iterations/neb0_image03_iter40_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 17:12:17
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 26 2.36 9 2.36 5 2.36
7 0.849 0.459 0.065- 13 2.34 16 2.36 30 2.37 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.658 0.530- 76 1.60 78 1.64 43 1.65 74 1.66
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.386 0.812- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.36
17 0.100 0.542 0.823- 48 1.65 36 2.35 16 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 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 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.35 6 2.36 38 2.37
27 0.606 0.539 0.309- 52 1.68 26 2.35 5 2.37 30 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 27 2.37 7 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 26 2.37 23 2.37 40 2.38 20 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 37 2.38 18 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.67
43 0.357 0.593 0.521- 11 1.65 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.130 0.599 0.754- 63 0.99 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.743- 42 1.64 37 1.64
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 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.032 0.623 0.733- 48 0.99
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.622 0.521- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.444 0.726 0.648- 74 1.06
74 0.452 0.684 0.642- 73 1.06 11 1.66 42 1.67
75 0.798 0.675 0.721- 42 1.61
76 0.362 0.679 0.393- 11 1.60
77 0.560 0.680 0.879- 42 1.60
78 0.123 0.668 0.551- 11 1.64
79 0.449 0.784 0.646-
80 0.576 0.766 0.516-
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)
0.848360300 0.307121390 0.062984610
0.848824010 0.385135920 0.444720790
0.098335730 0.307014280 0.192914340
0.098572580 0.383163000 0.317823270
0.855699890 0.541331360 0.436708430
0.104048730 0.537618620 0.307777550
0.849415860 0.458608550 0.065011960
0.845020670 0.229339410 0.442181030
0.099752730 0.458452350 0.193138950
0.094879810 0.228583520 0.313906730
0.332077560 0.657987670 0.529993880
0.848814740 0.307691500 0.564563160
0.849067560 0.383620360 0.939103320
0.098791990 0.308153160 0.693804130
0.099522400 0.386373290 0.812454060
0.849256640 0.537488110 0.948677960
0.100392250 0.541891520 0.823302090
0.850145810 0.464057280 0.562250120
0.845039290 0.228532340 0.942713110
0.099090130 0.465368190 0.693342290
0.095109550 0.229387180 0.814873580
0.348409310 0.307107230 0.063025580
0.348913910 0.385213030 0.444474350
0.598400440 0.307101580 0.192861370
0.599132280 0.383177520 0.317867100
0.354685260 0.539928180 0.433669820
0.605713020 0.538531880 0.308858950
0.350491860 0.458391810 0.066319980
0.345010130 0.229116490 0.442015380
0.600643660 0.458959890 0.194611070
0.595044380 0.228715840 0.313918120
0.348552480 0.307585700 0.564347160
0.349552930 0.383717890 0.939588290
0.598609270 0.307928130 0.693530850
0.599149950 0.385921740 0.812162690
0.348299960 0.536777110 0.950958190
0.596720300 0.539718700 0.823748140
0.349330240 0.464165980 0.562640200
0.345053450 0.228500420 0.942799500
0.599842330 0.464383080 0.692418940
0.595031220 0.229272950 0.814808050
0.596837240 0.659328710 0.742716880
0.357493660 0.593386140 0.521027160
0.111538220 0.589624930 0.211593620
0.333999640 0.177837150 0.541145380
0.083703850 0.176896220 0.215945200
0.362544460 0.588671780 0.046672220
0.130354850 0.599046210 0.753679220
0.333821110 0.176944220 0.041097730
0.084017080 0.178575750 0.714467600
0.853488250 0.593963230 0.526297670
0.614157910 0.589978340 0.211370380
0.833844120 0.178119350 0.541429120
0.584011180 0.177059180 0.215893390
0.861682860 0.589484480 0.044709630
0.594973300 0.594559900 0.743062050
0.833959970 0.176986290 0.041021430
0.583893760 0.178356610 0.714695310
0.011961490 0.593422730 0.151179540
0.933118600 0.174775920 0.601552410
0.182743540 0.173362640 0.155853280
0.262584870 0.593615900 0.106000370
0.032445410 0.622883270 0.732817960
0.932933380 0.173465930 0.101192070
0.183476650 0.175036160 0.654547270
0.942897560 0.621677490 0.521111750
0.513403150 0.593879050 0.151929160
0.433188230 0.174451250 0.601304670
0.682974860 0.173522480 0.155739250
0.762167110 0.594066950 0.104971880
0.432853930 0.173456990 0.101213440
0.683266480 0.174935250 0.654665450
0.443848440 0.725817210 0.647893480
0.452402540 0.684042040 0.642417140
0.798330990 0.674938580 0.720979150
0.362135210 0.679230250 0.392938310
0.559572830 0.680259920 0.879451910
0.123441850 0.668323430 0.550718760
0.448732200 0.783599750 0.646225790
0.576437240 0.765718480 0.515855190
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)
0.84836030 0.30712139 0.06298461
0.84882401 0.38513592 0.44472079
0.09833573 0.30701428 0.19291434
0.09857258 0.38316300 0.31782327
0.85569989 0.54133136 0.43670843
0.10404873 0.53761862 0.30777755
0.84941586 0.45860855 0.06501196
0.84502067 0.22933941 0.44218103
0.09975273 0.45845235 0.19313895
0.09487981 0.22858352 0.31390673
0.33207756 0.65798767 0.52999388
0.84881474 0.30769150 0.56456316
0.84906756 0.38362036 0.93910332
0.09879199 0.30815316 0.69380413
0.09952240 0.38637329 0.81245406
0.84925664 0.53748811 0.94867796
0.10039225 0.54189152 0.82330209
0.85014581 0.46405728 0.56225012
0.84503929 0.22853234 0.94271311
0.09909013 0.46536819 0.69334229
0.09510955 0.22938718 0.81487358
0.34840931 0.30710723 0.06302558
0.34891391 0.38521303 0.44447435
0.59840044 0.30710158 0.19286137
0.59913228 0.38317752 0.31786710
0.35468526 0.53992818 0.43366982
0.60571302 0.53853188 0.30885895
0.35049186 0.45839181 0.06631998
0.34501013 0.22911649 0.44201538
0.60064366 0.45895989 0.19461107
0.59504438 0.22871584 0.31391812
0.34855248 0.30758570 0.56434716
0.34955293 0.38371789 0.93958829
0.59860927 0.30792813 0.69353085
0.59914995 0.38592174 0.81216269
0.34829996 0.53677711 0.95095819
0.59672030 0.53971870 0.82374814
0.34933024 0.46416598 0.56264020
0.34505345 0.22850042 0.94279950
0.59984233 0.46438308 0.69241894
0.59503122 0.22927295 0.81480805
0.59683724 0.65932871 0.74271688
0.35749366 0.59338614 0.52102716
0.11153822 0.58962493 0.21159362
0.33399964 0.17783715 0.54114538
0.08370385 0.17689622 0.21594520
0.36254446 0.58867178 0.04667222
0.13035485 0.59904621 0.75367922
0.33382111 0.17694422 0.04109773
0.08401708 0.17857575 0.71446760
0.85348825 0.59396323 0.52629767
0.61415791 0.58997834 0.21137038
0.83384412 0.17811935 0.54142912
0.58401118 0.17705918 0.21589339
0.86168286 0.58948448 0.04470963
0.59497330 0.59455990 0.74306205
0.83395997 0.17698629 0.04102143
0.58389376 0.17835661 0.71469531
0.01196149 0.59342273 0.15117954
0.93311860 0.17477592 0.60155241
0.18274354 0.17336264 0.15585328
0.26258487 0.59361590 0.10600037
0.03244541 0.62288327 0.73281796
0.93293338 0.17346593 0.10119207
0.18347665 0.17503616 0.65454727
0.94289756 0.62167749 0.52111175
0.51340315 0.59387905 0.15192916
0.43318823 0.17445125 0.60130467
0.68297486 0.17352248 0.15573925
0.76216711 0.59406695 0.10497188
0.43285393 0.17345699 0.10121344
0.68326648 0.17493525 0.65466545
0.44384844 0.72581721 0.64789348
0.45240254 0.68404204 0.64241714
0.79833099 0.67493858 0.72097915
0.36213521 0.67923025 0.39293831
0.55957283 0.68025992 0.87945191
0.12344185 0.66832343 0.55071876
0.44873220 0.78359975 0.64622579
0.57643724 0.76571848 0.51585519
position of ions in cartesian coordinates (Angst):
6.50106981 7.77821775 0.68258059
6.50462327 9.75402934 4.81955483
0.75355653 7.77550506 2.09066286
0.75537154 9.70406277 3.44433341
6.55731383 13.70986629 4.73272280
0.79733582 13.61583669 3.33546533
6.50915868 11.61481186 0.70455151
6.47547790 5.80829577 4.79203079
0.76441515 11.61085591 2.09309702
0.72707347 5.78915194 3.40188885
2.54474355 16.66432733 5.74368148
6.50455223 7.79265647 6.11831775
6.50648962 9.71564596 10.17730685
0.75705290 7.80434856 7.51893575
0.76265010 9.78536722 8.80477589
6.50793856 13.61253137 10.28106971
0.76931585 13.72405301 8.92233881
6.51475236 11.75280748 6.09325074
6.47562058 5.78785575 10.21642708
0.75933758 11.78600785 7.51393067
0.72883399 5.80950560 8.83099685
2.66989538 7.77785913 0.68302460
2.67376218 9.75598224 4.81688409
4.58560241 7.77771604 2.09008881
4.59121057 9.70443051 3.44480841
2.71798862 13.67432907 4.69979259
4.64163944 13.63896610 3.34718474
2.68585417 11.60932266 0.71872687
2.64384713 5.80265005 4.79023560
4.60279243 11.62370997 2.10905076
4.55988459 5.79250311 3.40201229
2.67099251 7.78997696 6.11597690
2.67865906 9.71811603 10.18256259
4.58720270 7.79864941 7.51597414
4.59134598 9.77393117 8.80161823
2.66905742 13.59452444 10.30578115
4.57272733 13.66902374 8.92717277
2.67695256 11.75556044 6.09747813
2.64417909 5.78704734 10.21736331
4.59665176 11.76105876 7.50392408
4.55978374 5.80661259 8.83028669
