0.176407990 0.215907830
0.862005310 0.589152150 0.044416010
0.591454700 0.594049330 0.742692030
0.833412140 0.176506970 0.041074940
0.583333950 0.177886360 0.715030910
0.011677910 0.593064820 0.152596090
0.932654240 0.174517700 0.601972850
0.182236160 0.173092510 0.155851500
0.261270340 0.593138090 0.106048100
0.016287490 0.621416860 0.740095030
0.932330330 0.173155660 0.101393970
0.182752200 0.174531730 0.654874040
0.939902190 0.620852130 0.518366880
0.512428510 0.592828610 0.151369060
0.432618830 0.174362280 0.601814060
0.682324080 0.172998360 0.155639860
0.761958760 0.593189090 0.104718960
0.432211990 0.173010450 0.101273890
0.682697180 0.174607200 0.654911690
0.458220920 0.724911460 0.640086970
0.469587880 0.684022500 0.633563800
0.808156320 0.672226250 0.721496540
0.391427570 0.680019240 0.387626550
0.561989820 0.681122750 0.874881440
0.140336010 0.670706910 0.537419980
0.423178680 0.793394140 0.666548920
0.577752670 0.795454550 0.565570670
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)
0.84782600 0.30666153 0.06342907
0.84804082 0.38503031 0.44473582
0.09768987 0.30668632 0.19319804
0.09797068 0.38291699 0.31809469
0.85343556 0.54065594 0.43479880
0.10342716 0.53717035 0.30892413
0.84929233 0.45799455 0.06493822
0.84425755 0.22885558 0.44194688
0.09915054 0.45817451 0.19310087
0.09427969 0.22820760 0.31425379
0.34547606 0.65730505 0.52111483
0.84773305 0.30730721 0.56424802
0.84906869 0.38302129 0.93896340
0.09782330 0.30737792 0.69308975
0.09892969 0.38528120 0.81208984
0.84935747 0.53680773 0.94868521
0.09837681 0.54058276 0.82259053
0.84973984 0.46389125 0.56298975
0.84420018 0.22810821 0.94271245
0.09863380 0.46410767 0.69335531
0.09421298 0.22886903 0.81501504
0.34762377 0.30661265 0.06344201
0.34837443 0.38487199 0.44441362
0.59773695 0.30655305 0.19298823
0.59845148 0.38275782 0.31778156
0.35565561 0.53913578 0.43322916
0.60513487 0.53692180 0.30738268
0.34873872 0.45786773 0.06554586
0.34441017 0.22876458 0.44190109
0.59958961 0.45792222 0.19245008
0.59434642 0.22809490 0.31404189
0.34789412 0.30720336 0.56425631
0.34845327 0.38301755 0.93922474
0.59783443 0.30739423 0.69327597
0.59874654 0.38522205 0.81262034
0.34717400 0.53653382 0.94989875
0.59657727 0.53893712 0.82453094
0.34909131 0.46345721 0.56378812
0.34405689 0.22806062 0.94280051
0.59961037 0.46366685 0.69277301
0.59411308 0.22886088 0.81514923
0.60414322 0.65809797 0.74089866
0.36416211 0.59340912 0.51791994
0.11145938 0.58953217 0.21295669
0.33340045 0.17763608 0.54158744
0.08321015 0.17655538 0.21602284
0.36096922 0.58857938 0.04608233
0.11233287 0.59647847 0.74204514
0.33316700 0.17643572 0.04109687
0.08340376 0.17786368 0.71497090
0.84270030 0.59577017 0.51737189
0.61360828 0.58879603 0.21050092
0.83335741 0.17778481 0.54178660
0.58338697 0.17640799 0.21590783
0.86200531 0.58915215 0.04441601
0.59145470 0.59404933 0.74269203
0.83341214 0.17650697 0.04107494
0.58333395 0.17788636 0.71503091
0.01167791 0.59306482 0.15259609
0.93265424 0.17451770 0.60197285
0.18223616 0.17309251 0.15585150
0.26127034 0.59313809 0.10604810
0.01628749 0.62141686 0.74009503
0.93233033 0.17315566 0.10139397
0.18275220 0.17453173 0.65487404
0.93990219 0.62085213 0.51836688
0.51242851 0.59282861 0.15136906
0.43261883 0.17436228 0.60181406
0.68232408 0.17299836 0.15563986
0.76195876 0.59318909 0.10471896
0.43221199 0.17301045 0.10127389
0.68269718 0.17460720 0.65491169
0.45822092 0.72491146 0.64008697
0.46958788 0.68402250 0.63356380
0.80815632 0.67222625 0.72149654
0.39142757 0.68001924 0.38762655
0.56198982 0.68112275 0.87488144
0.14033601 0.67070691 0.53741998
0.42317868 0.79339414 0.66654892
0.57775267 0.79545455 0.56557067
position of ions in cartesian coordinates (Angst):
6.49697542 7.76657124 0.68739732
6.49862161 9.75135464 4.81971771
0.74860724 7.76719908 2.09373739
0.75075912 9.69783227 3.44727486
6.53996204 13.69276047 4.71202764
0.79257267 13.60448372 3.34789112
6.50821205 11.59926157 0.70375237
6.46963003 5.79604219 4.78949324
0.75980050 11.60381928 2.09268433
0.72247469 5.77963132 3.40565003
2.64741760 16.64703916 5.64745690
6.49626314 7.78292386 6.11490250
6.50649828 9.70047379 10.17579050
0.74962973 7.78471468 7.51119382
0.75810811 9.75770873 8.80082874
6.50871123 13.59529993 10.28114828
0.75387133 13.69090710 8.91462745
6.51164137 11.74860258 6.10126630
6.46919040 5.77711415 10.21641993
0.75584067 11.75408367 7.51407177
0.72196349 5.79638283 8.83252989
2.66387571 7.76533330 0.68753756
2.66962809 9.74734499 4.81622595
4.58051802 7.76382385 2.09146363
4.58599354 9.69380110 3.44388139
2.72542450 13.65426059 4.69501705
4.63720902 13.59818889 3.33118602
2.67241969 11.59604970 0.71033753
2.63924957 5.79373751 4.78899701
4.59471514 11.59742973 2.08563155
4.55453605 5.77677706 3.40335361
2.66594743 7.78029374 6.11499234
2.67023225 9.70037907 10.17862271
4.58126502 7.78512775 7.51321194
4.58825461 9.75621068 8.80657791
2.66042908 13.58836283 10.29429973
4.57163128 13.64922929 8.93565617
2.67512162 11.73760999 6.10991844
2.63654235 5.77590887 10.21737426
4.59487423 11.74291938 7.50776123
4.55274794 5.79617642 8.83398414
4.62960991 16.66712081 8.02931141
2.79061067 15.02879805 5.61283305
0.85412437 14.93060964 2.30786702
2.55488099 4.49884689 5.86932390
0.63764770 4.47147686 2.34109568
2.76614323 14.90647909 0.49940619
0.86081802 15.10653303 8.04173611
2.55309204 4.46844633 0.44537747
0.63913135 4.50461113 7.74832554
6.45769667 15.08859448 5.60689369
4.70214161 14.91196601 2.28125320
6.38610117 4.50261366 5.87148225
4.47055269 4.46774404 2.33984929
6.60563289 14.92098518 0.48134785
4.53237651 15.04501214 8.04874663
6.38652057 4.47025082 0.44513980
4.47014639 4.50518553 7.74897588
0.08948899 15.02007824 1.65372350
7.14702271 4.41987017 6.52373629
1.39649392 4.38377553 1.68900323
2.00214074 15.02193389 1.14927083
0.12481266 15.73812768 8.02060226
7.14454055 4.38537488 1.09883282
1.40044838 4.42022550 7.09704024
7.20256447 15.72382521 5.61767665
3.92679091 15.01409594 1.64042586
3.31520136 4.41593398 6.52201544
5.22871766 4.38139107 1.68670963
