iterations/neb0_image04_iter13_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 10:54:37
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 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 0.857 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 5 2.35 9 2.35 26 2.35
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.338 0.658 0.524- 76 1.59 78 1.62 43 1.67 74 1.72
12 0.849 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.950- 55 1.68 17 2.33 7 2.35 37 2.37
17 0.098 0.539 0.826- 48 1.74 16 2.33 36 2.36 20 2.38
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.692- 15 2.37 18 2.37 17 2.38 38 2.38
21 0.095 0.230 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 2.35 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 2.33 23 2.36 2 2.36 24 2.36
26 0.353 0.539 0.433- 43 1.66 6 2.35 27 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.601 0.459 0.196- 25 2.33 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 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 0.350 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.598 0.540 0.823- 56 1.65 36 2.36 16 2.37 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.602 0.660 0.742- 77 1.59 75 1.60 56 1.64 74 1.71
43 0.351 0.592 0.522- 26 1.66 11 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.120 0.600 0.755- 63 0.93 17 1.74
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.00 21 1.69
51 0.854 0.594 0.527- 66 0.98 5 1.66
52 0.615 0.590 0.210- 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 0.044- 70 1.02 16 1.68
56 0.593 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 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 0.262 0.594 0.106- 47 1.01
63 0.044 0.626 0.725- 48 0.93
64 0.933 0.174 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.00
66 0.945 0.621 0.525- 51 0.98
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.02
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.447 0.740 0.645- 79 1.22
74 0.464 0.687 0.636- 42 1.71 11 1.72
75 0.803 0.675 0.721- 42 1.60
76 0.354 0.680 0.387- 11 1.59
77 0.553 0.681 0.876- 42 1.59
78 0.135 0.668 0.558- 11 1.62
79 0.428 0.786 0.666- 73 1.22
80 0.573 0.745 0.518-
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)
0.848447520 0.307178120 0.062919960
0.848900510 0.385161370 0.444621770
0.098334910 0.307062080 0.192955780
0.098605840 0.383189920 0.317793840
0.856584570 0.541389700 0.436079360
0.103127100 0.537336410 0.306982290
0.848089390 0.458446170 0.065752270
0.844840280 0.229327780 0.442126800
0.099152910 0.458328010 0.192648060
0.094768210 0.228612450 0.313973930
0.338038320 0.658097550 0.523908230
0.848693230 0.307722670 0.564492140
0.849176030 0.383754890 0.939058600
0.098557790 0.308272920 0.693932650
0.099601120 0.386478420 0.812356810
0.849988260 0.536897840 0.949931110
0.098436990 0.538898420 0.825865550
0.850370970 0.464036610 0.561781620
0.844895540 0.228552970 0.942702200
0.099504220 0.464679910 0.691857680
0.094931860 0.229502360 0.814904810
0.348352860 0.307167110 0.063013070
0.349191270 0.384727390 0.444029120
0.598430530 0.307224550 0.192847960
0.599330800 0.383393820 0.317697610
0.353055570 0.539054860 0.433249690
0.606051740 0.538949310 0.309477310
0.351018750 0.458314140 0.066916030
0.344827780 0.229090370 0.442021430
0.600511920 0.459359020 0.195645240
0.594870860 0.228729500 0.313916040
0.348289350 0.307455260 0.564437820
0.349679880 0.383783870 0.939428060
0.598468920 0.307926700 0.693446840
0.599362850 0.385850050 0.812208480
0.350102900 0.536678680 0.951330340
0.598290070 0.540007850 0.822709520
0.350095010 0.463138310 0.562611380
0.344856670 0.228546410 0.942805650
0.600317430 0.464185490 0.691877400
0.594821070 0.229315080 0.814890300
0.602492640 0.660002780 0.742033750
0.351492930 0.592468440 0.521835420
0.112202630 0.589507900 0.211280680
0.333894620 0.177853810 0.541103630
0.083683640 0.176984510 0.215985270
0.361862930 0.588916150 0.046239820
0.120230450 0.600272290 0.755460990
0.333785520 0.177035360 0.041107000
0.083992030 0.178742030 0.714517770
0.853522780 0.594235480 0.526666510
0.615008830 0.589794630 0.209984920
0.833789970 0.178167060 0.541430540
0.583991380 0.177122610 0.215861970
0.862253660 0.589472840 0.043966660
0.592711470 0.595246130 0.742558540
0.833937700 0.177056590 0.041041100
0.583819020 0.178477820 0.714715840
0.012284110 0.593615910 0.151089470
0.932994880 0.174818520 0.601594160
0.182657920 0.173404820 0.155874350
0.262025120 0.593578950 0.106408570
0.044477280 0.625662790 0.724963080
0.932827470 0.173524480 0.101263540
0.183367600 0.175136440 0.654592180
0.945483340 0.621296630 0.524650660
0.513502570 0.593956870 0.150769030
0.432954580 0.174474320 0.601336910
0.682894830 0.173548750 0.155672760
0.762608300 0.593591190 0.104919960
0.432791100 0.173492960 0.101210190
0.683130510 0.175030250 0.654667700
0.447169240 0.739520610 0.645413580
0.463652710 0.686934720 0.636418410
0.802981560 0.675411510 0.721013100