4.57362345 16.69829078 8.04901593
2.73950967 15.02821606 5.64650680
0.85472853 14.93295890 2.29309507
2.55947264 4.50393923 5.86453318
0.64143097 4.48010905 2.34025428
2.77821445 14.90881923 0.50579898
0.99892225 15.17156412 8.16781766
2.55810455 4.48132470 0.44538679
0.64383129 4.52264516 7.74287114
6.54036581 15.04283156 5.70362469
4.70635348 14.94190943 2.29067576
6.38983088 4.51108628 5.86760815
4.47533607 4.48423620 2.33969280
6.60316192 14.92940184 0.48452988
4.55933990 15.05794294 8.05275663
6.39071865 4.48239018 0.44455990
4.47443627 4.51709518 7.74533890
0.09166209 15.02914274 1.63837198
7.15058114 4.42640991 6.51917987
1.40038202 4.39061689 1.68902252
2.01221412 15.03403501 1.14875357
0.24863242 15.77526627 7.94173877
7.14916178 4.39323284 1.09664477
1.40599992 4.43300080 7.09349895
7.22551829 15.74472845 5.64742352
3.93425968 15.04069960 1.64649581
3.31956473 4.41818725 6.51649505
5.23370465 4.39466503 1.68778674
5.84056278 15.04545839 1.13760756
3.31700295 4.39300642 1.09687636
5.23593936 4.43044513 7.09477969
3.40125498 18.38219182 7.02139010
3.46680590 17.32418551 6.96204157
6.11769021 17.09362946 7.81343850
2.77507833 17.20232116 4.25837463
4.28806255 17.22839879 9.53084901
0.94594724 16.92609285 5.96828239
3.43867972 19.84560399 7.00331690
4.41729621 19.39273937 5.59045682
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2354
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098730E+04 (-0.1159951E+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 = 22473.86104002
-Hartree energ DENC = -36656.82329691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78044982
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01208919
eigenvalues EBANDS = -528.18745598
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.73017901 eV
energy without entropy = 2098.71808983 energy(sigma->0) = 2098.72614928
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237717E+04 (-0.2147919E+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 = 22473.86104002
-Hartree energ DENC = -36656.82329691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78044982
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00735639
eigenvalues EBANDS = -2765.89935479
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.98645259 eV
energy without entropy = -138.99380898 energy(sigma->0) = -138.98890472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3248845E+03 (-0.3192950E+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 = 22473.86104002
-Hartree energ DENC = -36656.82329691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78044982
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03240607
eigenvalues EBANDS = -3090.74406512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.87092538 eV
energy without entropy = -463.83851931 energy(sigma->0) = -463.86012336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1312556E+02 (-0.1307694E+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 = 22473.86104002
-Hartree energ DENC = -36656.82329691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78044982
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03134597
eigenvalues EBANDS = -3103.87068958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.99648973 eV
energy without entropy = -476.96514377 energy(sigma->0) = -476.98604108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4665196E+00 (-0.4663019E+00)
number of electron 325.9999843 magnetization
augmentation part 12.3253048 magnetization
Broyden mixing:
rms(total) = 0.43241E+01 rms(broyden)= 0.43211E+01
rms(prec ) = 0.45258E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -36656.82329691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78044982
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03144502
eigenvalues EBANDS = -3104.33711011
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.46300931 eV
energy without entropy = -477.43156430 energy(sigma->0) = -477.45252764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2461723E+02 (-0.1473547E+02)
number of electron 325.9999816 magnetization
augmentation part 7.9006085 magnetization
Broyden mixing:
rms(total) = 0.42130E+01 rms(broyden)= 0.42108E+01
rms(prec ) = 0.46226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5228
0.5228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37047.95490674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.88211124
PAW double counting = 19949.11307037 -19280.61285570
entropy T*S EENTRO = 0.01941278
eigenvalues EBANDS = -2709.03552931
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.84578313 eV
energy without entropy = -452.86519591 energy(sigma->0) = -452.85225406
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1053062E+01 (-0.8312828E+01)
number of electron 325.9999875 magnetization
augmentation part 9.6008487 magnetization
Broyden mixing:
rms(total) = 0.21886E+01 rms(broyden)= 0.21853E+01
rms(prec ) = 0.23241E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7557
1.1564 0.3550
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37082.01932695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47477946
PAW double counting = 23429.37633266 -22759.00072358
entropy T*S EENTRO = -0.02351310
eigenvalues EBANDS = -2676.44930829
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.89884559 eV
energy without entropy = -453.87533249 energy(sigma->0) = -453.89100789
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.6444960E+01 (-0.9941996E+00)
number of electron 325.9999875 magnetization
augmentation part 9.6381733 magnetization
Broyden mixing:
rms(total) = 0.13650E+01 rms(broyden)= 0.13649E+01
rms(prec ) = 0.14984E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1117
0.3952 0.9516 1.9884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37130.73718424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.27867072
PAW double counting = 28973.73478974 -28304.31102178
entropy T*S EENTRO = -0.01455298
eigenvalues EBANDS = -2625.14750171
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.45388603 eV
energy without entropy = -447.43933305 energy(sigma->0) = -447.44903503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.5613690E+00 (-0.1521741E+01)
number of electron 325.9999868 magnetization
augmentation part 8.8301747 magnetization
Broyden mixing:
rms(total) = 0.12018E+01 rms(broyden)= 0.11913E+01
rms(prec ) = 0.12570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8807
1.9665 0.9652 0.3854 0.2058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37157.95522973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55898381
PAW double counting = 34800.73574622 -34132.41030588
entropy T*S EENTRO = 0.01987283
eigenvalues EBANDS = -2602.58449851
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.89251703 eV
energy without entropy = -446.91238986 energy(sigma->0) = -446.89914131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8405614E+00 (-0.3784966E+00)
number of electron 325.9999870 magnetization
augmentation part 8.8235908 magnetization
Broyden mixing:
rms(total) = 0.10661E+01 rms(broyden)= 0.10653E+01
rms(prec ) = 0.11177E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8441
1.9179 0.9650 0.3950 0.4712 0.4712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37159.01435889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54813350
PAW double counting = 34863.09185064 -34194.52717174
entropy T*S EENTRO = 0.03268311
eigenvalues EBANDS = -2600.92600646
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05195563 eV
energy without entropy = -446.08463874 energy(sigma->0) = -446.06285000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.5125066E+00 (-0.3559526E-01)
number of electron 325.9999865 magnetization
augmentation part 8.8572651 magnetization
Broyden mixing:
rms(total) = 0.95208E+00 rms(broyden)= 0.95172E+00
rms(prec ) = 0.10068E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9281
1.6778 1.0952 1.0952 0.9256 0.3953 0.3797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37157.83561954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39543278
PAW double counting = 34545.02063412 -33876.16288751
entropy T*S EENTRO = 0.01877019
eigenvalues EBANDS = -2601.71869331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53944905 eV
energy without entropy = -445.55821924 energy(sigma->0) = -445.54570578
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1378155E+01 (-0.1929695E+00)
number of electron 325.9999869 magnetization
augmentation part 9.3557587 magnetization
Broyden mixing:
rms(total) = 0.48773E+00 rms(broyden)= 0.47845E+00
rms(prec ) = 0.53109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9839