5.83896617 15.02322553 1.13486660
3.31208370 4.38169726 1.09753148
5.23157676 4.42213687 7.09744826
3.51139273 18.35925262 6.93678892
3.59849888 17.32369064 6.86609563
6.19298270 17.02493645 7.81904559
2.99954861 17.22230328 4.20080971
4.30658419 17.25025099 9.48131763
1.07540888 16.98645734 5.82416005
3.24286054 20.09365867 7.22356395
4.42737649 20.14584102 6.12923640
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 38132
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.5000 0.0000 0.5000 plane waves: 38184
maximum and minimum number of plane-waves per node : 38281 38132
maximum number of plane-waves: 38281
maximum index in each direction:
IXMAX= 12 IYMAX= 41 IZMAX= 17
IXMIN= -12 IYMIN= -41 IZMIN= -18
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 50 to avoid them
WARNING: aliasing errors must be expected set NGY to 168 to avoid them
WARNING: aliasing errors must be expected set NGZ to 72 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2352
Maximum index for augmentation-charges 4211 (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) : 0.2088423E+04 (-0.1160615E+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 = 21721.46274696
-Hartree energ DENC = -35905.40118436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70074326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00312018
eigenvalues EBANDS = -537.43023957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.42253936 eV
energy without entropy = 2088.41941918 energy(sigma->0) = 2088.42149930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229616E+04 (-0.2142124E+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 = 21721.46274696
-Hartree energ DENC = -35905.40118436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70074326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00662294
eigenvalues EBANDS = -2767.04980066
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.19351898 eV
energy without entropy = -141.20014192 energy(sigma->0) = -141.19572662
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3206576E+03 (-0.3171602E+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 = 21721.46274696
-Hartree energ DENC = -35905.40118436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70074326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00517097
eigenvalues EBANDS = -3087.69560084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.85111307 eV
energy without entropy = -461.84594210 energy(sigma->0) = -461.84938941
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1334922E+02 (-0.1315279E+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 = 21721.46274696
-Hartree energ DENC = -35905.40118436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70074326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01723380
eigenvalues EBANDS = -3101.03275859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.20033365 eV
energy without entropy = -475.18309984 energy(sigma->0) = -475.19458904
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4963664E+00 (-0.4948660E+00)
number of electron 325.9999967 magnetization
augmentation part 12.3740196 magnetization
Broyden mixing:
rms(total) = 0.43490E+01 rms(broyden)= 0.43459E+01
rms(prec ) = 0.45578E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -35905.40118436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.70074326
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00897220
eigenvalues EBANDS = -3101.53738660
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.69670006 eV
energy without entropy = -475.68772785 energy(sigma->0) = -475.69370932
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1697790E+02 (-0.2411456E+02)
number of electron 325.9999923 magnetization
augmentation part 7.8852186 magnetization
Broyden mixing:
rms(total) = 0.41075E+01 rms(broyden)= 0.41055E+01
rms(prec ) = 0.45016E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5405
0.5405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36289.64978800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15827397
PAW double counting = 19953.42994067 -19285.11288736
entropy T*S EENTRO = 0.04384804
eigenvalues EBANDS = -2720.93280967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.71880118 eV
energy without entropy = -458.76264923 energy(sigma->0) = -458.73341720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1780
total energy-change (2. order) : 0.8814532E+01 (-0.4240635E+01)
number of electron 325.9999986 magnetization
augmentation part 9.4170576 magnetization
Broyden mixing:
rms(total) = 0.19949E+01 rms(broyden)= 0.19924E+01
rms(prec ) = 0.20927E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7719
1.1537 0.3900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36330.96244914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53031119
PAW double counting = 23595.06647552 -22924.67329794
entropy T*S EENTRO = -0.02963524
eigenvalues EBANDS = -2671.18029450
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.90426894 eV
energy without entropy = -449.87463370 energy(sigma->0) = -449.89439052
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4500615E+01 (-0.8627191E+00)
number of electron 325.9999981 magnetization
augmentation part 9.5170132 magnetization
Broyden mixing:
rms(total) = 0.11355E+01 rms(broyden)= 0.11353E+01
rms(prec ) = 0.12352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
0.4274 0.9348 1.9951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36374.97693882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.08406605
PAW double counting = 29023.11672727 -28353.49673781
entropy T*S EENTRO = -0.01368599
eigenvalues EBANDS = -2626.46170532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40365346 eV
energy without entropy = -445.38996747 energy(sigma->0) = -445.39909146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1157731E+01 (-0.2531969E+01)
number of electron 325.9999932 magnetization
augmentation part 8.8951871 magnetization
Broyden mixing:
rms(total) = 0.99149E+00 rms(broyden)= 0.98393E+00