0.353836310 0.679981100 0.386733060
0.552959090 0.680686350 0.876392210
0.135119470 0.667762970 0.557951530
0.427751190 0.786369840 0.666260060
0.572929540 0.745453570 0.518061630
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)
0.84844752 0.30717812 0.06291996
0.84890051 0.38516137 0.44462177
0.09833491 0.30706208 0.19295578
0.09860584 0.38318992 0.31779384
0.85658457 0.54138970 0.43607936
0.10312710 0.53733641 0.30698229
0.84808939 0.45844617 0.06575227
0.84484028 0.22932778 0.44212680
0.09915291 0.45832801 0.19264806
0.09476821 0.22861245 0.31397393
0.33803832 0.65809755 0.52390823
0.84869323 0.30772267 0.56449214
0.84917603 0.38375489 0.93905860
0.09855779 0.30827292 0.69393265
0.09960112 0.38647842 0.81235681
0.84998826 0.53689784 0.94993111
0.09843699 0.53889842 0.82586555
0.85037097 0.46403661 0.56178162
0.84489554 0.22855297 0.94270220
0.09950422 0.46467991 0.69185768
0.09493186 0.22950236 0.81490481
0.34835286 0.30716711 0.06301307
0.34919127 0.38472739 0.44402912
0.59843053 0.30722455 0.19284796
0.59933080 0.38339382 0.31769761
0.35305557 0.53905486 0.43324969
0.60605174 0.53894931 0.30947731
0.35101875 0.45831414 0.06691603
0.34482778 0.22909037 0.44202143
0.60051192 0.45935902 0.19564524
0.59487086 0.22872950 0.31391604
0.34828935 0.30745526 0.56443782
0.34967988 0.38378387 0.93942806
0.59846892 0.30792670 0.69344684
0.59936285 0.38585005 0.81220848
0.35010290 0.53667868 0.95133034
0.59829007 0.54000785 0.82270952
0.35009501 0.46313831 0.56261138
0.34485667 0.22854641 0.94280565
0.60031743 0.46418549 0.69187740
0.59482107 0.22931508 0.81489030
0.60249264 0.66000278 0.74203375
0.35149293 0.59246844 0.52183542
0.11220263 0.58950790 0.21128068
0.33389462 0.17785381 0.54110363
0.08368364 0.17698451 0.21598527
0.36186293 0.58891615 0.04623982
0.12023045 0.60027229 0.75546099
0.33378552 0.17703536 0.04110700
0.08399203 0.17874203 0.71451777
0.85352278 0.59423548 0.52666651
0.61500883 0.58979463 0.20998492
0.83378997 0.17816706 0.54143054
0.58399138 0.17712261 0.21586197
0.86225366 0.58947284 0.04396666
0.59271147 0.59524613 0.74255854
0.83393770 0.17705659 0.04104110
0.58381902 0.17847782 0.71471584
0.01228411 0.59361591 0.15108947
0.93299488 0.17481852 0.60159416
0.18265792 0.17340482 0.15587435
0.26202512 0.59357895 0.10640857
0.04447728 0.62566279 0.72496308
0.93282747 0.17352448 0.10126354
0.18336760 0.17513644 0.65459218
0.94548334 0.62129663 0.52465066
0.51350257 0.59395687 0.15076903
0.43295458 0.17447432 0.60133691
0.68289483 0.17354875 0.15567276
0.76260830 0.59359119 0.10491996
0.43279110 0.17349296 0.10121019
0.68313051 0.17503025 0.65466770
0.44716924 0.73952061 0.64541358
0.46365271 0.68693472 0.63641841
0.80298156 0.67541151 0.72101310
0.35383631 0.67998110 0.38673306
0.55295909 0.68068635 0.87639221
0.13511947 0.66776297 0.55795153
0.42775119 0.78636984 0.66626006
0.57292954 0.74545357 0.51806163
position of ions in cartesian coordinates (Angst):
6.50173819 7.77965450 0.68187997
6.50520950 9.75467389 4.81848172
0.75355025 7.77671565 2.09111196
0.75562641 9.70474455 3.44401447
6.56409322 13.71134382 4.72590540
0.79027328 13.60868939 3.32684689
6.49899380 11.61069939 0.71257445
6.47409555 5.80800122 4.79144308
0.75981866 11.60770685 2.08777711
0.72621827 5.78988463 3.40261711
2.59042145 16.66711017 5.67772970
6.50362109 7.79344588 6.11754809
6.50732084 9.71905310 10.17682220
0.75525820 7.80738163 7.52032855
0.76325334 9.78802976 8.80372196
6.51354504 13.59758208 10.29465042
0.75433250 13.64824916 8.95011969
6.51647778 11.75228399 6.08817348
6.47451901 5.78837823 10.21630884
0.76251079 11.76857634 7.49784156
0.72747234 5.81242267 8.83133530
2.66946280 7.77937566 0.68288902
2.67588762 9.74368282 4.81205902
4.58583299 7.78083040 2.08994348
4.59273185 9.70990856 3.44297160
2.70550014 13.65221120 4.69523954
4.64423509 13.64953801 3.35388607
2.68989178 11.60735557 0.72518642
2.64244976 5.80198853 4.79030116
4.60178289 11.63381841 2.12025833
4.55855489 5.79284906 3.40198974
2.66897612 7.78667341 6.11695941
2.67963189 9.71978705 10.18082614
4.58612718 7.79861319 7.51506370
4.59297746 9.77211554 8.80211447
2.68287353 13.59203159 10.30981424
4.58475664 13.67634681 8.91591697
2.68281307 11.72953347 6.09716580
2.64267115 5.78821209 10.21742996
4.60029250 11.75605456 7.49805527
4.55817334 5.80767958 8.83117805
4.61696135 16.71536241 8.04161268
2.69352547 15.00497421 5.65526612
0.85981997 14.92999498 2.28970366
2.55866786 4.50436116 5.86408073
0.64127610 4.48234510 2.34068853
2.77299182 14.91500820 0.50111295
0.92133796 15.20261607 8.18712717
2.55783182 4.48363293 0.44548725
0.64363933 4.52685640 7.74341485
6.54063042 15.04972661 5.70762190
4.71287417 14.93725676 2.27566117
6.38941592 4.51229459 5.86762353
4.47518434 4.48584265 2.33935229
6.60753602 14.92910704 0.47647813
4.54200727 15.07532254 8.04729996
6.39054799 4.48417061 0.44477307
4.47386353 4.52016496 7.74556138