2.2733 1.0389 1.0389 0.8760 0.8760 0.3922 0.3922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37159.25080963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.65288114
PAW double counting = 33498.86595509 -32829.26104261
entropy T*S EENTRO = -0.07856690
eigenvalues EBANDS = -2598.83262554
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16129423 eV
energy without entropy = -444.08272733 energy(sigma->0) = -444.13510527
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.2764209E-01 (-0.1420023E+00)
number of electron 325.9999870 magnetization
augmentation part 9.0131069 magnetization
Broyden mixing:
rms(total) = 0.36894E+00 rms(broyden)= 0.36253E+00
rms(prec ) = 0.40000E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8981
2.3162 1.0647 1.0647 0.7834 0.7834 0.4148 0.4148 0.3428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37164.43239667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94422540
PAW double counting = 34484.92805392 -33815.36711794
entropy T*S EENTRO = -0.02047874
eigenvalues EBANDS = -2594.98413652
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18893633 eV
energy without entropy = -444.16845759 energy(sigma->0) = -444.18211008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.7105508E-01 (-0.8125461E-01)
number of electron 325.9999870 magnetization
augmentation part 9.1975640 magnetization
Broyden mixing:
rms(total) = 0.19490E+00 rms(broyden)= 0.19191E+00
rms(prec ) = 0.20079E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9192
2.3283 1.1617 1.1617 1.0003 0.7421 0.7421 0.4317 0.3862 0.3187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37166.75565575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90386136
PAW double counting = 34423.88712679 -33754.28047613
entropy T*S EENTRO = -0.05383900
eigenvalues EBANDS = -2592.56181275
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11788125 eV
energy without entropy = -444.06404225 energy(sigma->0) = -444.09993491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2248
total energy-change (2. order) :-0.3496203E-01 (-0.6356902E-02)
number of electron 325.9999869 magnetization
augmentation part 9.0807069 magnetization
Broyden mixing:
rms(total) = 0.18619E+00 rms(broyden)= 0.18480E+00
rms(prec ) = 0.20436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0069
2.3306 1.5043 1.5043 0.9159 0.9159 0.8957 0.8957 0.4078 0.4078 0.2907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37168.39120701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03684043
PAW double counting = 34647.79774887 -33978.25619723
entropy T*S EENTRO = -0.02049379
eigenvalues EBANDS = -2591.06244878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15284328 eV
energy without entropy = -444.13234949 energy(sigma->0) = -444.14601202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3442403E-01 (-0.4038482E-01)
number of electron 325.9999870 magnetization
augmentation part 9.3551977 magnetization
Broyden mixing:
rms(total) = 0.46246E+00 rms(broyden)= 0.45837E+00
rms(prec ) = 0.50552E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0090
2.3609 1.5629 1.5629 1.1309 1.1309 0.8371 0.7166 0.7166 0.4030 0.4030
0.2742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37172.95272667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06852865
PAW double counting = 34648.57919748 -33978.96946081
entropy T*S EENTRO = -0.07151701
eigenvalues EBANDS = -2586.58420317
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18726731 eV
energy without entropy = -444.11575030 energy(sigma->0) = -444.16342831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.7415506E-01 (-0.4588777E-01)
number of electron 325.9999869 magnetization
augmentation part 9.1096236 magnetization
Broyden mixing:
rms(total) = 0.11918E+00 rms(broyden)= 0.10977E+00
rms(prec ) = 0.12146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0098
2.4432 1.6153 1.4681 1.4681 0.9663 0.9663 0.7744 0.7744 0.5712 0.4000
0.4000 0.2703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37174.51799310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27567927
PAW double counting = 34811.06139964 -34141.51686931
entropy T*S EENTRO = -0.01929819
eigenvalues EBANDS = -2585.13894478
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.11311225 eV
energy without entropy = -444.09381406 energy(sigma->0) = -444.10667952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.3296248E-01 (-0.1263273E-02)
number of electron 325.9999870 magnetization
augmentation part 9.1112947 magnetization
Broyden mixing:
rms(total) = 0.99031E-01 rms(broyden)= 0.98672E-01
rms(prec ) = 0.10944E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0191
2.4874 1.7249 1.7249 1.5752 0.8278 0.8278 0.9056 0.9056 0.5947 0.5947
0.4035 0.4035 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37175.50699423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29631408
PAW double counting = 34826.65960649 -34157.11291898
entropy T*S EENTRO = -0.02060254
eigenvalues EBANDS = -2584.20439377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14607473 eV
energy without entropy = -444.12547219 energy(sigma->0) = -444.13920722
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.4781434E-02 (-0.3994829E-03)
number of electron 325.9999870 magnetization
augmentation part 9.1183557 magnetization
Broyden mixing:
rms(total) = 0.79159E-01 rms(broyden)= 0.79151E-01
rms(prec ) = 0.88200E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0625
2.7205 2.0581 1.7516 1.2130 1.2130 1.0520 0.7495 0.7495 0.7765 0.7765
0.7377 0.4023 0.4023 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37176.10388033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31749878
PAW double counting = 34824.94156612 -34155.38598651
entropy T*S EENTRO = -0.02311039
eigenvalues EBANDS = -2583.63029518
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14129329 eV
energy without entropy = -444.11818291 energy(sigma->0) = -444.13358983
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.9909724E-03 (-0.1488933E-03)
number of electron 325.9999869 magnetization
augmentation part 9.1280004 magnetization
Broyden mixing:
rms(total) = 0.57421E-01 rms(broyden)= 0.57346E-01
rms(prec ) = 0.63112E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0717
2.5896 2.5896 1.4143 1.4143 1.2328 1.2328 0.7767 0.7767 0.8127 0.8127
0.6732 0.6732 0.4024 0.4024 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37177.79919611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35538518
PAW double counting = 34858.70108140 -34189.15254082
entropy T*S EENTRO = -0.02728570
eigenvalues EBANDS = -2581.96264243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14228427 eV
energy without entropy = -444.11499857 energy(sigma->0) = -444.13318903
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.2500303E-02 (-0.1797619E-03)
number of electron 325.9999869 magnetization
augmentation part 9.1660920 magnetization
Broyden mixing:
rms(total) = 0.28438E-01 rms(broyden)= 0.26985E-01
rms(prec ) = 0.30087E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0871
2.6580 2.3295 2.3295 1.2995 1.2995 0.9573 0.9573 0.8116 0.8116 0.7599
0.7599 0.6712 0.6712 0.4024 0.4024 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37178.24417611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33101339
PAW double counting = 34829.07941585 -34159.52060116
entropy T*S EENTRO = -0.04091058
eigenvalues EBANDS = -2581.49244018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14478457 eV
energy without entropy = -444.10387399 energy(sigma->0) = -444.13114771
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3645932E-02 (-0.8860838E-04)
number of electron 325.9999870 magnetization
augmentation part 9.1680820 magnetization
Broyden mixing:
rms(total) = 0.28522E-01 rms(broyden)= 0.28459E-01
rms(prec ) = 0.31589E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1290
2.8602 2.5394 2.5394 1.2895 1.2895 0.9559 0.9559 1.0005 1.0005 0.7695
0.7695 0.8407 0.6531 0.6531 0.4024 0.4024 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37178.85567410
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34141572
PAW double counting = 34828.40240212 -34158.84752214
entropy T*S EENTRO = -0.04127326
eigenvalues EBANDS = -2580.89069306
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14843050 eV
energy without entropy = -444.10715724 energy(sigma->0) = -444.13467275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5056697E-03 (-0.2963162E-04)
number of electron 325.9999870 magnetization
augmentation part 9.1677988 magnetization
Broyden mixing:
rms(total) = 0.29918E-01 rms(broyden)= 0.29913E-01
rms(prec ) = 0.33188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1335
3.0478 2.7531 2.5443 1.3513 1.3513 1.0342 1.0342 0.9215 0.9215 0.7673