rms(prec ) = 0.10310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9176
1.9993 0.9646 0.3960 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36410.64485706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49746597
PAW double counting = 34691.78294586 -34023.23870764
entropy T*S EENTRO = 0.02703942
eigenvalues EBANDS = -2597.32989194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.56138423 eV
energy without entropy = -446.58842364 energy(sigma->0) = -446.57039737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5316120E+00 (-0.1420796E+00)
number of electron 325.9999933 magnetization
augmentation part 8.8615746 magnetization
Broyden mixing:
rms(total) = 0.88944E+00 rms(broyden)= 0.88917E+00
rms(prec ) = 0.93602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9787
1.7278 0.9782 0.4372 0.8752 0.8752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36410.93202232
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63598913
PAW double counting = 34832.19466862 -34163.44904690
entropy T*S EENTRO = 0.02933655
eigenvalues EBANDS = -2596.85331842
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02977218 eV
energy without entropy = -446.05910873 energy(sigma->0) = -446.03955103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1201614E+01 (-0.2014949E+00)
number of electron 325.9999938 magnetization
augmentation part 8.9747113 magnetization
Broyden mixing:
rms(total) = 0.54701E+00 rms(broyden)= 0.54674E+00
rms(prec ) = 0.58395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1273
1.8069 1.8069 1.2602 0.8634 0.4436 0.5826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36405.20254748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.75575657
PAW double counting = 33905.70029339 -33236.19307695
entropy T*S EENTRO = 0.00324620
eigenvalues EBANDS = -2601.23645113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.82815823 eV
energy without entropy = -444.83140444 energy(sigma->0) = -444.82924030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2595655E+00 (-0.7697589E+00)
number of electron 325.9999999 magnetization
augmentation part 9.7610495 magnetization
Broyden mixing:
rms(total) = 0.14064E+01 rms(broyden)= 0.13955E+01
rms(prec ) = 0.15376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
2.3508 1.0831 1.0831 0.8427 0.8427 0.4242 0.3437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36416.95889121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.90081009
PAW double counting = 33898.15639629 -33228.23365202
entropy T*S EENTRO = 0.01795411
eigenvalues EBANDS = -2590.31496212
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08772370 eV
energy without entropy = -445.10567780 energy(sigma->0) = -445.09370840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.6308156E+00 (-0.6151075E+00)
number of electron 325.9999939 magnetization
augmentation part 9.0123220 magnetization
Broyden mixing:
rms(total) = 0.37789E+00 rms(broyden)= 0.34959E+00
rms(prec ) = 0.38847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9288
2.3733 1.1366 1.1366 0.7432 0.7432 0.6071 0.4440 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36416.80579281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.00523313
PAW double counting = 34686.49571006 -34016.87778715
entropy T*S EENTRO = 0.00715986
eigenvalues EBANDS = -2590.62605239
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.45690814 eV
energy without entropy = -444.46406800 energy(sigma->0) = -444.45929476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5155390E-01 (-0.1363031E-01)
number of electron 325.9999939 magnetization
augmentation part 8.9934178 magnetization
Broyden mixing:
rms(total) = 0.33819E+00 rms(broyden)= 0.33697E+00
rms(prec ) = 0.37684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9472
2.3327 1.1637 1.1637 0.8519 0.8519 0.7108 0.7108 0.4209 0.3184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36419.74096789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94575926
PAW double counting = 34706.91106650 -34037.29092811
entropy T*S EENTRO = 0.02024873
eigenvalues EBANDS = -2587.69826170
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.50846204 eV
energy without entropy = -444.52871077 energy(sigma->0) = -444.51521162
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1135682E+00 (-0.1781054E-02)
number of electron 325.9999945 magnetization
augmentation part 9.0788275 magnetization
Broyden mixing:
rms(total) = 0.15540E+00 rms(broyden)= 0.15487E+00
rms(prec ) = 0.17412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0327
2.3904 1.5701 1.5701 0.9335 0.9335 0.8160 0.8160 0.4277 0.5628 0.3072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36423.94019865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98063394
PAW double counting = 34711.37003506 -34041.72236454
entropy T*S EENTRO = -0.02525339
eigenvalues EBANDS = -2583.40236742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39489383 eV
energy without entropy = -444.36964044 energy(sigma->0) = -444.38647604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5123053E-05 (-0.1147249E-02)
number of electron 325.9999948 magnetization
augmentation part 9.1170040 magnetization
Broyden mixing:
rms(total) = 0.82597E-01 rms(broyden)= 0.81900E-01
rms(prec ) = 0.91581E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0923
2.5828 1.7963 1.7963 0.8497 0.8497 1.0537 0.8410 0.7554 0.7554 0.4272
0.3079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36428.33302861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08065502
PAW double counting = 34781.02114886 -34111.38813932
entropy T*S EENTRO = -0.02876801
eigenvalues EBANDS = -2579.09138808
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39489896 eV
energy without entropy = -444.36613095 energy(sigma->0) = -444.38530962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1022808E-01 (-0.8932876E-02)
number of electron 325.9999952 magnetization
augmentation part 9.1611331 magnetization
Broyden mixing:
rms(total) = 0.44490E-01 rms(broyden)= 0.42100E-01