0.09413436 15.03403526 1.63739587
7.14963306 4.42748880 6.51963233
1.39972591 4.39168515 1.68925086
2.00792470 15.03309920 1.15317734
0.34083384 15.84566095 7.85661339
7.14835019 4.39471569 1.09741931
1.40516426 4.43554051 7.09398565
7.24533338 15.73508271 5.68577561
3.93502154 15.04267048 1.63392318
3.31777424 4.41877152 6.51684444
5.23309137 4.39533035 1.68706618
5.84394366 15.03340920 1.13704489
3.31652148 4.39391740 1.09684114
5.23489741 4.43285112 7.09480408
3.42670260 18.72924687 6.99451477
3.55301708 17.39744611 6.89703178
6.15332799 17.10560698 7.81380643
2.71148303 17.22133733 4.19112672
4.23738080 17.23919864 9.49769024
1.03543401 16.91189853 6.04666580
3.27790014 19.91575984 7.22043350
4.39041636 18.87950620 5.61436858
--------------------------------------------------------------------------------------------------------
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 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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 2360
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088207E+04 (-0.1160614E+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 = 22679.39531382
-Hartree energ DENC = -36867.05590053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52821930
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02616537
eigenvalues EBANDS = -533.77456201
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.20658882 eV
energy without entropy = 2088.18042345 energy(sigma->0) = 2088.19786703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2228530E+04 (-0.2137355E+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 = 22679.39531382
-Hartree energ DENC = -36867.05590053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52821930
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02050903
eigenvalues EBANDS = -2762.25755728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.32308084 eV
energy without entropy = -140.30257182 energy(sigma->0) = -140.31624450
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3245435E+03 (-0.3209646E+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 = 22679.39531382
-Hartree energ DENC = -36867.05590053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52821930
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03133088
eigenvalues EBANDS = -3086.79020328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.86654870 eV
energy without entropy = -464.83521782 energy(sigma->0) = -464.85610507
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1243745E+02 (-0.1238878E+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 = 22679.39531382
-Hartree energ DENC = -36867.05590053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52821930
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03089971
eigenvalues EBANDS = -3099.22807955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.30399380 eV
energy without entropy = -477.27309408 energy(sigma->0) = -477.29369389
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.4740864E+00 (-0.4738368E+00)
number of electron 325.9999935 magnetization
augmentation part 12.2610088 magnetization
Broyden mixing:
rms(total) = 0.42794E+01 rms(broyden)= 0.42762E+01
rms(prec ) = 0.44794E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -36867.05590053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.52821930
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03094232
eigenvalues EBANDS = -3099.70212338
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.77808023 eV
energy without entropy = -477.74713791 energy(sigma->0) = -477.76776613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3023572E+02 (-0.1464982E+02)
number of electron 325.9999856 magnetization
augmentation part 8.4074518 magnetization
Broyden mixing:
rms(total) = 0.36674E+01 rms(broyden)= 0.36648E+01
rms(prec ) = 0.39359E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6126
0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37261.03172146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.25578362
PAW double counting = 19877.17994599 -19208.45473753
entropy T*S EENTRO = -0.01210708
eigenvalues EBANDS = -2695.75671141
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.54235984 eV
energy without entropy = -447.53025277 energy(sigma->0) = -447.53832415
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.5033664E+01 (-0.1511966E+02)
number of electron 325.9999971 magnetization
augmentation part 9.4589127 magnetization
Broyden mixing:
rms(total) = 0.20217E+01 rms(broyden)= 0.20185E+01
rms(prec ) = 0.21440E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7912
1.1615 0.4210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37286.82312261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.07472859
PAW double counting = 24110.41405932 -23440.26959762
entropy T*S EENTRO = -0.02322632
eigenvalues EBANDS = -2676.22605330
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.57602391 eV