0.7673 0.7206 0.7206 0.6958 0.6958 0.4024 0.4024 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37179.38759842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35109456
PAW double counting = 34830.71884357 -34161.16830275
entropy T*S EENTRO = -0.04149756
eigenvalues EBANDS = -2580.36438978
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14893617 eV
energy without entropy = -444.10743861 energy(sigma->0) = -444.13510365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1395578E-03 (-0.1056088E-04)
number of electron 325.9999870 magnetization
augmentation part 9.1655001 magnetization
Broyden mixing:
rms(total) = 0.24386E-01 rms(broyden)= 0.24381E-01
rms(prec ) = 0.27074E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
3.3408 2.5225 2.5225 1.4301 1.4301 1.1430 1.1430 0.8969 0.8969 0.9107
0.9107 0.7609 0.7609 0.7727 0.6545 0.6545 0.4024 0.4024 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37179.66626901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35339860
PAW double counting = 34830.91607393 -34161.36737727
entropy T*S EENTRO = -0.04062510
eigenvalues EBANDS = -2580.08719111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14907573 eV
energy without entropy = -444.10845063 energy(sigma->0) = -444.13553403
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1728
total energy-change (2. order) :-0.3367937E-03 (-0.6433239E-05)
number of electron 325.9999870 magnetization
augmentation part 9.1607685 magnetization
Broyden mixing:
rms(total) = 0.13670E-01 rms(broyden)= 0.13618E-01
rms(prec ) = 0.15181E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1901
4.2834 2.4510 2.1876 1.5815 1.5815 1.1514 1.1514 1.0173 1.0173 0.8833
0.8833 0.7916 0.7916 0.7879 0.7879 0.6881 0.6881 0.4024 0.4024 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37179.87977097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35790219
PAW double counting = 34833.46474902 -34163.91807667
entropy T*S EENTRO = -0.03886397
eigenvalues EBANDS = -2579.87826635
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14941252 eV
energy without entropy = -444.11054855 energy(sigma->0) = -444.13645787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.5945917E-03 (-0.5163072E-05)
number of electron 325.9999870 magnetization
augmentation part 9.1578091 magnetization
Broyden mixing:
rms(total) = 0.70165E-02 rms(broyden)= 0.69544E-02
rms(prec ) = 0.77887E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2815
5.2024 2.6486 2.3312 2.3312 1.4586 1.4586 1.0700 1.0700 0.9843 0.9843
0.9704 0.8166 0.8166 0.7891 0.7891 0.7596 0.6766 0.6766 0.4024 0.4024
0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37180.08382179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35952687
PAW double counting = 34835.11212846 -34165.56569989
entropy T*S EENTRO = -0.03775294
eigenvalues EBANDS = -2579.67730204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15000711 eV
energy without entropy = -444.11225417 energy(sigma->0) = -444.13742280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1496
total energy-change (2. order) :-0.3920240E-03 (-0.3005859E-05)
number of electron 325.9999869 magnetization
augmentation part 9.1535630 magnetization
Broyden mixing:
rms(total) = 0.30462E-02 rms(broyden)= 0.27930E-02
rms(prec ) = 0.30768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2972
5.8980 2.6321 2.2217 2.2217 1.5497 1.5497 1.0888 1.0888 1.1894 0.8056
0.8056 0.9036 0.9036 0.7864 0.7864 0.8399 0.8399 0.6760 0.6760 0.4024
0.4024 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37180.17456571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35912000
PAW double counting = 34835.75099475 -34166.20535604
entropy T*S EENTRO = -0.03607789
eigenvalues EBANDS = -2579.58742848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15039914 eV
energy without entropy = -444.11432125 energy(sigma->0) = -444.13837318
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1280
total energy-change (2. order) :-0.1313909E-03 (-0.1362199E-05)
number of electron 325.9999869 magnetization
augmentation part 9.1539544 magnetization
Broyden mixing:
rms(total) = 0.19711E-02 rms(broyden)= 0.19654E-02
rms(prec ) = 0.21528E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2863
5.8650 2.4364 2.4364 2.2238 1.6050 1.6050 1.2618 1.0816 1.0816 0.9486
0.9486 0.7997 0.7997 0.9023 0.9023 0.7622 0.7622 0.7477 0.6693 0.6693
0.4024 0.4024 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37180.18686456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35854455
PAW double counting = 34835.90418990 -34166.35823670
entropy T*S EENTRO = -0.03623186
eigenvalues EBANDS = -2579.57484609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15053053 eV
energy without entropy = -444.11429867 energy(sigma->0) = -444.13845324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 920
total energy-change (2. order) :-0.2370277E-04 (-0.2816796E-06)
number of electron 325.9999869 magnetization
augmentation part 9.1536915 magnetization
Broyden mixing:
rms(total) = 0.22510E-02 rms(broyden)= 0.22496E-02
rms(prec ) = 0.24889E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3573
6.5027 2.7527 2.5394 2.0360 2.0360 1.5075 1.5075 1.3958 1.1144 1.1144
0.9932 0.9932 0.8058 0.8058 0.7747 0.7747 0.8706 0.8706 0.7581 0.6727
0.6727 0.4024 0.4024 0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37180.18797688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35849805
PAW double counting = 34836.43074887 -34166.88472131
entropy T*S EENTRO = -0.03615108
eigenvalues EBANDS = -2579.57386611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15055423 eV
energy without entropy = -444.11440315 energy(sigma->0) = -444.13850387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.3322635E-04 (-0.9044368E-06)
number of electron 325.9999869 magnetization
augmentation part 9.1542248 magnetization
Broyden mixing:
rms(total) = 0.90989E-03 rms(broyden)= 0.90130E-03
rms(prec ) = 0.99664E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
6.6668 3.0725 2.5241 2.1057 2.1057 1.6015 1.6015 1.0808 1.0808 1.1858
0.9593 0.9593 0.8052 0.8052 0.9530 0.9530 0.7789 0.7789 0.2721 0.4024
0.4024 0.6723 0.6723 0.7465 0.7291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37180.20392760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35779216
PAW double counting = 34836.16654819 -34166.61998915
entropy T*S EENTRO = -0.03638084
eigenvalues EBANDS = -2579.55754444
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15058746 eV
energy without entropy = -444.11420662 energy(sigma->0) = -444.13846051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1581049E-04 (-0.2377212E-06)
number of electron 325.9999869 magnetization
augmentation part 9.1538957 magnetization
Broyden mixing:
rms(total) = 0.16380E-02 rms(broyden)= 0.16370E-02
rms(prec ) = 0.18105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
7.1094 3.1053 2.6385 2.2813 2.2813 1.6250 1.6250 1.1615 1.1615 1.0712
1.0712 1.0218 1.0218 0.8091 0.8091 0.7765 0.7765 0.2721 0.4024 0.4024
0.9550 0.6728 0.6728 0.7722 0.7722 0.7488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37180.20207506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35736279
PAW double counting = 34836.11506445 -34166.56844606
entropy T*S EENTRO = -0.03624793
eigenvalues EBANDS = -2579.55917568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15060327 eV
energy without entropy = -444.11435534 energy(sigma->0) = -444.13852063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.6971004E-05 (-0.9800564E-07)
number of electron 325.9999869 magnetization
augmentation part 9.1538957 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22473.86104002
-Hartree energ DENC = -37180.20955228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35698340
PAW double counting = 34835.78188889 -34166.23511018
entropy T*S EENTRO = -0.03640129
eigenvalues EBANDS = -2579.55133300
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15061024 eV
energy without entropy = -444.11420895 energy(sigma->0) = -444.13847648
--------------------------------------------------------------------------------------------------------
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 -89.7322 2 -89.7627 3 -89.7312 4 -89.7309 5 -89.8595
6 -89.8743 7 -89.5964 8 -90.0756 9 -89.5933 10 -90.0692
11 -90.3949 12 -89.7015 13 -89.7355 14 -89.7116 15 -89.7893
16 -89.8563 17 -89.8473 18 -89.7086 19 -90.0657 20 -89.7254
21 -90.0773 22 -89.7292 23 -89.7742 24 -89.7318 25 -89.7320
26 -89.9571 27 -89.8621 28 -89.5650 29 -90.0799 30 -89.5943
31 -90.0681 32 -89.7062 33 -89.7348 34 -89.7076 35 -89.7796
36 -89.7936 37 -89.9361 38 -89.7340 39 -90.0657 40 -89.7380
41 -90.0755 42 -90.2787 43 -76.4314 44 -76.6780 45 -76.8633
46 -76.8652 47 -76.6121 48 -76.4342 49 -76.8656 50 -76.8662