rms(prec ) = 0.46188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1104
2.3793 2.3265 1.5344 1.5344 0.8872 0.8872 0.8887 0.8887 0.6315 0.6315
0.4271 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36434.70337851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23065869
PAW double counting = 34865.37936140 -34195.76616389
entropy T*S EENTRO = -0.01880110
eigenvalues EBANDS = -2572.87142480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40512704 eV
energy without entropy = -444.38632594 energy(sigma->0) = -444.39886001
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.7224565E-02 (-0.3541328E-03)
number of electron 325.9999951 magnetization
augmentation part 9.1550811 magnetization
Broyden mixing:
rms(total) = 0.25283E-01 rms(broyden)= 0.25258E-01
rms(prec ) = 0.27634E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0754
2.6095 1.9427 1.4975 1.4975 0.9693 0.9693 0.8868 0.8868 0.6667 0.6667
0.6524 0.4271 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36435.64518616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23913148
PAW double counting = 34864.13103873 -34194.52151591
entropy T*S EENTRO = -0.01961469
eigenvalues EBANDS = -2571.94082623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41235160 eV
energy without entropy = -444.39273692 energy(sigma->0) = -444.40581338
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2948505E-03 (-0.1261947E-03)
number of electron 325.9999951 magnetization
augmentation part 9.1486400 magnetization
Broyden mixing:
rms(total) = 0.11342E-01 rms(broyden)= 0.11308E-01
rms(prec ) = 0.12693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1210
2.4748 2.0592 1.6252 1.6252 1.0520 1.0520 1.0548 1.0548 0.8333 0.8333
0.6468 0.6468 0.4271 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36436.65364002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27201108
PAW double counting = 34883.22187262 -34213.62457818
entropy T*S EENTRO = -0.02054875
eigenvalues EBANDS = -2570.95238437
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41264646 eV
energy without entropy = -444.39209771 energy(sigma->0) = -444.40579687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1017951E-02 (-0.3222548E-04)
number of electron 325.9999951 magnetization
augmentation part 9.1471997 magnetization
Broyden mixing:
rms(total) = 0.62410E-02 rms(broyden)= 0.62231E-02
rms(prec ) = 0.73656E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
2.4497 1.9915 1.9915 1.4817 1.4817 1.3144 1.0901 0.9347 0.9347 0.8008
0.8008 0.6409 0.6409 0.4271 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36437.65194064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28612912
PAW double counting = 34883.82832745 -34214.23116935
entropy T*S EENTRO = -0.02076418
eigenvalues EBANDS = -2569.96886797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41366441 eV
energy without entropy = -444.39290022 energy(sigma->0) = -444.40674301
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.9793182E-03 (-0.1703715E-04)
number of electron 325.9999951 magnetization
augmentation part 9.1468802 magnetization
Broyden mixing:
rms(total) = 0.64113E-02 rms(broyden)= 0.64087E-02
rms(prec ) = 0.72681E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2130
3.2231 2.5150 1.8487 1.8487 0.9501 0.9501 1.1553 1.1553 1.0204 1.0204
0.8406 0.8406 0.6520 0.6520 0.4271 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36438.50636794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29710349
PAW double counting = 34880.22272664 -34210.62618138
entropy T*S EENTRO = -0.02083716
eigenvalues EBANDS = -2569.12570854
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41464372 eV
energy without entropy = -444.39380657 energy(sigma->0) = -444.40769800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.8832357E-03 (-0.2248560E-04)
number of electron 325.9999951 magnetization
augmentation part 9.1492182 magnetization
Broyden mixing:
rms(total) = 0.10697E-01 rms(broyden)= 0.10685E-01
rms(prec ) = 0.11879E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
2.9699 2.2562 1.7853 1.7853 1.5032 1.0407 1.0407 1.1060 1.1060 0.8492
0.8492 0.8154 0.8154 0.6452 0.6452 0.4271 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36439.42701400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30432220
PAW double counting = 34878.27338017 -34208.67903642
entropy T*S EENTRO = -0.02036821
eigenvalues EBANDS = -2568.21143186
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41552696 eV
energy without entropy = -444.39515875 energy(sigma->0) = -444.40873756
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2837292E-04 (-0.9346343E-05)
number of electron 325.9999951 magnetization
augmentation part 9.1455820 magnetization
Broyden mixing:
rms(total) = 0.28008E-02 rms(broyden)= 0.26704E-02
rms(prec ) = 0.30099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1765
2.9341 2.1821 2.0399 2.0399 1.3396 1.3396 0.9499 0.9499 1.0959 0.9254
0.9254 0.8256 0.8256 0.7686 0.6502 0.6502 0.4271 0.3080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36439.49590853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30734259
PAW double counting = 34880.64221720 -34211.05003960
entropy T*S EENTRO = -0.02122398
eigenvalues EBANDS = -2568.14256418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41555533 eV
energy without entropy = -444.39433136 energy(sigma->0) = -444.40848067
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.3384478E-03 (-0.2661199E-05)
number of electron 325.9999951 magnetization
augmentation part 9.1446394 magnetization
Broyden mixing:
rms(total) = 0.16408E-02 rms(broyden)= 0.16161E-02
rms(prec ) = 0.18841E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2615
3.0948 2.6866 2.6866 1.7462 1.7462 1.3768 1.0127 1.0127 1.1375 1.1375
0.8922 0.8922 0.3080 0.4271 0.8350 0.8350 0.8415 0.6501 0.6501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36439.77911594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31053232
PAW double counting = 34882.45637783 -34212.86465928
entropy T*S EENTRO = -0.02135733