energy without entropy = -452.55279759 energy(sigma->0) = -452.56828180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6249587E+01 (-0.9353065E+00)
number of electron 325.9999967 magnetization
augmentation part 9.5219819 magnetization
Broyden mixing:
rms(total) = 0.12713E+01 rms(broyden)= 0.12710E+01
rms(prec ) = 0.13857E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1734
0.4806 0.9595 2.0801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37327.11251069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.43481335
PAW double counting = 29255.12235475 -28585.66333211
entropy T*S EENTRO = 0.01715344
eigenvalues EBANDS = -2633.40210372
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.32643695 eV
energy without entropy = -446.34359039 energy(sigma->0) = -446.33215476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.4763054E+00 (-0.3064717E+01)
number of electron 325.9999870 magnetization
augmentation part 8.2296067 magnetization
Broyden mixing:
rms(total) = 0.19353E+01 rms(broyden)= 0.19282E+01
rms(prec ) = 0.21567E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9335
1.9961 1.0226 0.4147 0.3007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37345.84744660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.39920906
PAW double counting = 34999.38981903 -34331.05281968
entropy T*S EENTRO = 0.03126974
eigenvalues EBANDS = -2619.99996193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.80274236 eV
energy without entropy = -446.83401210 energy(sigma->0) = -446.81316560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2389106E+01 (-0.1589306E+01)
number of electron 325.9999929 magnetization
augmentation part 9.0066312 magnetization
Broyden mixing:
rms(total) = 0.92173E+00 rms(broyden)= 0.91439E+00
rms(prec ) = 0.97460E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
1.9939 1.0202 0.4423 0.2787 0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37351.51232366
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.60663161
PAW double counting = 34834.32952035 -34165.43125069
entropy T*S EENTRO = 0.02028447
eigenvalues EBANDS = -2611.70368611
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41363601 eV
energy without entropy = -444.43392048 energy(sigma->0) = -444.42039750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.4676127E+00 (-0.8557549E-01)
number of electron 325.9999925 magnetization
augmentation part 9.0135597 magnetization
Broyden mixing:
rms(total) = 0.86585E+00 rms(broyden)= 0.86543E+00
rms(prec ) = 0.91958E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7738
1.9836 0.9875 0.4568 0.4568 0.4225 0.3352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37351.56586699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.74144632
PAW double counting = 34843.58679702 -34174.68460340
entropy T*S EENTRO = 0.03152994
eigenvalues EBANDS = -2611.33251422
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.94602331 eV
energy without entropy = -443.97755325 energy(sigma->0) = -443.95653329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.2872180E+00 (-0.8248135E-01)
number of electron 325.9999917 magnetization
augmentation part 8.9098631 magnetization
Broyden mixing:
rms(total) = 0.71733E+00 rms(broyden)= 0.70971E+00
rms(prec ) = 0.76478E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7251
1.9690 0.9497 0.5689 0.5689 0.4891 0.2652 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37354.53495847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.95540073
PAW double counting = 34706.56851764 -34037.62922722
entropy T*S EENTRO = -0.09187080
eigenvalues EBANDS = -2608.20385517
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.65880526 eV
energy without entropy = -443.56693446 energy(sigma->0) = -443.62818166
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) : 0.1833496E+00 (-0.7048035E-01)
number of electron 325.9999924 magnetization
augmentation part 8.9948460 magnetization
Broyden mixing:
rms(total) = 0.43345E+00 rms(broyden)= 0.43196E+00
rms(prec ) = 0.46402E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7980
1.8683 1.0198 1.0198 0.9154 0.4791 0.4791 0.3013 0.3013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37356.97972323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.10397708
PAW double counting = 34624.52799381 -33955.48246101
entropy T*S EENTRO = -0.10267115
eigenvalues EBANDS = -2605.81975923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.47545571 eV
energy without entropy = -443.37278456 energy(sigma->0) = -443.44123199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7136174E-01 (-0.1283286E+00)
number of electron 325.9999920 magnetization
augmentation part 9.0042950 magnetization
Broyden mixing:
rms(total) = 0.62137E+00 rms(broyden)= 0.61752E+00
rms(prec ) = 0.65371E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8483