51 -76.3792 52 -76.6471 53 -76.8573 54 -76.8630 55 -76.6538
56 -76.4602 57 -76.8650 58 -76.8600 59 -39.8812 60 -40.1693
61 -40.2021 62 -39.8461 63 -40.1690 64 -40.1989 65 -40.1729
66 -40.1679 67 -39.8214 68 -40.1764 69 -40.1994 70 -39.8310
71 -40.2016 72 -40.1683 73 -37.8636 74 -67.9967 75 -80.5965
76 -80.3807 77 -80.3658 78 -80.9043 79 -79.2355 80 -78.7711
E-fermi : -0.7678 XC(G=0): -5.5513 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1264 2.00000
2 -24.9377 2.00000
3 -24.4491 2.00000
4 -24.3581 2.00000
5 -22.8539 2.00000
6 -21.6044 2.00000
7 -21.5613 2.00000
8 -21.4681 2.00000
9 -21.0735 2.00000
10 -21.0726 2.00000
11 -21.0693 2.00000
12 -21.0671 2.00000
13 -20.8947 2.00000
14 -20.8674 2.00000
15 -20.7128 2.00000
16 -20.6686 2.00000
17 -20.6329 2.00000
18 -20.6295 2.00000
19 -20.5719 2.00000
20 -20.5421 2.00000
21 -20.4276 2.00000
22 -20.3131 2.00000
23 -16.1386 2.00000
24 -12.2369 2.00000
25 -11.5616 2.00000
26 -11.2413 2.00000
27 -11.1599 2.00000
28 -10.8248 2.00000
29 -10.8115 2.00000
30 -10.6084 2.00000
31 -10.4958 2.00000
32 -10.3143 2.00000
33 -10.2872 2.00000
34 -10.1950 2.00000
35 -10.1804 2.00000
36 -10.0922 2.00000
37 -10.0716 2.00000
38 -9.9611 2.00000
39 -9.9365 2.00000
40 -9.9186 2.00000
41 -9.5991 2.00000
42 -9.5590 2.00000
43 -9.5231 2.00000
44 -9.5084 2.00000
45 -9.3784 2.00000
46 -9.2410 2.00000
47 -9.1629 2.00000
48 -9.0505 2.00000
49 -8.9584 2.00000
50 -8.7682 2.00000
51 -8.7246 2.00000
52 -8.5916 2.00000
53 -8.5532 2.00000
54 -8.3528 2.00000
55 -8.2222 2.00000
56 -8.0149 2.00000
57 -7.9524 2.00000
58 -7.8416 2.00000
59 -7.6885 2.00000
60 -7.6700 2.00000
61 -7.5637 2.00000
62 -7.5234 2.00000
63 -7.4572 2.00000
64 -7.4514 2.00000
65 -7.0302 2.00000
66 -6.9847 2.00000
67 -6.9498 2.00000
68 -6.8883 2.00000
69 -6.8511 2.00000
70 -6.7973 2.00000
71 -6.7759 2.00000
72 -6.7261 2.00000
73 -6.6704 2.00000
74 -6.6636 2.00000
75 -6.6035 2.00000
76 -6.5343 2.00000
77 -6.3968 2.00000
78 -6.2602 2.00000
79 -6.1811 2.00000
80 -6.1269 2.00000
81 -5.8919 2.00000
82 -5.7435 2.00000
83 -5.6866 2.00000
84 -5.6374 2.00000
85 -5.6110 2.00000
86 -5.5905 2.00000
87 -5.5153 2.00000
88 -5.5096 2.00000
89 -5.4490 2.00000
90 -5.3820 2.00000
91 -5.2755 2.00000
92 -5.2341 2.00000
93 -5.2114 2.00000
94 -5.0817 2.00000
95 -5.0170 2.00000
96 -4.9528 2.00000
97 -4.8925 2.00000
98 -4.8867 2.00000
99 -4.8757 2.00000
100 -4.8132 2.00000
101 -4.7467 2.00000
102 -4.6731 2.00000
103 -4.6480 2.00000
104 -4.5956 2.00000
105 -4.5863 2.00000
106 -4.5722 2.00000
107 -4.5220 2.00000
108 -4.5163 2.00000
109 -4.4548 2.00000
110 -4.4228 2.00000
111 -4.3939 2.00000
112 -4.3658 2.00000
113 -4.3248 2.00000
114 -4.2974 2.00000
115 -4.2820 2.00000
116 -4.2604 2.00000
117 -4.1047 2.00000
118 -4.0757 2.00000
119 -3.9971 2.00000
120 -3.9901 2.00000
121 -3.9496 2.00000
122 -3.9428 2.00000
123 -3.8814 2.00000
124 -3.6411 2.00000
125 -3.6103 2.00000
126 -3.5973 2.00000
127 -3.5777 2.00000
128 -3.4835 2.00000
129 -3.4232 2.00000
130 -3.3819 2.00000
131 -3.3660 2.00000
132 -3.3486 2.00000
133 -3.3358 2.00000
134 -3.3272 2.00000
135 -3.0835 2.00000
136 -3.0543 2.00000
137 -3.0147 2.00000
138 -2.5331 2.00000
139 -2.5121 2.00000
140 -2.4346 2.00000
141 -2.3498 2.00000
142 -2.3229 2.00000
143 -2.2081 2.00000
144 -2.2064 2.00000
145 -2.1955 2.00000
146 -2.1662 2.00000
147 -2.1293 2.00000
148 -2.1198 2.00000
149 -2.1033 2.00000
150 -2.0498 2.00000
151 -1.9931 2.00000
152 -1.9458 2.00000
153 -1.8761 2.00000
154 -1.8421 2.00000
155 -1.8223 2.00000
156 -1.6949 2.00000
157 -1.6525 2.00000
158 -1.6024 2.00000
159 -1.5277 2.00000
160 -1.3319 2.00049
161 -1.0865 2.04671
162 -0.8585 1.68731
163 -0.7207 0.61351
164 -0.5324 -0.07016
165 0.4317 -0.00000
166 0.7453 -0.00000
167 0.7521 -0.00000
168 0.8222 -0.00000
169 0.8280 -0.00000
170 0.8326 -0.00000
171 1.0028 -0.00000
172 1.0287 -0.00000
173 1.0637 -0.00000
174 1.1170 -0.00000
175 1.1747 -0.00000
176 1.3207 -0.00000
177 1.3384 -0.00000
178 1.4867 -0.00000
179 1.6663 -0.00000
180 1.6987 -0.00000
181 1.8093 -0.00000
182 1.8153 -0.00000
183 2.1824 -0.00000
184 2.1903 -0.00000
185 2.2639 -0.00000
186 2.3395 -0.00000
187 2.3532 -0.00000
188 2.3942 -0.00000
189 2.5109 -0.00000
190 2.5615 -0.00000
191 2.5828 -0.00000
192 2.6089 -0.00000
193 2.6337 -0.00000
194 2.6695 -0.00000
195 2.6866 -0.00000
196 2.9248 -0.00000
197 2.9306 -0.00000
198 2.9942 -0.00000
199 3.0956 -0.00000
200 3.2625 -0.00000
201 3.2928 -0.00000
202 3.2992 -0.00000
203 3.3089 -0.00000
204 3.3237 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1251 2.00000
2 -24.9378 2.00000
3 -24.4484 2.00000
4 -24.3576 2.00000
5 -22.8535 2.00000
6 -21.4475 2.00000
7 -21.4451 2.00000
8 -21.4144 2.00000
9 -21.4123 2.00000
10 -21.3036 2.00000
11 -21.2860 2.00000
12 -20.7539 2.00000
13 -20.7516 2.00000
14 -20.7139 2.00000
15 -20.7109 2.00000
16 -20.7048 2.00000
17 -20.6677 2.00000
18 -20.6422 2.00000
19 -20.5433 2.00000
20 -20.4882 2.00000
21 -20.4753 2.00000
22 -20.4090 2.00000
23 -16.1380 2.00000
24 -11.7109 2.00000
25 -11.7013 2.00000
26 -11.0961 2.00000
27 -11.0668 2.00000
28 -10.8614 2.00000
29 -10.8180 2.00000
30 -10.7027 2.00000
31 -10.6908 2.00000
32 -10.6211 2.00000
33 -10.5059 2.00000
34 -10.4413 2.00000
35 -10.3919 2.00000
36 -10.2285 2.00000
37 -10.1812 2.00000
38 -10.1627 2.00000
39 -10.1206 2.00000
40 -9.6292 2.00000
41 -9.6145 2.00000
42 -9.5618 2.00000
43 -9.4844 2.00000
44 -9.4447 2.00000
45 -9.3492 2.00000
46 -9.2856 2.00000
47 -9.2819 2.00000
48 -9.2336 2.00000
49 -9.1756 2.00000
50 -8.6012 2.00000
51 -8.5582 2.00000
52 -8.5317 2.00000
53 -8.3363 2.00000
54 -8.3285 2.00000
55 -8.2536 2.00000
56 -8.1629 2.00000
57 -7.9404 2.00000
58 -7.8319 2.00000
59 -7.6580 2.00000
60 -7.4304 2.00000
61 -7.4223 2.00000
62 -7.3626 2.00000
63 -7.3459 2.00000
64 -7.2460 2.00000
65 -7.2245 2.00000
66 -6.9919 2.00000
67 -6.9056 2.00000
68 -6.7851 2.00000
69 -6.7514 2.00000
70 -6.6774 2.00000
71 -6.5875 2.00000
72 -6.5225 2.00000
73 -6.5072 2.00000
74 -6.3930 2.00000
75 -6.2501 2.00000
76 -5.9761 2.00000
77 -5.9072 2.00000
78 -5.8671 2.00000
79 -5.8290 2.00000
80 -5.7788 2.00000
81 -5.7388 2.00000
82 -5.7043 2.00000
83 -5.6345 2.00000
84 -5.5518 2.00000
85 -5.5253 2.00000
86 -5.4593 2.00000
87 -5.3931 2.00000
88 -5.3436 2.00000
89 -5.3212 2.00000
90 -5.2756 2.00000
91 -5.2645 2.00000
92 -5.2522 2.00000
93 -5.2157 2.00000
94 -5.1629 2.00000
95 -5.1197 2.00000
96 -5.0758 2.00000
97 -5.0324 2.00000
98 -4.8949 2.00000
99 -4.8747 2.00000
100 -4.8544 2.00000
101 -4.8396 2.00000
102 -4.7965 2.00000
103 -4.7807 2.00000
104 -4.7657 2.00000
105 -4.7034 2.00000
106 -4.6751 2.00000
107 -4.5732 2.00000
108 -4.5564 2.00000
109 -4.5150 2.00000
110 -4.4443 2.00000
111 -4.4328 2.00000
112 -4.3997 2.00000
113 -4.3582 2.00000
114 -4.3292 2.00000
115 -4.2213 2.00000
116 -4.2119 2.00000
117 -4.1745 2.00000
118 -4.1352 2.00000
119 -4.0914 2.00000
120 -4.0630 2.00000
121 -3.9529 2.00000
122 -3.9396 2.00000
123 -3.8506 2.00000
124 -3.8201 2.00000
125 -3.7800 2.00000
126 -3.7278 2.00000
127 -3.7128 2.00000
128 -3.6910 2.00000
129 -3.5624 2.00000
130 -3.5188 2.00000
131 -3.3657 2.00000
132 -3.3340 2.00000
133 -3.3114 2.00000
134 -3.2384 2.00000
135 -3.2154 2.00000
136 -3.1473 2.00000
137 -3.1387 2.00000
138 -3.0369 2.00000
139 -2.9765 2.00000
140 -2.9602 2.00000
141 -2.9460 2.00000
142 -2.9028 2.00000
143 -2.7801 2.00000
144 -2.7498 2.00000
145 -2.5781 2.00000
146 -2.5020 2.00000
147 -2.3352 2.00000
148 -2.2162 2.00000
149 -2.2133 2.00000
150 -2.0980 2.00000
151 -2.0920 2.00000
152 -2.0447 2.00000
153 -2.0310 2.00000
154 -1.9246 2.00000
155 -1.9225 2.00000
156 -1.8736 2.00000
157 -1.8056 2.00000
158 -1.8018 2.00000
159 -1.7400 2.00000
160 -1.7291 2.00000
161 -1.6376 2.00000
162 -1.5803 2.00000
163 -1.5462 2.00000
164 -0.7195 0.60470
165 0.4924 -0.00000
166 0.4974 -0.00000
167 0.9633 -0.00000
168 0.9665 -0.00000
169 1.6493 -0.00000
170 1.6810 -0.00000
171 1.7320 -0.00000
172 1.7385 -0.00000
173 1.7530 -0.00000
174 1.7701 -0.00000
175 1.9091 -0.00000
176 1.9149 -0.00000
177 2.1022 -0.00000
178 2.1160 -0.00000
179 2.3146 -0.00000
180 2.3209 -0.00000
181 2.3753 -0.00000
182 2.3910 -0.00000
183 2.4826 -0.00000
184 2.4894 -0.00000
185 2.5017 -0.00000
186 2.5151 -0.00000
187 2.5306 -0.00000
188 2.5356 -0.00000
189 2.7178 -0.00000
190 2.7222 -0.00000
191 2.7523 -0.00000
192 2.7619 -0.00000
193 2.9283 -0.00000
194 2.9517 -0.00000
195 3.4482 -0.00000
196 3.4574 -0.00000
197 3.5355 -0.00000
198 3.5490 -0.00000
199 3.6067 -0.00000
200 3.6172 -0.00000
201 3.6337 -0.00000
202 3.6408 -0.00000
203 3.7386 -0.00000
204 3.7532 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1257 2.00000
2 -24.9371 2.00000
3 -24.4488 2.00000
4 -24.3578 2.00000
5 -22.8536 2.00000
6 -21.5876 2.00000
7 -21.5789 2.00000
8 -21.4678 2.00000