eigenvalues EBANDS = -2567.86229254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41589378 eV
energy without entropy = -444.39453645 energy(sigma->0) = -444.40877467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.5248369E-03 (-0.1317750E-04)
number of electron 325.9999951 magnetization
augmentation part 9.1424340 magnetization
Broyden mixing:
rms(total) = 0.39513E-02 rms(broyden)= 0.39305E-02
rms(prec ) = 0.43193E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2748
3.5704 2.6669 2.3795 2.3795 1.4809 1.4809 1.0009 1.0009 1.1565 1.1565
0.9430 0.9430 0.9700 0.8186 0.8186 0.3080 0.4271 0.6495 0.6495 0.6962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36440.48378366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31785634
PAW double counting = 34887.32398295 -34217.73321576
entropy T*S EENTRO = -0.02168173
eigenvalues EBANDS = -2567.16419792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41641862 eV
energy without entropy = -444.39473688 energy(sigma->0) = -444.40919137
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.5768516E-04 (-0.2584916E-05)
number of electron 325.9999951 magnetization
augmentation part 9.1447224 magnetization
Broyden mixing:
rms(total) = 0.12923E-02 rms(broyden)= 0.12344E-02
rms(prec ) = 0.13923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
5.2189 2.7194 2.3472 2.0313 2.0313 1.3453 1.3453 1.0488 1.0488 1.0143
1.0143 0.3080 0.4271 0.9888 0.8360 0.8360 0.8800 0.8800 0.6476 0.6476
0.7077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36440.56355943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31333476
PAW double counting = 34883.46575397 -34213.87356062
entropy T*S EENTRO = -0.02128201
eigenvalues EBANDS = -2567.08178415
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41647630 eV
energy without entropy = -444.39519429 energy(sigma->0) = -444.40938230
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.6482265E-04 (-0.3106836E-05)
number of electron 325.9999951 magnetization
augmentation part 9.1443976 magnetization
Broyden mixing:
rms(total) = 0.10310E-02 rms(broyden)= 0.10249E-02
rms(prec ) = 0.10960E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3468
5.6554 2.7454 2.3813 2.0583 2.0583 1.3994 1.3994 1.0178 1.0178 0.9890
0.9890 1.0089 0.9311 0.9311 0.8264 0.8264 0.3080 0.4271 0.6458 0.6458
0.6841 0.6841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36440.72693183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31478525
PAW double counting = 34883.13502247 -34213.54309070
entropy T*S EENTRO = -0.02143401
eigenvalues EBANDS = -2566.91951347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41654113 eV
energy without entropy = -444.39510711 energy(sigma->0) = -444.40939645
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2018357E-04 (-0.3556990E-06)
number of electron 325.9999951 magnetization
augmentation part 9.1447043 magnetization
Broyden mixing:
rms(total) = 0.48103E-03 rms(broyden)= 0.47647E-03
rms(prec ) = 0.52527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
6.1897 2.6262 2.6262 2.5739 1.5886 1.5886 1.0135 1.0135 1.2814 1.2814
0.9860 0.9860 1.1668 1.1668 0.8304 0.8304 0.3080 0.4271 0.8194 0.8194
0.6467 0.6467 0.6695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36440.76882340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31461182
PAW double counting = 34882.42992612 -34212.83740819
entropy T*S EENTRO = -0.02136066
eigenvalues EBANDS = -2566.87812817
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41656131 eV
energy without entropy = -444.39520065 energy(sigma->0) = -444.40944109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.2734255E-04 (-0.9350034E-06)
number of electron 325.9999951 magnetization
augmentation part 9.1454533 magnetization
Broyden mixing:
rms(total) = 0.19460E-02 rms(broyden)= 0.19379E-02
rms(prec ) = 0.21627E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4126
6.6133 2.7551 2.7551 2.6844 1.7175 1.7175 1.2773 1.2773 1.0101 1.0101
0.9774 0.9774 0.3080 0.4271 1.0032 1.0032 1.0078 0.8160 0.8160 0.8522
0.8522 0.6466 0.6466 0.7510
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36440.80569761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31361267
PAW double counting = 34880.80156579 -34211.20790339
entropy T*S EENTRO = -0.02120158
eigenvalues EBANDS = -2566.84158570
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41658865 eV
energy without entropy = -444.39538707 energy(sigma->0) = -444.40952146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.8179915E-05 (-0.1627360E-06)
number of electron 325.9999951 magnetization
augmentation part 9.1454533 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21721.46274696
-Hartree energ DENC = -36440.81123623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31343334
PAW double counting = 34880.51063389 -34210.91700415
entropy T*S EENTRO = -0.02129719
eigenvalues EBANDS = -2566.83574765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41659683 eV
energy without entropy = -444.39529964 energy(sigma->0) = -444.40949777
--------------------------------------------------------------------------------------------------------
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 -89.5649 2 -89.6153 3 -89.5662 4 -89.5785 5 -89.7053
6 -89.7294 7 -89.4424 8 -89.9116 9 -89.4477 10 -89.9038
11 -90.5541 12 -89.5403 13 -89.5796 14 -89.5423 15 -89.6201
16 -89.7094 17 -89.7153 18 -89.5535 19 -89.9022 20 -89.5596
21 -89.9121 22 -89.5639 23 -89.6233 24 -89.5646 25 -89.5776
26 -89.8577 27 -89.6809 28 -89.4218 29 -89.9136 30 -89.4262
31 -89.9036 32 -89.5433 33 -89.5785 34 -89.5445 35 -89.6260
36 -89.6677 37 -89.8438 38 -89.5845 39 -89.9029 40 -89.5833
41 -89.9120 42 -90.5320 43 -76.5659 44 -76.5721 45 -76.7061
46 -76.7107 47 -76.5047 48 -76.2999 49 -76.7110 50 -76.7078
51 -76.2932 52 -76.5200 53 -76.7043 54 -76.7081 55 -76.5340
56 -76.5380 57 -76.7094 58 -76.7051 59 -39.7839 60 -40.0112
61 -40.0442 62 -39.7282 63 -40.2964 64 -40.0409 65 -40.0161
66 -40.1847 67 -39.6991 68 -40.0156 69 -40.0413 70 -39.6947
71 -40.0440 72 -40.0119 73 -38.6658 74 -68.4625 75 -80.8959