2.0075 1.0937 1.0937 0.9248 0.9248 0.5067 0.5067 0.2882 0.2882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.93466014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59595047
PAW double counting = 34496.17379738 -33826.83602816
entropy T*S EENTRO = -0.06812641
eigenvalues EBANDS = -2602.61221512
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.40409397 eV
energy without entropy = -443.33596756 energy(sigma->0) = -443.38138516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.6905958E-01 (-0.2539579E+00)
number of electron 325.9999939 magnetization
augmentation part 9.1748693 magnetization
Broyden mixing:
rms(total) = 0.41045E+00 rms(broyden)= 0.39670E+00
rms(prec ) = 0.42268E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8653
2.2486 1.6577 0.7453 0.7453 0.9208 0.7591 0.4980 0.4980 0.2900 0.2900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37361.92799774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.64072982
PAW double counting = 34617.89304782 -33948.44746399
entropy T*S EENTRO = 0.00297336
eigenvalues EBANDS = -2601.77351167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.33503439 eV
energy without entropy = -443.33800774 energy(sigma->0) = -443.33602550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.6943178E-02 (-0.2138003E-01)
number of electron 325.9999941 magnetization
augmentation part 9.2436431 magnetization
Broyden mixing:
rms(total) = 0.19505E+00 rms(broyden)= 0.19336E+00
rms(prec ) = 0.22238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8373
2.2828 1.3677 0.9683 0.9683 0.9236 0.6163 0.6163 0.4468 0.4468 0.2869
0.2869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37362.75057651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79673849
PAW double counting = 34540.43109292 -33870.88791629
entropy T*S EENTRO = -0.07775224
eigenvalues EBANDS = -2601.13075196
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.34197756 eV
energy without entropy = -443.26422533 energy(sigma->0) = -443.31606015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1060337E-01 (-0.3375529E-01)
number of electron 325.9999932 magnetization
augmentation part 9.1322580 magnetization
Broyden mixing:
rms(total) = 0.19670E+00 rms(broyden)= 0.19592E+00
rms(prec ) = 0.20938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8399
2.4088 1.2682 1.2682 0.7205 0.7205 0.8128 0.8128 0.5705 0.5705 0.2876
0.2876 0.3502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37361.58414926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82742983
PAW double counting = 34609.52389526 -33939.99025885
entropy T*S EENTRO = -0.05761837
eigenvalues EBANDS = -2602.34906755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.35258093 eV
energy without entropy = -443.29496256 energy(sigma->0) = -443.33337481
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6906188E-02 (-0.5375288E-02)
number of electron 325.9999937 magnetization
augmentation part 9.1856934 magnetization
Broyden mixing:
rms(total) = 0.29090E+00 rms(broyden)= 0.29029E+00
rms(prec ) = 0.30764E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8878
2.3585 1.6266 1.2602 0.9808 0.9808 0.8846 0.8846 0.5552 0.5552 0.2874
0.2874 0.4648 0.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37362.02893582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84358302
PAW double counting = 34622.24958977 -33952.67769338
entropy T*S EENTRO = -0.03018857
eigenvalues EBANDS = -2601.99303018
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.35948712 eV
energy without entropy = -443.32929855 energy(sigma->0) = -443.34942426
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3714867E-01 (-0.3361623E-02)
number of electron 325.9999936 magnetization
augmentation part 9.1799299 magnetization
Broyden mixing:
rms(total) = 0.74821E-01 rms(broyden)= 0.68051E-01
rms(prec ) = 0.76062E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9037
2.3769 1.8907 1.8907 0.8427 0.8427 0.8469 0.7074 0.7074 0.5404 0.5404
0.2874 0.2874 0.4452 0.4452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37362.78468022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91028863
PAW double counting = 34577.97288864 -33908.39812530
entropy T*S EENTRO = -0.07841476
eigenvalues EBANDS = -2601.22148347
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.32233845 eV
energy without entropy = -443.24392369 energy(sigma->0) = -443.29620020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2885490E-01 (-0.1760275E-02)
number of electron 325.9999933 magnetization
augmentation part 9.1524313 magnetization
Broyden mixing:
rms(total) = 0.71937E-01 rms(broyden)= 0.70468E-01
rms(prec ) = 0.73405E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9225
2.3986 1.5157 1.4085 1.4085 1.1569 0.9138 0.9138 0.7900 0.7900 0.5440
0.5440 0.2874 0.2874 0.4399 0.4399
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37362.48860707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91699247
PAW double counting = 34597.88135437 -33928.30565876