9 -21.0731 2.00000
10 -21.0721 2.00000
11 -21.0696 2.00000
12 -21.0673 2.00000
13 -20.8946 2.00000
14 -20.8673 2.00000
15 -20.7167 2.00000
16 -20.6680 2.00000
17 -20.6263 2.00000
18 -20.6110 2.00000
19 -20.5920 2.00000
20 -20.5435 2.00000
21 -20.4190 2.00000
22 -20.3188 2.00000
23 -16.1385 2.00000
24 -11.9886 2.00000
25 -11.9558 2.00000
26 -11.3487 2.00000
27 -11.3124 2.00000
28 -10.7135 2.00000
29 -10.6585 2.00000
30 -10.3254 2.00000
31 -10.2513 2.00000
32 -10.2186 2.00000
33 -10.2149 2.00000
34 -10.1416 2.00000
35 -10.0769 2.00000
36 -10.0495 2.00000
37 -10.0323 2.00000
38 -10.0036 2.00000
39 -9.9651 2.00000
40 -9.9465 2.00000
41 -9.9270 2.00000
42 -9.6181 2.00000
43 -9.5810 2.00000
44 -9.5441 2.00000
45 -9.5312 2.00000
46 -9.2392 2.00000
47 -9.2156 2.00000
48 -9.1739 2.00000
49 -9.1175 2.00000
50 -8.7410 2.00000
51 -8.6721 2.00000
52 -8.6563 2.00000
53 -8.6294 2.00000
54 -8.2341 2.00000
55 -8.1650 2.00000
56 -8.1543 2.00000
57 -8.1420 2.00000
58 -7.9314 2.00000
59 -7.7500 2.00000
60 -7.6041 2.00000
61 -7.5897 2.00000
62 -7.4457 2.00000
63 -7.3381 2.00000
64 -6.9715 2.00000
65 -6.9567 2.00000
66 -6.8851 2.00000
67 -6.8232 2.00000
68 -6.8016 2.00000
69 -6.7520 2.00000
70 -6.7361 2.00000
71 -6.7262 2.00000
72 -6.7184 2.00000
73 -6.6926 2.00000
74 -6.6427 2.00000
75 -6.6134 2.00000
76 -6.4966 2.00000
77 -6.4673 2.00000
78 -6.2930 2.00000
79 -6.2015 2.00000
80 -6.0904 2.00000
81 -6.0303 2.00000
82 -5.9175 2.00000
83 -5.7738 2.00000
84 -5.6652 2.00000
85 -5.5293 2.00000
86 -5.4841 2.00000
87 -5.4370 2.00000
88 -5.4225 2.00000
89 -5.3371 2.00000
90 -5.3123 2.00000
91 -5.3093 2.00000
92 -5.3055 2.00000
93 -5.2929 2.00000
94 -5.2570 2.00000
95 -5.2462 2.00000
96 -5.1935 2.00000
97 -5.0995 2.00000
98 -5.0098 2.00000
99 -4.9373 2.00000
100 -4.8424 2.00000
101 -4.7951 2.00000
102 -4.7736 2.00000
103 -4.6909 2.00000
104 -4.6823 2.00000
105 -4.6457 2.00000
106 -4.6252 2.00000
107 -4.5204 2.00000
108 -4.4912 2.00000
109 -4.4689 2.00000
110 -4.4574 2.00000
111 -4.4179 2.00000
112 -4.3402 2.00000
113 -4.3324 2.00000
114 -4.3066 2.00000
115 -4.2161 2.00000
116 -4.1864 2.00000
117 -4.1679 2.00000
118 -4.1260 2.00000
119 -4.0862 2.00000
120 -4.0444 2.00000
121 -3.8533 2.00000
122 -3.8101 2.00000
123 -3.5250 2.00000
124 -3.5017 2.00000
125 -3.4714 2.00000
126 -3.4578 2.00000
127 -3.3614 2.00000
128 -3.3327 2.00000
129 -3.3191 2.00000
130 -3.3092 2.00000
131 -3.3042 2.00000
132 -3.2808 2.00000
133 -3.2490 2.00000
134 -3.0603 2.00000
135 -3.0294 2.00000
136 -3.0187 2.00000
137 -2.8494 2.00000
138 -2.8199 2.00000
139 -2.6947 2.00000
140 -2.6420 2.00000
141 -2.5808 2.00000
142 -2.5719 2.00000
143 -2.5396 2.00000
144 -2.5135 2.00000
145 -2.3289 2.00000
146 -2.1543 2.00000
147 -2.1106 2.00000
148 -2.0723 2.00000
149 -2.0622 2.00000
150 -1.9601 2.00000
151 -1.9362 2.00000
152 -1.8751 2.00000
153 -1.8578 2.00000
154 -1.8572 2.00000
155 -1.6312 2.00000
156 -1.5390 2.00000
157 -1.5240 2.00000
158 -1.4727 2.00001
159 -1.4552 2.00001
160 -1.1373 2.02534
161 -1.1276 2.02892
162 -0.9501 2.02665
163 -0.8848 1.82630
164 -0.7195 0.60422
165 0.4706 -0.00000
166 0.5316 -0.00000
167 1.0777 -0.00000
168 1.0885 -0.00000
169 1.1011 -0.00000
170 1.1096 -0.00000
171 1.1826 -0.00000
172 1.1935 -0.00000
173 1.2051 -0.00000
174 1.2164 -0.00000
175 1.2337 -0.00000
176 1.2462 -0.00000
177 1.2865 -0.00000
178 1.3280 -0.00000
179 1.6244 -0.00000
180 1.6382 -0.00000
181 1.7716 -0.00000
182 1.8233 -0.00000
183 1.8694 -0.00000
184 1.9338 -0.00000
185 1.9638 -0.00000
186 1.9925 -0.00000
187 2.0967 -0.00000
188 2.1146 -0.00000
189 2.2082 -0.00000
190 2.2274 -0.00000
191 2.4761 -0.00000
192 2.5892 -0.00000
193 2.5947 -0.00000
194 2.6070 -0.00000
195 2.6368 -0.00000
196 2.6703 -0.00000
197 2.7290 -0.00000
198 2.7707 -0.00000
199 3.0002 -0.00000
200 3.0862 -0.00000
201 3.1946 -0.00000
202 3.2567 -0.00000
203 3.2729 -0.00000
204 3.2804 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.1253 2.00000
2 -24.9382 2.00000
3 -24.4486 2.00000
4 -24.3575 2.00000
5 -22.8537 2.00000
6 -21.4348 2.00000
7 -21.4316 2.00000
8 -21.4288 2.00000
9 -21.4271 2.00000
10 -21.3038 2.00000
11 -21.2862 2.00000
12 -20.7401 2.00000
13 -20.7384 2.00000
14 -20.7265 2.00000
15 -20.7229 2.00000
16 -20.7087 2.00000
17 -20.6680 2.00000
18 -20.6415 2.00000
19 -20.5418 2.00000
20 -20.4887 2.00000
21 -20.4651 2.00000
22 -20.4172 2.00000
23 -16.1380 2.00000
24 -11.4799 2.00000
25 -11.4728 2.00000
26 -11.4562 2.00000
27 -11.4380 2.00000
28 -10.9300 2.00000
29 -10.9189 2.00000
30 -10.8868 2.00000
31 -10.8682 2.00000
32 -10.4413 2.00000
33 -10.3634 2.00000
34 -10.3068 2.00000
35 -10.3026 2.00000
36 -9.9874 2.00000
37 -9.7708 2.00000
38 -9.7491 2.00000
39 -9.7351 2.00000
40 -9.7274 2.00000
41 -9.7229 2.00000
42 -9.6906 2.00000
43 -9.6732 2.00000
44 -9.3994 2.00000
45 -9.3871 2.00000
46 -9.3236 2.00000
47 -9.3090 2.00000
48 -9.2784 2.00000
49 -9.2431 2.00000
50 -9.1515 2.00000
51 -9.1090 2.00000
52 -8.5610 2.00000
53 -8.1613 2.00000
54 -8.1149 2.00000
55 -8.1075 2.00000
56 -8.1016 2.00000
57 -8.0860 2.00000
58 -8.0310 2.00000
59 -7.8029 2.00000
60 -7.6463 2.00000
61 -7.4329 2.00000
62 -7.0363 2.00000
63 -7.0004 2.00000
64 -6.9150 2.00000
65 -6.8912 2.00000
66 -6.8673 2.00000
67 -6.8068 2.00000
68 -6.7631 2.00000
69 -6.7421 2.00000
70 -6.7202 2.00000
71 -6.6647 2.00000
72 -6.6190 2.00000
73 -6.6007 2.00000
74 -6.4076 2.00000
75 -6.3554 2.00000
76 -6.3410 2.00000
77 -6.2476 2.00000
78 -5.9845 2.00000
79 -5.9046 2.00000
80 -5.8517 2.00000
81 -5.7413 2.00000
82 -5.6278 2.00000
83 -5.5963 2.00000
84 -5.5447 2.00000
85 -5.4953 2.00000
86 -5.4734 2.00000
87 -5.4184 2.00000
88 -5.3947 2.00000
89 -5.3400 2.00000
90 -5.2595 2.00000
91 -5.2452 2.00000
92 -5.1748 2.00000
93 -5.1281 2.00000
94 -5.0771 2.00000
95 -5.0673 2.00000
96 -5.0621 2.00000
97 -5.0140 2.00000
98 -4.9979 2.00000
99 -4.9831 2.00000
100 -4.9601 2.00000
101 -4.9010 2.00000
102 -4.8393 2.00000
103 -4.7526 2.00000
104 -4.7285 2.00000
105 -4.6750 2.00000
106 -4.6077 2.00000
107 -4.5410 2.00000
108 -4.5040 2.00000
109 -4.4741 2.00000
110 -4.2862 2.00000
111 -4.2239 2.00000
112 -4.2204 2.00000
113 -4.2197 2.00000
114 -4.2120 2.00000
115 -4.1243 2.00000
116 -4.0456 2.00000
117 -4.0132 2.00000
118 -3.9904 2.00000
119 -3.9475 2.00000
120 -3.9398 2.00000
121 -3.9255 2.00000
122 -3.8956 2.00000
123 -3.8843 2.00000
124 -3.8597 2.00000
125 -3.8287 2.00000
126 -3.8255 2.00000
127 -3.7385 2.00000
128 -3.7304 2.00000
129 -3.6750 2.00000
130 -3.6468 2.00000
131 -3.5197 2.00000
132 -3.5079 2.00000
133 -3.4422 2.00000
134 -3.3985 2.00000
135 -3.3541 2.00000
136 -3.2204 2.00000
137 -3.1608 2.00000
138 -3.1388 2.00000
139 -3.1165 2.00000
140 -3.0161 2.00000
141 -2.8211 2.00000
142 -2.8187 2.00000
143 -2.7611 2.00000
144 -2.7547 2.00000
145 -2.4198 2.00000
146 -2.3888 2.00000
147 -2.3745 2.00000
148 -2.3288 2.00000
149 -2.3067 2.00000
150 -2.3017 2.00000
151 -2.2829 2.00000
152 -2.2563 2.00000
153 -2.2412 2.00000
154 -1.8742 2.00000
155 -1.8287 2.00000
156 -1.7864 2.00000
157 -1.7235 2.00000
158 -1.7094 2.00000
159 -1.6551 2.00000
160 -1.6223 2.00000
161 -1.5868 2.00000
162 -1.5685 2.00000
163 -1.5551 2.00000
164 -0.7197 0.60599
165 1.2564 -0.00000
166 1.2581 -0.00000
167 1.2743 -0.00000
168 1.2750 -0.00000
169 1.3588 -0.00000
170 1.3694 -0.00000
171 1.3893 -0.00000
172 1.3941 -0.00000
173 1.4447 -0.00000
174 1.4576 -0.00000
175 1.5053 -0.00000
176 1.5111 -0.00000
177 1.8746 -0.00000
178 1.8896 -0.00000
179 1.9021 -0.00000
180 1.9087 -0.00000
181 2.2517 -0.00000
182 2.2580 -0.00000
183 2.2738 -0.00000
184 2.2809 -0.00000
185 2.7790 -0.00000
186 2.7898 -0.00000
187 2.8185 -0.00000
188 2.8343 -0.00000
189 2.8907 -0.00000
190 2.9075 -0.00000
191 2.9688 -0.00000
192 3.0126 -0.00000
193 3.2520 -0.00000
194 3.2567 -0.00000
195 3.2632 -0.00000
196 3.2757 -0.00000
197 3.4197 -0.00000
198 3.4547 -0.00000
199 3.4586 -0.00000
200 3.4916 -0.00000
201 3.8712 -0.00000
202 3.8845 -0.00000
203 3.9081 -0.00000
204 3.9227 -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
19.180 26.764 0.001 0.001 0.000 0.003 0.002 0.000
26.764 37.351 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.294 -0.000 -0.000 8.006 -0.001 -0.000
0.001 0.002 -0.000 4.294 -0.000 -0.001 8.007 -0.000
0.000 0.000 -0.000 -0.000 4.294 -0.000 -0.000 8.007
0.003 0.004 8.006 -0.001 -0.000 14.940 -0.001 -0.000
0.002 0.003 -0.001 8.007 -0.000 -0.001 14.940 -0.000
0.000 0.000 -0.000 -0.000 8.007 -0.000 -0.000 14.940
total augmentation occupancy for first ion, spin component: 1
5.541 -2.069 -0.003 0.018 -0.004 0.004 -0.004 0.001
-2.069 0.886 -0.014 -0.027 0.002 0.001 0.005 -0.001
-0.003 -0.014 2.991 0.003 0.007 -0.669 0.003 -0.002
0.018 -0.027 0.003 2.899 0.005 0.003 -0.650 -0.001
-0.004 0.002 0.007 0.005 2.866 -0.002 -0.001 -0.636