76 -80.5998 77 -80.5969 78 -80.9883 79 -80.0838 80 -79.8458
E-fermi : -0.5174 XC(G=0): -5.5696 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2680 2.00000
2 -25.1965 2.00000
3 -24.6473 2.00000
4 -24.6137 2.00000
5 -24.3453 2.00000
6 -21.4466 2.00000
7 -21.4034 2.00000
8 -21.3355 2.00000
9 -20.9702 2.00000
10 -20.9144 2.00000
11 -20.9139 2.00000
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14 -20.7681 2.00000
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16 -20.7063 2.00000
17 -20.6117 2.00000
18 -20.5782 2.00000
19 -20.5378 2.00000
20 -20.4733 2.00000
21 -20.4122 2.00000
22 -20.1926 2.00000
23 -16.5095 2.00000
24 -12.0912 2.00000
25 -11.4263 2.00000
26 -11.1038 2.00000
27 -11.0146 2.00000
28 -10.7249 2.00000
29 -10.7077 2.00000
30 -10.4663 2.00000
31 -10.4054 2.00000
32 -10.2063 2.00000
33 -10.1778 2.00000
34 -10.0685 2.00000
35 -10.0530 2.00000
36 -9.9649 2.00000
37 -9.9624 2.00000
38 -9.8219 2.00000
39 -9.7864 2.00000
40 -9.7715 2.00000
41 -9.4950 2.00000
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52 -8.4754 2.00000
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55 -8.1337 2.00000
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69 -6.8640 2.00000
70 -6.7737 2.00000
71 -6.7167 2.00000
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78 -6.3299 2.00000
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81 -6.0218 2.00000
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85 -5.6076 2.00000
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92 -5.2229 2.00000
93 -5.2008 2.00000
94 -5.1446 2.00000
95 -5.0480 2.00000
96 -4.9185 2.00000
97 -4.9016 2.00000
98 -4.8237 2.00000
99 -4.7586 2.00000
100 -4.7340 2.00000
101 -4.7331 2.00000
102 -4.7259 2.00000
103 -4.5737 2.00000
104 -4.5426 2.00000
105 -4.4938 2.00000
106 -4.4403 2.00000
107 -4.4304 2.00000
108 -4.4278 2.00000
109 -4.3947 2.00000
110 -4.3927 2.00000
111 -4.3639 2.00000
112 -4.3193 2.00000
113 -4.2954 2.00000
114 -4.2822 2.00000
115 -4.2341 2.00000
116 -4.1748 2.00000
117 -4.1480 2.00000
118 -4.1356 2.00000
119 -4.0734 2.00000
120 -3.9545 2.00000
121 -3.9192 2.00000
122 -3.8947 2.00000
123 -3.8265 2.00000
124 -3.8239 2.00000
125 -3.7443 2.00000
126 -3.5194 2.00000
127 -3.4708 2.00000
128 -3.4522 2.00000
129 -3.4433 2.00000
130 -3.3568 2.00000
131 -3.2942 2.00000
132 -3.2630 2.00000
133 -3.2106 2.00000
134 -3.1944 2.00000
135 -3.1797 2.00000
136 -2.9261 2.00000
137 -2.8878 2.00000
138 -2.5890 2.00000
139 -2.4068 2.00000
140 -2.3790 2.00000
141 -2.3654 2.00000
142 -2.2944 2.00000
143 -2.2003 2.00000
144 -2.1919 2.00000
145 -2.0741 2.00000
146 -2.0637 2.00000
147 -2.0484 2.00000
148 -2.0230 2.00000
149 -1.9824 2.00000
150 -1.9735 2.00000
151 -1.9500 2.00000
152 -1.8958 2.00000
153 -1.8436 2.00000
154 -1.8207 2.00000
155 -1.6917 2.00000
156 -1.6756 2.00000
157 -1.5336 2.00000
158 -1.5219 2.00000
159 -1.3980 2.00000
160 -1.1836 2.00003
161 -0.9961 2.00367
162 -0.7270 2.05885
163 -0.4416 0.40722
164 -0.4079 0.21012
165 0.5727 -0.00000
166 0.8961 -0.00000
167 0.9014 -0.00000
168 0.9635 -0.00000
169 0.9710 -0.00000
170 0.9762 -0.00000
171 1.1447 -0.00000
172 1.1722 -0.00000
173 1.1975 -0.00000
174 1.2615 -0.00000
175 1.3097 -0.00000
176 1.4727 -0.00000
177 1.4878 -0.00000
178 1.6368 -0.00000
179 1.7849 -0.00000
180 1.8252 -0.00000
181 1.9545 -0.00000
182 1.9583 -0.00000
183 2.3291 -0.00000
184 2.3348 -0.00000
185 2.4129 -0.00000
186 2.4852 -0.00000
187 2.4964 -0.00000
188 2.5297 -0.00000
189 2.6560 -0.00000
190 2.7082 -0.00000
191 2.7180 -0.00000
192 2.7485 -0.00000
193 2.7815 -0.00000
194 2.7908 -0.00000
195 2.8045 -0.00000
196 3.0745 -0.00000
197 3.0831 -0.00000
198 3.1504 -0.00000
199 3.2416 -0.00000
200 3.4283 -0.00000
201 3.4312 -0.00000
202 3.4381 -0.00000
203 3.4669 -0.00000
204 3.4720 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2659 2.00000
2 -25.1973 2.00000
3 -24.6468 2.00000
4 -24.6132 2.00000
5 -24.3446 2.00000
6 -21.2891 2.00000
7 -21.2874 2.00000
8 -21.2561 2.00000
9 -21.2543 2.00000
10 -21.1718 2.00000
11 -21.1541 2.00000
12 -20.9697 2.00000
13 -20.6956 2.00000
14 -20.6337 2.00000
15 -20.5944 2.00000
16 -20.5923 2.00000
17 -20.5704 2.00000
18 -20.5542 2.00000
19 -20.5520 2.00000
20 -20.5355 2.00000
21 -20.3672 2.00000
22 -20.3333 2.00000
23 -16.5090 2.00000
24 -11.5678 2.00000
25 -11.5548 2.00000
26 -10.9796 2.00000
27 -10.9271 2.00000
28 -10.7696 2.00000
29 -10.6720 2.00000
30 -10.5652 2.00000
31 -10.5486 2.00000
32 -10.5264 2.00000
33 -10.3894 2.00000
34 -10.3263 2.00000
35 -10.2488 2.00000
36 -10.1134 2.00000
37 -10.0464 2.00000
38 -10.0125 2.00000
39 -9.9772 2.00000
40 -9.5889 2.00000
41 -9.5568 2.00000
42 -9.4131 2.00000
43 -9.3570 2.00000
44 -9.2865 2.00000
45 -9.2264 2.00000
46 -9.1249 2.00000
47 -9.1223 2.00000
48 -9.0809 2.00000
49 -9.0439 2.00000
50 -8.5771 2.00000
51 -8.4470 2.00000
52 -8.3889 2.00000
53 -8.1860 2.00000
54 -8.1824 2.00000
55 -8.1038 2.00000
56 -8.0371 2.00000
57 -7.9782 2.00000
58 -7.8055 2.00000
59 -7.5980 2.00000
60 -7.3623 2.00000
61 -7.3141 2.00000
62 -7.2610 2.00000
63 -7.2542 2.00000
64 -7.1674 2.00000
65 -7.1386 2.00000
66 -7.1179 2.00000
67 -7.0024 2.00000
68 -6.9004 2.00000
69 -6.8820 2.00000
70 -6.7130 2.00000
71 -6.6050 2.00000
72 -6.5022 2.00000
73 -6.4095 2.00000
74 -6.3863 2.00000
75 -6.2814 2.00000
76 -6.1390 2.00000
77 -5.9610 2.00000
78 -5.8330 2.00000
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80 -5.7874 2.00000
81 -5.7368 2.00000
82 -5.7155 2.00000
83 -5.6397 2.00000
84 -5.6237 2.00000
85 -5.5875 2.00000
86 -5.5003 2.00000
87 -5.4231 2.00000
88 -5.4008 2.00000
89 -5.2467 2.00000
90 -5.2002 2.00000
91 -5.1882 2.00000
92 -5.1701 2.00000
93 -5.1073 2.00000
94 -5.0970 2.00000
95 -5.0885 2.00000
96 -4.9582 2.00000
97 -4.9398 2.00000
98 -4.9241 2.00000
99 -4.8911 2.00000
100 -4.8347 2.00000
101 -4.7687 2.00000
102 -4.7430 2.00000
103 -4.7185 2.00000
104 -4.6824 2.00000
105 -4.6517 2.00000
106 -4.6216 2.00000
107 -4.5564 2.00000
108 -4.4953 2.00000
109 -4.4314 2.00000
110 -4.4236 2.00000
111 -4.3650 2.00000