entropy T*S EENTRO = -0.07976133
eigenvalues EBANDS = -2601.55270105
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.35119335 eV
energy without entropy = -443.27143202 energy(sigma->0) = -443.32460624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1350453E-02 (-0.1060107E-02)
number of electron 325.9999935 magnetization
augmentation part 9.1642360 magnetization
Broyden mixing:
rms(total) = 0.64922E-01 rms(broyden)= 0.63782E-01
rms(prec ) = 0.68749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9782
2.4600 1.9655 1.9655 1.6478 1.1259 0.9017 0.9017 0.7574 0.7574 0.5314
0.5314 0.6320 0.2874 0.2874 0.4748 0.4234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37361.87156961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89605166
PAW double counting = 34602.08799298 -33932.50852948
entropy T*S EENTRO = -0.06805218
eigenvalues EBANDS = -2602.16562521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.35254380 eV
energy without entropy = -443.28449162 energy(sigma->0) = -443.32985974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.6581837E-03 (-0.2877159E-03)
number of electron 325.9999934 magnetization
augmentation part 9.1561949 magnetization
Broyden mixing:
rms(total) = 0.40523E-01 rms(broyden)= 0.40462E-01
rms(prec ) = 0.43187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0151
2.4361 2.3371 2.3371 1.4461 1.0727 1.0727 0.8421 0.8421 0.7694 0.7694
0.7846 0.5427 0.5427 0.2874 0.2874 0.4433 0.4433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37361.26150235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89865512
PAW double counting = 34603.84957827 -33934.26973777
entropy T*S EENTRO = -0.07008472
eigenvalues EBANDS = -2602.77729856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.35320198 eV
energy without entropy = -443.28311727 energy(sigma->0) = -443.32984041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3165690E-02 (-0.1781480E-03)
number of electron 325.9999934 magnetization
augmentation part 9.1507795 magnetization
Broyden mixing:
rms(total) = 0.47406E-01 rms(broyden)= 0.47379E-01
rms(prec ) = 0.50356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0097
2.4925 2.4925 1.4904 1.4904 1.4991 0.8878 0.8878 1.0853 1.0853 0.7711
0.7711 0.6808 0.5382 0.5382 0.2874 0.2874 0.4573 0.4324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.67008420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89897976
PAW double counting = 34605.77981630 -33936.19317823
entropy T*S EENTRO = -0.06928706
eigenvalues EBANDS = -2603.37980227
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.35636767 eV
energy without entropy = -443.28708062 energy(sigma->0) = -443.33327199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8372232E-03 (-0.3431893E-03)
number of electron 325.9999934 magnetization
augmentation part 9.1512523 magnetization
Broyden mixing:
rms(total) = 0.24876E-01 rms(broyden)= 0.23896E-01
rms(prec ) = 0.25489E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0065
2.4418 2.4418 1.8583 1.5624 1.5624 0.8995 0.8995 1.0532 0.8663 0.8663
0.7111 0.7111 0.7084 0.5391 0.5391 0.2874 0.2874 0.4549 0.4338
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.92767575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91060429
PAW double counting = 34591.79220393 -33922.20328443
entropy T*S EENTRO = -0.07572473
eigenvalues EBANDS = -2603.13051623
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.35720490 eV
energy without entropy = -443.28148017 energy(sigma->0) = -443.33196332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2359614E-02 (-0.7935794E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1527913 magnetization
Broyden mixing:
rms(total) = 0.21614E-01 rms(broyden)= 0.21565E-01
rms(prec ) = 0.22910E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0608
3.1850 2.3580 1.6910 1.6910 1.4257 1.4257 1.0760 1.0760 0.8833 0.8833
0.7820 0.7820 0.7703 0.5390 0.5390 0.2874 0.2874 0.6447 0.4329 0.4566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.82470656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91143641
PAW double counting = 34586.24935784 -33916.65894884
entropy T*S EENTRO = -0.07614213
eigenvalues EBANDS = -2603.23774926
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.35956451 eV
energy without entropy = -443.28342238 energy(sigma->0) = -443.33418380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.7464080E-03 (-0.7498849E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1520615 magnetization
Broyden mixing:
rms(total) = 0.10536E-01 rms(broyden)= 0.10213E-01
rms(prec ) = 0.11295E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1222
3.7795 2.5303 2.0020 2.0020 1.5521 1.1707 1.1707 1.2556 0.8915 0.8915
0.7525 0.7525 0.7911 0.7911 0.6910 0.5388 0.5388 0.2874 0.2874 0.4560
0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.51876668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90905890