0.004 0.001 -0.669 0.003 -0.002 0.158 -0.002 0.001
-0.004 0.005 0.003 -0.650 -0.001 -0.002 0.153 0.000
0.001 -0.001 -0.002 -0.001 -0.636 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 28410.07186-33862.51848 27926.24217 139.62160 -119.49987 -87.56610
Hartree 32847.52577-27576.13858 31909.15983 113.63620 -125.43427 -63.76455
E(xc) -1327.83289 -1329.26047 -1327.34810 0.15295 -0.02684 -0.14285
Local -65510.00045 57162.43529-64059.96091 -267.25407 252.29944 135.43455
n-local 894.21016 907.44464 910.92046 -2.84530 2.75169 1.71923
augment -24.75539 -18.23094 -26.67287 1.59913 -1.61185 4.01332
Kinetic 4561.19532 4554.63121 4503.65036 15.54956 -9.95049 9.43701
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0289619 -17.0806793 -19.4523965 0.4600760 -1.4721886 -0.8693897
in kB -3.8308479 -13.0113303 -14.8180030 0.3504662 -1.1214502 -0.6622639
external PRESSURE = -10.5533937 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
-----------------------------------------------------------------------------------------------
-.328E+00 0.141E+03 0.265E+01 0.304E+00 -.141E+03 -.313E+01 0.278E-01 0.530E+00 0.485E+00 -.648E-05 -.222E-02 -.746E-04
-.123E+00 0.821E+02 -.233E+01 0.114E+00 -.823E+02 0.201E+01 0.111E-01 0.273E+00 0.315E+00 -.611E-05 -.135E-02 0.937E-04
-.241E+00 0.141E+03 -.232E+01 0.212E+00 -.142E+03 0.282E+01 0.315E-01 0.496E+00 -.499E+00 0.176E-05 -.218E-02 -.138E-04
0.343E+00 0.875E+02 -.109E+01 -.357E+00 -.870E+02 0.100E+01 0.197E-01 -.456E+00 0.100E+00 -.154E-06 -.143E-02 -.790E-04
0.319E+01 -.334E+02 0.558E+02 -.225E+01 0.341E+02 -.574E+02 -.922E+00 -.701E+00 0.148E+01 -.687E-04 0.363E-02 0.748E-03
0.110E+02 -.402E+02 -.336E+02 -.112E+02 0.392E+02 0.353E+02 0.108E+00 0.929E+00 -.171E+01 0.276E-04 0.324E-02 -.328E-03
-.936E+00 0.279E+02 0.425E+00 0.948E+00 -.272E+02 -.116E+01 0.831E-02 -.659E+00 0.737E+00 -.237E-05 0.341E-03 -.172E-03
-.289E+01 0.209E+03 0.518E+02 0.290E+01 -.208E+03 -.533E+02 -.289E-02 -.109E+01 0.149E+01 0.126E-05 -.201E-02 -.962E-04
0.211E+01 0.280E+02 -.119E+01 -.198E+01 -.273E+02 0.186E+01 -.144E+00 -.639E+00 -.685E+00 -.202E-04 0.357E-03 0.192E-03
-.291E+01 0.211E+03 -.504E+02 0.292E+01 -.209E+03 0.519E+02 -.297E-02 -.132E+01 -.146E+01 0.617E-05 -.206E-02 -.101E-03
-.862E+01 -.343E+03 0.164E+02 0.128E+02 0.343E+03 -.144E+02 -.449E+01 -.108E+01 -.231E+01 0.136E-02 0.724E-02 0.544E-03
-.411E+00 0.140E+03 0.291E+01 0.386E+00 -.140E+03 -.324E+01 0.250E-01 0.212E+00 0.335E+00 0.178E-06 -.209E-02 -.316E-04
-.454E+00 0.872E+02 0.113E+01 0.457E+00 -.867E+02 -.104E+01 0.654E-02 -.455E+00 -.104E+00 -.104E-04 -.145E-02 0.719E-04
-.254E+00 0.139E+03 -.360E+01 0.242E+00 -.139E+03 0.384E+01 0.168E-01 0.363E+00 -.239E+00 0.491E-05 -.212E-02 0.119E-03
0.203E+00 0.810E+02 0.277E+01 -.212E+00 -.813E+02 -.236E+01 0.914E-02 0.324E+00 -.414E+00 0.414E-05 -.136E-02 -.881E-04
-.466E+01 -.393E+02 0.354E+02 0.445E+01 0.384E+02 -.370E+02 0.244E+00 0.851E+00 0.162E+01 0.326E-04 0.310E-02 0.381E-03
0.159E+02 -.245E+02 -.423E+02 -.159E+02 0.254E+02 0.445E+02 -.689E-01 -.102E+01 -.211E+01 0.171E-04 0.349E-02 -.771E-03
-.346E+00 0.250E+02 0.170E+01 0.498E+00 -.242E+02 -.211E+01 -.149E+00 -.849E+00 0.433E+00 -.142E-04 0.684E-03 -.137E-03
-.289E+01 0.211E+03 0.507E+02 0.290E+01 -.210E+03 -.522E+02 -.537E-02 -.135E+01 0.147E+01 0.374E-05 -.228E-02 0.184E-05
0.192E+01 0.231E+02 -.199E+01 -.205E+01 -.223E+02 0.234E+01 0.132E+00 -.778E+00 -.373E+00 0.108E-04 0.718E-03 0.114E-03
-.288E+01 0.210E+03 -.522E+02 0.289E+01 -.208E+03 0.537E+02 -.637E-02 -.111E+01 -.157E+01 0.549E-05 -.222E-02 0.206E-03
-.673E-01 0.141E+03 0.265E+01 0.605E-01 -.142E+03 -.314E+01 0.251E-02 0.500E+00 0.494E+00 0.407E-05 -.222E-02 -.750E-04
0.195E+00 0.830E+02 -.239E+01 -.189E+00 -.833E+02 0.206E+01 -.104E-01 0.283E+00 0.344E+00 0.862E-05 -.135E-02 0.997E-04
-.272E+00 0.141E+03 -.233E+01 0.238E+00 -.142E+03 0.282E+01 0.311E-01 0.506E+00 -.492E+00 -.298E-05 -.218E-02 -.136E-04
-.234E+00 0.875E+02 -.870E+00 0.266E+00 -.870E+02 0.820E+00 -.386E-01 -.430E+00 0.566E-01 -.664E-05 -.142E-02 -.835E-04
-.130E+01 -.621E+01 0.537E+02 0.154E+01 0.586E+01 -.561E+02 -.265E+00 0.625E+00 0.252E+01 0.389E-04 0.349E-02 0.623E-03
-.796E+01 -.447E+02 -.381E+02 0.770E+01 0.437E+02 0.398E+02 0.326E+00 0.921E+00 -.170E+01 -.771E-05 0.342E-02 -.329E-03
0.535E+00 0.309E+02 -.203E-01 -.622E+00 -.299E+02 -.906E+00 0.840E-01 -.989E+00 0.961E+00 0.131E-04 0.333E-03 -.180E-03
-.278E+01 0.209E+03 0.516E+02 0.278E+01 -.208E+03 -.531E+02 -.164E-02 -.110E+01 0.153E+01 0.782E-05 -.201E-02 -.983E-04
-.123E+01 0.279E+02 -.246E+01 0.130E+01 -.272E+02 0.314E+01 -.409E-01 -.651E+00 -.734E+00 0.127E-04 0.374E-03 0.198E-03
-.283E+01 0.210E+03 -.505E+02 0.283E+01 -.209E+03 0.519E+02 0.177E-02 -.131E+01 -.144E+01 0.119E-05 -.208E-02 -.112E-03
-.142E+00 0.140E+03 0.315E+01 0.118E+00 -.141E+03 -.343E+01 0.271E-01 0.256E+00 0.275E+00 0.208E-05 -.209E-02 -.329E-04
0.420E+00 0.877E+02 0.124E+01 -.406E+00 -.872E+02 -.112E+01 -.210E-01 -.451E+00 -.131E+00 0.962E-05 -.146E-02 0.651E-04
-.209E+00 0.140E+03 -.335E+01 0.189E+00 -.140E+03 0.363E+01 0.168E-01 0.314E+00 -.282E+00 -.536E-05 -.212E-02 0.124E-03
-.253E+00 0.825E+02 0.245E+01 0.262E+00 -.828E+02 -.209E+01 -.110E-01 0.265E+00 -.346E+00 -.147E-05 -.137E-02 -.893E-04
0.121E+02 -.335E+02 0.332E+02 -.123E+02 0.325E+02 -.348E+02 0.209E+00 0.952E+00 0.164E+01 0.282E-04 0.313E-02 0.373E-03
-.569E+01 0.100E+00 -.478E+02 0.569E+01 -.198E+00 0.503E+02 0.373E-01 0.115E+00 -.251E+01 -.421E-04 0.330E-02 -.676E-03
0.135E+01 0.296E+02 0.764E+00 -.133E+01 -.289E+02 -.112E+01 -.284E-01 -.817E+00 0.404E+00 -.552E-05 0.671E-03 -.133E-03
-.287E+01 0.211E+03 0.507E+02 0.288E+01 -.210E+03 -.522E+02 -.258E-02 -.135E+01 0.147E+01 0.439E-05 -.230E-02 0.162E-04
-.231E+01 0.281E+02 0.314E+00 0.224E+01 -.275E+02 0.256E-01 0.536E-01 -.684E+00 -.358E+00 0.359E-06 0.655E-03 0.112E-03
-.282E+01 0.210E+03 -.521E+02 0.283E+01 -.209E+03 0.537E+02 -.619E-02 -.112E+01 -.154E+01 0.579E-06 -.223E-02 0.201E-03
0.114E+02 -.346E+03 -.247E+02 -.149E+02 0.347E+03 0.231E+02 0.364E+01 -.840E+00 0.180E+01 -.505E-03 0.679E-02 -.180E-02
-.229E+02 -.193E+03 0.224E+02 0.276E+02 0.187E+03 -.548E+01 -.475E+01 0.522E+01 -.169E+02 0.379E-03 0.837E-02 0.990E-03
0.101E-01 -.447E+03 -.570E+01 0.221E+02 0.469E+03 0.121E+02 -.221E+02 -.213E+02 -.639E+01 0.121E-03 0.641E-02 0.241E-04
0.259E+02 0.621E+03 0.503E+02 -.496E+02 -.641E+03 -.565E+02 0.237E+02 0.209E+02 0.628E+01 0.896E-04 -.276E-02 0.149E-03
0.262E+02 0.622E+03 -.501E+02 -.501E+02 -.643E+03 0.566E+02 0.239E+02 0.209E+02 -.650E+01 0.809E-04 -.313E-02 -.494E-03
-.328E+01 -.430E+03 0.779E+01 0.264E+02 0.450E+03 -.142E+02 -.231E+02 -.206E+02 0.641E+01 0.101E-03 0.647E-02 0.433E-03
-.176E+02 -.354E+03 -.834E+02 0.516E+02 0.360E+03 0.775E+02 -.345E+02 -.647E+01 0.567E+01 0.194E-03 0.761E-02 -.141E-02
0.263E+02 0.622E+03 0.506E+02 -.502E+02 -.643E+03 -.570E+02 0.239E+02 0.209E+02 0.642E+01 0.651E-04 -.357E-02 -.231E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.564E+02 0.237E+02 0.205E+02 -.592E+01 0.592E-04 -.314E-02 0.540E-03
0.429E+02 -.313E+03 0.467E+02 -.702E+02 0.313E+03 -.251E+02 0.273E+02 -.353E+00 -.216E+02 -.376E-03 0.803E-02 0.993E-03
-.470E+02 -.444E+03 -.241E+02 0.693E+02 0.465E+03 0.300E+02 -.222E+02 -.213E+02 -.595E+01 -.180E-03 0.689E-02 0.104E-03
0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.621E+01 0.807E-04 -.273E-02 0.160E-03
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.649E+01 0.567E-04 -.317E-02 -.482E-03
-.456E+02 -.448E+03 0.580E+01 0.681E+02 0.469E+03 -.122E+02 -.225E+02 -.206E+02 0.640E+01 -.231E-03 0.627E-02 0.371E-03
-.709E+01 -.201E+03 -.108E+02 0.648E+01 0.197E+03 -.693E+01 0.560E+00 0.456E+01 0.177E+02 -.177E-03 0.802E-02 -.152E-02
0.262E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.572E+02 0.238E+02 0.209E+02 0.642E+01 0.799E-04 -.355E-02 -.231E-03
0.261E+02 0.618E+03 -.506E+02 -.498E+02 -.639E+03 0.566E+02 0.237E+02 0.207E+02 -.599E+01 0.617E-04 -.317E-02 0.532E-03
0.400E+02 -.854E+02 0.312E+02 -.451E+02 0.863E+02 -.357E+02 0.510E+01 -.896E+00 0.451E+01 0.838E-04 0.988E-03 0.985E-04
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.823E+00 -.466E+01 0.124E-04 -.495E-03 0.653E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.531E+01 0.864E+00 0.470E+01 0.355E-04 -.574E-03 -.103E-03
0.422E+02 -.858E+02 -.293E+02 -.474E+02 0.869E+02 0.338E+02 0.517E+01 -.111E+01 -.447E+01 0.109E-03 0.101E-02 -.362E-05
0.498E+02 -.114E+03 -.538E+01 -.552E+02 0.119E+03 0.367E+01 0.578E+01 -.500E+01 0.187E+01 0.878E-04 0.123E-02 -.193E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.861E+00 -.470E+01 0.282E-04 -.594E-03 -.477E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.109E+03 -.350E+02 -.528E+01 0.857E+00 0.465E+01 0.239E-04 -.518E-03 0.670E-04