112 -4.3418 2.00000
113 -4.3034 2.00000
114 -4.2941 2.00000
115 -4.2707 2.00000
116 -4.2307 2.00000
117 -4.1944 2.00000
118 -4.0962 2.00000
119 -4.0730 2.00000
120 -4.0301 2.00000
121 -3.9654 2.00000
122 -3.9451 2.00000
123 -3.8432 2.00000
124 -3.7977 2.00000
125 -3.7150 2.00000
126 -3.6831 2.00000
127 -3.6390 2.00000
128 -3.6283 2.00000
129 -3.5650 2.00000
130 -3.5513 2.00000
131 -3.4316 2.00000
132 -3.3862 2.00000
133 -3.2219 2.00000
134 -3.1871 2.00000
135 -3.0973 2.00000
136 -3.0717 2.00000
137 -2.9993 2.00000
138 -2.9977 2.00000
139 -2.8400 2.00000
140 -2.8228 2.00000
141 -2.8130 2.00000
142 -2.7673 2.00000
143 -2.6598 2.00000
144 -2.6097 2.00000
145 -2.5814 2.00000
146 -2.4569 2.00000
147 -2.3884 2.00000
148 -2.3643 2.00000
149 -2.1793 2.00000
150 -2.0643 2.00000
151 -2.0605 2.00000
152 -1.9638 2.00000
153 -1.9483 2.00000
154 -1.9155 2.00000
155 -1.9032 2.00000
156 -1.7749 2.00000
157 -1.7668 2.00000
158 -1.6825 2.00000
159 -1.6581 2.00000
160 -1.6007 2.00000
161 -1.5877 2.00000
162 -1.4471 2.00000
163 -1.4388 2.00000
164 -0.4404 0.39879
165 0.6365 -0.00000
166 0.6414 -0.00000
167 1.1108 -0.00000
168 1.1123 -0.00000
169 1.8083 -0.00000
170 1.8156 -0.00000
171 1.8722 -0.00000
172 1.8804 -0.00000
173 1.8992 -0.00000
174 1.9054 -0.00000
175 2.0583 -0.00000
176 2.0622 -0.00000
177 2.2549 -0.00000
178 2.2645 -0.00000
179 2.4485 -0.00000
180 2.4574 -0.00000
181 2.5262 -0.00000
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184 2.6390 -0.00000
185 2.6506 -0.00000
186 2.6628 -0.00000
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189 2.8662 -0.00000
190 2.8681 -0.00000
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200 3.7572 -0.00000
201 3.7702 -0.00000
202 3.7770 -0.00000
203 3.8858 -0.00000
204 3.8962 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2674 2.00000
2 -25.1958 2.00000
3 -24.6470 2.00000
4 -24.6134 2.00000
5 -24.3452 2.00000
6 -21.4299 2.00000
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128 -3.3100 2.00000
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130 -3.1848 2.00000
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138 -2.6799 2.00000
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140 -2.5563 2.00000
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144 -2.4056 2.00000
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146 -2.3641 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27730.36075-33110.23743 27101.27389 48.30465 -43.87079 -157.83029
Hartree 32142.35183-26843.12869 31141.21899 43.84093 -46.94182 -98.25132
E(xc) -1327.80099 -1329.45549 -1327.27332 0.03639 0.04053 -0.21907
Local -64114.35207 55673.81080-62475.54402 -102.27016 92.00074 230.81972
n-local 898.53738 906.69224 907.70730 -1.41856 0.20290 -0.11461
augment -27.58506 -17.14209 -25.00101 0.44710 0.12113 5.50969
Kinetic 4551.05824 4556.28090 4512.93285 10.43352 -1.70896 18.61532
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.8732805 -18.6230987 -20.1286673 -0.6261262 -0.1562728 -1.4705523
in kB -2.1887421 -14.1862794 -15.3331572 -0.4769561 -0.1190419 -1.1202038
external PRESSURE = -10.5693929 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.526E+01 0.807E+00 -.466E+01 0.645E-04 0.106E-02 0.651E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.848E+00 0.470E+01 0.527E-04 0.916E-03 -.800E-04
0.421E+02 -.851E+02 -.288E+02 -.472E+02 0.861E+02 0.333E+02 0.511E+01 -.103E+01 -.448E+01 0.136E-03 -.157E-02 -.106E-03
0.452E+02 -.118E+03 -.168E+02 -.517E+02 0.124E+03 0.165E+02 0.621E+01 -.565E+01 0.329E+00 -.890E-04 -.177E-02 0.152E-03
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.528E+01 0.827E+00 -.470E+01 0.614E-04 0.908E-03 0.353E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.483E-04 0.105E-02 0.138E-05
-.429E+02 -.115E+03 0.173E+02 0.489E+02 0.121E+03 -.171E+02 -.602E+01 -.545E+01 -.243E+00 0.695E-04 -.183E-02 -.111E-03
0.380E+02 -.818E+02 0.300E+02 -.432E+02 0.828E+02 -.344E+02 0.516E+01 -.932E+00 0.439E+01 -.459E-04 -.155E-02 -.650E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 0.256E-04 0.106E-02 0.378E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.470E+01 0.238E-04 0.917E-03 -.558E-04
0.347E+02 -.845E+02 -.329E+02 -.398E+02 0.854E+02 0.373E+02 0.504E+01 -.922E+00 -.442E+01 0.113E-04 -.156E-02 -.539E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.841E+00 -.470E+01 0.199E-04 0.910E-03 0.236E-05
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.465E+01 -.264E-04 0.105E-02 0.622E-04
0.103E+02 -.140E+03 -.808E+01 -.108E+02 0.147E+03 0.853E+01 0.548E+00 -.669E+01 -.450E+00 -.270E-03 -.442E-02 0.265E-03
0.653E+01 -.488E+03 -.578E+01 -.597E+01 0.485E+03 0.533E+01 -.595E+00 0.316E+01 0.471E+00 -.349E-03 -.144E-01 0.460E-03
-.206E+03 -.745E+03 -.525E+02 0.247E+03 0.758E+03 0.460E+02 -.410E+02 -.129E+02 0.648E+01 0.896E-03 -.137E-01 0.233E-02
-.528E+02 -.772E+03 0.323E+03 0.638E+02 0.790E+03 -.366E+03 -.110E+02 -.181E+02 0.430E+02 -.103E-02 -.130E-01 -.345E-02
0.509E+02 -.778E+03 -.324E+03 -.609E+02 0.796E+03 0.367E+03 0.999E+01 -.181E+02 -.431E+02 0.852E-03 -.122E-01 0.363E-02
0.203E+03 -.745E+03 0.565E+02 -.244E+03 0.757E+03 -.509E+02 0.409E+02 -.126E+02 -.563E+01 -.538E-03 -.138E-01 -.151E-02
0.197E+03 -.700E+03 -.193E+03 -.210E+03 0.706E+03 0.205E+03 0.125E+02 -.563E+01 -.117E+02 -.199E-01 -.214E-02 0.200E-01
-.209E+03 -.680E+03 0.211E+03 0.222E+03 0.683E+03 -.223E+03 -.127E+02 -.281E+01 0.118E+02 0.206E-01 -.872E-04 -.198E-01
-----------------------------------------------------------------------------------------------
-.744E+02 -.142E+01 0.738E+00 0.568E-13 0.114E-12 0.000E+00 0.744E+02 0.152E+01 -.766E+00 0.543E-03 -.144E+00 0.225E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49698 7.76657 0.68740 0.002155 -0.000838 0.001022
6.49862 9.75135 4.81972 0.002359 0.001573 0.005745
0.74861 7.76720 2.09374 0.000465 0.001285 0.000622
0.75076 9.69783 3.44727 0.001490 0.006861 -0.003185
6.53996 13.69276 4.71203 0.004510 0.029188 0.023268
0.79257 13.60448 3.34789 -0.015006 -0.001587 -0.020092
6.50821 11.59926 0.70375 0.009624 0.017257 -0.007894