PAW double counting = 34589.42227747 -33919.83560659
entropy T*S EENTRO = -0.07358665
eigenvalues EBANDS = -2603.54087540
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.36031092 eV
energy without entropy = -443.28672427 energy(sigma->0) = -443.33578204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1078462E-02 (-0.5361715E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1532544 magnetization
Broyden mixing:
rms(total) = 0.15552E-01 rms(broyden)= 0.15456E-01
rms(prec ) = 0.16185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1538
4.6480 2.5697 1.9450 1.7957 1.7957 1.1690 1.1690 0.8882 0.8882 1.0351
0.9705 0.9705 0.7667 0.7667 0.7323 0.7323 0.5388 0.5388 0.2874 0.2874
0.4559 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.41388734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90885729
PAW double counting = 34580.52106546 -33910.93829898
entropy T*S EENTRO = -0.07567099
eigenvalues EBANDS = -2603.64064285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.36138938 eV
energy without entropy = -443.28571840 energy(sigma->0) = -443.33616572
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1207345E-03 (-0.2636165E-04)
number of electron 325.9999934 magnetization
augmentation part 9.1575105 magnetization
Broyden mixing:
rms(total) = 0.78415E-02 rms(broyden)= 0.77851E-02
rms(prec ) = 0.82775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1593
4.8601 2.5877 2.1275 1.6915 1.6915 1.3523 1.3523 0.8889 0.8889 1.0561
1.0561 1.0042 0.7625 0.7625 0.6880 0.6757 0.6757 0.5388 0.5388 0.2874
0.2874 0.4560 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.32878490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90735929
PAW double counting = 34578.69620555 -33909.11114229
entropy T*S EENTRO = -0.07524198
eigenvalues EBANDS = -2603.72709382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.36151012 eV
energy without entropy = -443.28626814 energy(sigma->0) = -443.33642946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.2464433E-03 (-0.6771533E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1570491 magnetization
Broyden mixing:
rms(total) = 0.48441E-02 rms(broyden)= 0.48335E-02
rms(prec ) = 0.51519E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1809
5.3746 2.4127 2.4127 1.7281 1.7281 1.3275 1.3275 1.0894 1.0894 0.8842
0.8842 0.8256 0.8256 0.7808 0.7808 0.8247 0.7747 0.7290 0.5388 0.5388
0.2874 0.2874 0.4559 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.28630225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90722203
PAW double counting = 34581.59688884 -33912.01221172
entropy T*S EENTRO = -0.07495407
eigenvalues EBANDS = -2603.76958741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.36175656 eV
energy without entropy = -443.28680249 energy(sigma->0) = -443.33677187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1632
total energy-change (2. order) :-0.1456810E-03 (-0.4078718E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1569202 magnetization
Broyden mixing:
rms(total) = 0.63978E-02 rms(broyden)= 0.63951E-02
rms(prec ) = 0.68201E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2439
6.0132 2.5250 2.5250 1.7316 1.7316 1.7073 1.7073 1.1332 1.1332 0.8920
0.8920 1.0321 0.8322 0.8322 0.7623 0.7623 0.8251 0.8251 0.6945 0.5388
0.5388 0.2874 0.2874 0.4559 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.26833988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90820938
PAW double counting = 34583.80701231 -33914.22419569
entropy T*S EENTRO = -0.07513246
eigenvalues EBANDS = -2603.78664393
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.36190224 eV
energy without entropy = -443.28676978 energy(sigma->0) = -443.33685809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.1083817E-03 (-0.4642490E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1572738 magnetization
Broyden mixing:
rms(total) = 0.22726E-02 rms(broyden)= 0.21230E-02
rms(prec ) = 0.23568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2644
6.5245 2.6353 2.6353 1.7998 1.7998 1.4497 1.4497 1.2675 1.2675 1.1003
1.1003 0.8904 0.8904 0.8134 0.8134 0.7781 0.7781 0.8232 0.8232 0.6919
0.5388 0.5388 0.2874 0.2874 0.4559 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.21786859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90747040
PAW double counting = 34587.50463306 -33917.92222022
entropy T*S EENTRO = -0.07442117
eigenvalues EBANDS = -2603.83679213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.36201062 eV
energy without entropy = -443.28758945 energy(sigma->0) = -443.33720357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.7690905E-04 (-0.1181241E-05)
number of electron 325.9999934 magnetization
augmentation part 9.1565846 magnetization
Broyden mixing:
rms(total) = 0.13116E-02 rms(broyden)= 0.13047E-02
rms(prec ) = 0.14249E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2996
6.9323 2.7779 2.7779 1.8794 1.8794 1.8002 1.5040 1.5040 1.1149 1.1149