-.330E+02 -.116E+03 0.241E+02 0.384E+02 0.122E+03 -.244E+02 -.543E+01 -.587E+01 0.272E+00 -.150E-03 0.132E-02 0.143E-03
0.377E+02 -.823E+02 0.294E+02 -.428E+02 0.833E+02 -.339E+02 0.515E+01 -.918E+00 0.443E+01 0.103E-03 0.107E-02 0.124E-03
-.413E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.832E+00 -.467E+01 0.196E-04 -.501E-03 0.677E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.864E+00 0.470E+01 0.112E-04 -.575E-03 -.834E-04
0.348E+02 -.855E+02 -.335E+02 -.399E+02 0.865E+02 0.380E+02 0.507E+01 -.103E+01 -.446E+01 0.342E-04 0.102E-02 -.782E-05
-.417E+02 0.109E+03 -.310E+02 0.470E+02 -.110E+03 0.357E+02 -.531E+01 0.855E+00 -.470E+01 0.194E-04 -.597E-03 -.523E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.528E+01 0.836E+00 0.465E+01 0.158E-04 -.520E-03 0.693E-04
0.181E+02 -.129E+03 -.217E+02 -.184E+02 0.135E+03 0.220E+02 0.354E+00 -.576E+01 -.306E+00 0.813E-03 0.350E-02 -.112E-02
0.254E+02 -.470E+03 -.360E+02 -.263E+02 0.470E+03 0.373E+02 0.875E+00 -.350E+00 -.110E+01 0.132E-02 0.126E-01 -.220E-02
-.212E+03 -.754E+03 -.598E+02 0.254E+03 0.768E+03 0.527E+02 -.416E+02 -.139E+02 0.699E+01 -.191E-02 0.103E-01 -.294E-02
-.201E+02 -.753E+03 0.343E+03 0.275E+02 0.771E+03 -.387E+03 -.741E+01 -.175E+02 0.441E+02 0.275E-02 0.111E-01 0.399E-02
0.436E+02 -.785E+03 -.333E+03 -.525E+02 0.802E+03 0.377E+03 0.880E+01 -.168E+02 -.435E+02 -.437E-03 0.906E-02 -.350E-02
0.193E+03 -.742E+03 0.475E+02 -.232E+03 0.753E+03 -.408E+02 0.387E+02 -.116E+02 -.676E+01 0.121E-02 0.990E-02 0.819E-03
0.116E+03 -.846E+03 -.171E+03 -.120E+03 0.860E+03 0.177E+03 0.400E+01 -.134E+02 -.596E+01 0.110E-01 -.181E-02 -.155E-01
-.178E+03 -.741E+03 0.262E+03 0.184E+03 0.741E+03 -.270E+03 -.601E+01 0.371E+00 0.836E+01 -.869E-02 0.839E-02 0.138E-01
-----------------------------------------------------------------------------------------------
-.639E+02 0.137E+02 0.113E+02 -.199E-12 0.568E-12 -.114E-12 0.639E+02 -.137E+02 -.113E+02 0.780E-02 0.976E-01 -.781E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50107 7.77822 0.68258 0.003355 -0.004439 0.007349
6.50462 9.75403 4.81955 0.002280 0.014461 0.000018
0.75356 7.77551 2.09066 0.002616 0.002803 0.001918
0.75537 9.70406 3.44433 0.005851 0.011657 0.013075
6.55731 13.70987 4.73272 0.014738 -0.086250 -0.066359
0.79734 13.61584 3.33547 -0.070644 -0.051181 -0.008052
6.50916 11.61481 0.70455 0.019269 0.017867 0.001750
6.47548 5.80830 4.79203 0.002434 0.005619 -0.011848
0.76442 11.61086 2.09310 -0.014961 0.014019 -0.012532
0.72707 5.78915 3.40189 0.001802 0.002976 0.013813
2.54474 16.66433 5.74368 -0.276541 -0.575037 -0.323348
6.50455 7.79266 6.11832 -0.000442 -0.004389 0.004873
6.50649 9.71565 10.17731 0.009521 0.029948 -0.008401
0.75705 7.80435 7.51894 0.004296 0.013562 0.000989
0.76265 9.78537 8.80478 0.000109 0.016922 -0.005913
6.50794 13.61253 10.28107 0.036151 -0.005108 0.004923
0.76932 13.72405 8.92234 0.013874 -0.151363 0.096073
6.51475 11.75281 6.09325 0.002799 -0.003207 0.022166
6.47562 5.78786 10.21643 -0.000461 -0.000111 -0.015298
0.75934 11.78601 7.51393 0.004733 -0.020380 -0.024467
0.72883 5.80951 8.83100 0.000540 0.008592 0.005977
2.66990 7.77786 0.68302 -0.004563 -0.006369 0.004907
2.67376 9.75598 4.81688 -0.005003 0.012880 0.009646
4.58560 7.77772 2.09009 -0.003060 -0.001798 -0.000265
4.59121 9.70443 3.44481 -0.007448 0.026695 0.006451
2.71799 13.67433 4.69979 -0.025341 0.278625 0.172323
4.64164 13.63897 3.34718 0.065071 -0.037967 -0.012832
2.68585 11.60932 0.71873 -0.002852 -0.024257 0.033718
2.64385 5.80265 4.79024 -0.000961 0.015024 -0.007334
4.60279 11.62371 2.10905 0.028819 0.011600 -0.045437
4.55988 5.79250 3.40201 0.000431 -0.003883 0.016430
2.67099 7.78998 6.11598 0.003061 0.012258 -0.005623
2.67866 9.71812 10.18256 -0.006411 0.002142 -0.012624
4.58720 7.79865 7.51597 -0.003455 -0.001538 -0.004503
4.59135 9.77393 8.80162 -0.002347 -0.013534 0.008624
2.66906 13.59452 10.30578 0.039505 -0.064854 0.014812
4.57273 13.66902 8.92717 0.036069 0.020714 -0.001887
2.67695 11.75556 6.09748 -0.008775 -0.094263 0.045333
2.64418 5.78705 10.21736 0.000587 0.002121 -0.015940
4.59665 11.76106 7.50392 -0.011418 -0.032253 -0.018380
4.55978 5.80661 8.83029 -0.001471 0.004071 0.006569
4.57362 16.69829 8.04902 0.118216 -0.227832 0.211577
2.73951 15.02822 5.64651 -0.100805 0.084732 0.005241
0.85473 14.93296 2.29310 0.019479 0.035381 0.001996
2.55947 4.50394 5.86453 0.002304 0.002662 -0.001643
0.64143 4.48011 2.34025 0.000187 -0.006881 0.001079
2.77821 14.90882 0.50580 0.031091 0.040869 0.007268
0.99892 15.17156 8.16782 -0.535215 0.400004 -0.175685
2.55810 4.48132 0.44539 0.001822 -0.007837 -0.000038
0.64383 4.52265 7.74287 0.003210 -0.006250 0.003110
6.54037 15.04283 5.70362 -0.004449 0.054630 0.052641
4.70635 14.94191 2.29068 0.019092 0.018759 0.016604
6.38983 4.51109 5.86761 0.000218 -0.008712 -0.000553
4.47534 4.48424 2.33969 0.000270 -0.011336 -0.000530
6.60316 14.92940 0.48453 0.021456 0.043987 -0.004467
4.55934 15.05794 8.05276 -0.057284 0.069513 0.000643
6.39072 4.48239 0.44456 -0.001037 -0.009933 0.000320
4.47444 4.51710 7.74534 0.003083 -0.006415 0.002723
0.09166 15.02914 1.63837 -0.023837 -0.012615 -0.002188
7.15058 4.42641 6.51918 0.003545 0.000708 0.002125
1.40038 4.39062 1.68902 0.003093 -0.000359 -0.003312
2.01221 15.03404 1.14875 -0.037825 0.014962 0.036192
0.24863 15.77527 7.94174 0.350767 -0.312509 0.156222
7.14916 4.39323 1.09664 0.003347 -0.000716 0.003135
1.40600 4.43300 7.09350 0.001543 -0.000491 -0.002152
7.22552 15.74473 5.64742 -0.049874 0.011584 -0.040947
3.93426 15.04070 1.64650 -0.024095 0.005921 -0.003820
3.31956 4.41819 6.51650 0.002933 0.003786 0.001535
5.23370 4.39467 1.68779 0.004038 -0.000651 -0.003838
5.84056 15.04546 1.13761 -0.023895 -0.003428 0.005354
3.31700 4.39301 1.09688 0.003599 -0.000999 0.004329
5.23594 4.43045 7.09478 0.003317 -0.000327 -0.002890
3.40125 18.38219 7.02139 -0.005177 0.160731 -0.004907
3.46681 17.32419 6.96204 -0.038648 -0.605444 0.151264
6.11769 17.09363 7.81344 -0.009552 0.011277 -0.089118
2.77508 17.20232 4.25837 0.055983 0.121731 0.080144
4.28806 17.22840 9.53085 -0.013640 -0.032049 0.015520
0.94595 16.92609 5.96828 0.269449 -0.036529 -0.103489
3.43868 19.84560 7.00332 0.246511 0.375514 -0.355716
4.41730 19.39274 5.59046 -0.094980 0.492190 0.145579
-----------------------------------------------------------------------------------
total drift: 0.017350 0.011725 0.018110
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1506102403 eV
energy without entropy= -444.1142089521 energy(sigma->0) = -444.13847648
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.724 0.926 0.061 1.710
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.717
5 0.705 0.924 0.167 1.795
6 0.710 0.926 0.152 1.788
7 0.726 0.935 0.059 1.720
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.722
10 0.706 0.916 0.148 1.771
11 0.628 0.945 0.471 2.044
12 0.725 0.926 0.057 1.709
13 0.723 0.930 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.703
16 0.711 0.924 0.152 1.786
17 0.706 0.925 0.167 1.797
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.913 0.054 1.694
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.923 0.060 1.707
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.918 0.167 1.789
27 0.711 0.923 0.153 1.787
28 0.726 0.941 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.726 0.935 0.058 1.720
31 0.706 0.917 0.149 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.931 0.154 1.796
37 0.704 0.921 0.172 1.796
38 0.725 0.918 0.055 1.699
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.628 0.955 0.484 2.068
43 1.236 2.967 0.005 4.208
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.938 0.009 4.194
48 1.246 2.935 0.010 4.192
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.945 0.010 4.198
52 1.247 2.937 0.009 4.193
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.936 0.009 4.192
56 1.236 2.975 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.144
63 0.144 0.005 0.000 0.150
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 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 0.137 0.005 0.000 0.142
74 0.964 2.273 0.008 3.245
75 1.472 3.753 0.005 5.231
76 1.474 3.749 0.006 5.230
77 1.474 3.751 0.006 5.230
78 1.471 3.753 0.005 5.229
79 1.499 3.577 0.003 5.078
80 1.502 3.550 0.002 5.054
--------------------------------------------------
tot 61.82 110.37 5.00 177.20
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 780.670
User time (sec): 778.767
System time (sec): 1.904
Elapsed time (sec): 780.751
Maximum memory used (kb): 1594736.
Average memory used (kb): N/A
Minor page faults: 177805
Major page faults: 0
Voluntary context switches: 8024