6.46963 5.79604 4.78949 -0.000376 -0.001417 0.004982
0.75980 11.60382 2.09268 -0.001899 0.009033 0.004128
0.72247 5.77963 3.40565 0.001625 -0.001598 -0.004825
2.64742 16.64704 5.64746 0.017834 -0.039723 -0.000007
6.49626 7.78292 6.11490 0.000180 0.002213 -0.000614
6.50650 9.70047 10.17579 -0.000901 0.006299 0.004661
0.74963 7.78471 7.51119 0.002377 0.005533 -0.000065
0.75811 9.75771 8.80083 0.001097 0.007757 -0.004634
6.50871 13.59530 10.28115 0.016043 0.009153 0.022905
0.75387 13.69091 8.91463 0.002239 0.158582 -0.089673
6.51164 11.74860 6.10127 -0.000811 -0.001436 0.016638
6.46919 5.77711 10.21642 0.000181 -0.001340 0.004848
0.75584 11.75408 7.51407 0.003668 -0.015985 -0.026274
0.72196 5.79638 8.83253 0.000619 -0.001538 -0.004532
2.66388 7.76533 0.68754 0.002833 0.001032 0.005319
2.66963 9.74734 4.81623 -0.006162 0.010523 0.011164
4.58052 7.76382 2.09146 -0.001237 0.000991 0.001129
4.58599 9.69380 3.44388 -0.002934 0.009892 -0.004513
2.72542 13.65426 4.69502 -0.014348 -0.028706 -0.015744
4.63721 13.59819 3.33119 0.020421 -0.013059 -0.027591
2.67242 11.59605 0.71034 -0.006562 -0.000625 0.005317
2.63925 5.79374 4.78900 0.000471 0.001711 0.005875
4.59472 11.59743 2.08563 0.006258 0.008400 -0.007256
4.55454 5.77678 3.40335 0.000254 -0.001976 -0.002843
2.66595 7.78029 6.11499 0.003595 0.009340 -0.004187
2.67023 9.70038 10.17862 0.001131 0.000213 0.002152
4.58127 7.78513 7.51321 0.000267 0.002014 0.002257
4.58825 9.75621 8.80658 -0.001158 -0.004866 -0.002567
2.66043 13.58836 10.29430 0.014918 0.004235 0.032320
4.57163 13.64923 8.93566 0.016248 0.025837 -0.007514
2.67512 11.73761 6.10992 -0.000095 -0.017015 0.013269
2.63654 5.77591 10.21737 0.000473 -0.001873 0.003953
4.59487 11.74292 7.50776 -0.005642 -0.024246 -0.019933
4.55275 5.79618 8.83398 0.002510 -0.000038 -0.006428
4.62961 16.66712 8.02931 0.069385 -0.051213 0.040603
2.79061 15.02880 5.61283 -0.049102 -0.043595 0.011655
0.85412 14.93061 2.30787 -0.004395 0.002223 0.002370
2.55488 4.49885 5.86932 0.003889 0.000320 -0.000577
0.63765 4.47148 2.34110 0.003738 -0.001392 -0.000173
2.76614 14.90648 0.49941 -0.013245 -0.005065 -0.002669
0.86082 15.10653 8.04174 0.266680 -0.422415 0.109585
2.55309 4.46845 0.44538 0.003243 -0.001221 -0.000754
0.63913 4.50461 7.74833 0.003517 -0.001721 0.000175
6.45770 15.08859 5.60689 -0.005873 -0.028910 -0.018308
4.70214 14.91197 2.28125 -0.006473 0.007525 0.002699
6.38610 4.50261 5.87148 0.003060 -0.002183 -0.000686
4.47055 4.46774 2.33985 0.002784 -0.001101 0.000852
6.60563 14.92099 0.48135 -0.012349 0.002187 -0.006411
4.53238 15.04501 8.04875 0.008687 -0.056250 0.025704
6.38652 4.47025 0.44514 0.003084 -0.001708 -0.001037
4.47015 4.50519 7.74898 0.003506 -0.001890 0.000285
0.08949 15.02008 1.65372 0.004090 -0.006884 0.011167
7.14702 4.41987 6.52374 0.000309 0.000724 -0.002631
1.39649 4.38378 1.68900 -0.000256 0.001480 0.000606
2.00214 15.02193 1.14927 0.007961 0.001008 -0.000992
0.12481 15.73813 8.02060 -0.320538 0.246751 0.008621
7.14454 4.38537 1.09883 0.000040 0.001640 -0.002493
1.40045 4.42023 7.09704 0.000698 0.000534 0.000662
7.20256 15.72383 5.61768 -0.004664 0.002130 -0.011913
3.92679 15.01410 1.64043 0.003559 -0.001825 0.011613
3.31520 4.41593 6.52202 0.000977 0.002561 -0.002070
5.22872 4.38139 1.68671 0.000111 0.002660 0.002262
5.83897 15.02323 1.13487 0.005870 -0.001611 -0.007152
3.31208 4.38170 1.09753 -0.000002 0.002014 -0.001230
5.23158 4.42214 7.09745 0.000418 0.000616 0.001658
3.51139 18.35925 6.93679 -0.008002 -0.016876 0.004225
3.59850 17.32369 6.86610 -0.035034 0.076244 0.019992
6.19298 17.02494 7.81905 -0.084108 -0.008800 -0.000896
2.99955 17.22230 4.20081 -0.011006 0.044452 -0.011391
4.30658 17.25025 9.48132 0.007552 0.002003 -0.016504
1.07541 16.98646 5.82416 0.036657 -0.012204 -0.050587
3.24286 20.09366 7.22356 -0.078148 0.016488 0.068681
4.42738 20.14584 6.12924 0.114667 0.082248 -0.096142
-----------------------------------------------------------------------------------
total drift: -0.028821 -0.037325 -0.025721
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4165968311 eV
energy without entropy= -444.3952996426 energy(sigma->0) = -444.40949777
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.926 0.057 1.707
2 0.723 0.924 0.061 1.708
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.705 0.925 0.162 1.792
6 0.709 0.927 0.150 1.787
7 0.725 0.939 0.059 1.723
8 0.706 0.916 0.148 1.770
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.955 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.923 0.060 1.707
16 0.709 0.928 0.151 1.788
17 0.705 0.922 0.159 1.786
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
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 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.165 1.788
27 0.709 0.930 0.152 1.791
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 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 0.060 1.707
36 0.709 0.930 0.152 1.791
37 0.704 0.919 0.165 1.788
38 0.724 0.920 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.954 0.485 2.066
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 4.197
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.936 0.009 4.192
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 2.977 0.005 4.217
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 0.150 0.006 0.000 0.156
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
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 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.150
74 0.959 2.265 0.008 3.232
75 1.472 3.753 0.005 5.230
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 5.230
79 1.504 3.557 0.004 5.064
80 1.505 3.545 0.004 5.055
--------------------------------------------------
tot 61.82 110.39 5.00 177.21
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 806.900
User time (sec): 805.048
System time (sec): 1.852
Elapsed time (sec): 806.914
Maximum memory used (kb): 1591676.
Average memory used (kb): N/A
Minor page faults: 168110
Major page faults: 0
Voluntary context switches: 8510