0.8911 0.8911 1.0011 1.0011 0.8149 0.8149 0.7680 0.7680 0.8107 0.8107
0.5388 0.5388 0.2874 0.2874 0.6924 0.4559 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.19671415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90787035
PAW double counting = 34588.49240670 -33918.91044742
entropy T*S EENTRO = -0.07457166
eigenvalues EBANDS = -2603.85781938
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.36208753 eV
energy without entropy = -443.28751587 energy(sigma->0) = -443.33723031
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2314729E-04 (-0.3852445E-06)
number of electron 325.9999934 magnetization
augmentation part 9.1562819 magnetization
Broyden mixing:
rms(total) = 0.72014E-03 rms(broyden)= 0.71693E-03
rms(prec ) = 0.76408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3195
7.2002 2.8249 2.5805 2.3218 1.9720 1.9720 1.5637 1.5637 1.1501 1.1501
0.8909 0.8909 1.0142 1.0142 0.7645 0.7645 0.7982 0.7982 0.2874 0.2874
0.5388 0.5388 0.8729 0.8025 0.8025 0.6914 0.4559 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.17159757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90768073
PAW double counting = 34588.65274402 -33919.07040539
entropy T*S EENTRO = -0.07451181
eigenvalues EBANDS = -2603.88320868
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.36211068 eV
energy without entropy = -443.28759887 energy(sigma->0) = -443.33727341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1352435E-04 (-0.5856323E-06)
number of electron 325.9999934 magnetization
augmentation part 9.1562104 magnetization
Broyden mixing:
rms(total) = 0.46204E-03 rms(broyden)= 0.45767E-03
rms(prec ) = 0.47799E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3027
7.2513 3.1340 2.3483 2.3483 1.9066 1.9066 1.6065 1.6065 1.1052 1.1052
0.8909 0.8909 0.9277 0.9277 0.8911 0.8911 0.8091 0.8091 0.7755 0.7755
0.2874 0.2874 0.5388 0.5388 0.8186 0.8186 0.6912 0.4559 0.4332
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.15121194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90726779
PAW double counting = 34588.27329393 -33918.69056623
entropy T*S EENTRO = -0.07446263
eigenvalues EBANDS = -2603.90363314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.36212420 eV
energy without entropy = -443.28766157 energy(sigma->0) = -443.33730332
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 912
total energy-change (2. order) :-0.3250963E-05 (-0.1113700E-06)
number of electron 325.9999934 magnetization
augmentation part 9.1562104 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22679.39531382
-Hartree energ DENC = -37360.14470094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90717597
PAW double counting = 34588.33943611 -33918.75693559
entropy T*S EENTRO = -0.07443835
eigenvalues EBANDS = -2603.90985267
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.36212745 eV
energy without entropy = -443.28768910 energy(sigma->0) = -443.33731467
--------------------------------------------------------------------------------------------------------
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 -89.8722 2 -89.9040 3 -89.8702 4 -89.8774 5 -90.0082
6 -90.0064 7 -89.7313 8 -90.2102 9 -89.7409 10 -90.2021
11 -90.6954 12 -89.8447 13 -89.8858 14 -89.8552 15 -89.9361
16 -89.9902 17 -90.0616 18 -89.8575 19 -90.1980 20 -89.8837
21 -90.2078 22 -89.8708 23 -89.9138 24 -89.8735 25 -89.8710
26 -90.1017 27 -90.0148 28 -89.7168 29 -90.2115 30 -89.7310
31 -90.2053 32 -89.8466 33 -89.8883 34 -89.8509 35 -89.9282
36 -89.9724 37 -90.1302 38 -89.8853 39 -90.1977 40 -89.8938
41 -90.2082 42 -90.5194 43 -76.5886 44 -76.8209 45 -76.9841
46 -76.9882 47 -76.7261 48 -76.0642 49 -76.9880 50 -76.9880
51 -76.4703 52 -76.7922 53 -76.9809 54 -76.9882 55 -76.7664
56 -76.6732 57 -76.9890 58 -76.9823 59 -40.0028 60 -40.2916
61 -40.3242 62 -39.9066 63 -40.7337 64 -40.3211 65 -40.2963
66 -40.2691 67 -39.9167 68 -40.2991 69 -40.3213 70 -39.9009
71 -40.3235 72 -40.2905 73 -36.2974 74 -68.7517 75 -80.7634
76 -80.6306 77 -80.5408 78 -81.0177 79 -77.5290 80 -78.1806
E-fermi : -0.9134 XC(G=0): -5.5451 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3193 2.00000
2 -25.1052 2.00000
3 -24.6798 2.00000
4 -24.5612 2.00000
5 -21.7285 2.00000
6 -21.6853 2.00000
7 -21.5879 2.00000
8 -21.3916 2.00000
9 -21.1981 2.00000
10 -21.1977 2.00000
11 -21.1942 2.00000
12 -21.1915 2.00000
13 -21.0262 2.00000
14 -20.9657 2.00000
15 -20.7585 2.00000
16 -20.7448 2.00000
17 -20.6974 2.00000
18 -20.6847 2.00000
19 -20.5706 2.00000
20 -20.5420 2.00000
21 -20.4315 2.00000
22 -20.2979 2.00000
23 -15.7364 2.00000
24 -12.3923 2.00000
25 -11.7093 2.00000
26 -11.3949 2.00000
27 -11.3156 2.00000
28 -10.9662 2.00000
29 -10.9472 2.00000
30 -10.7586 2.00000
31 -10.6323 2.00000
32 -10.4543 2.00000
33 -10.4431 2.00000
34 -10.3269 2.00000
35 -10.3200 2.00000
36 -10.2175 2.00000
37 -10.2004 2.00000
38 -10.0946 2.00000
39 -10.0609 2.00000
40 -10.0559 2.00000
41 -9.7389 2.00000
42 -9.6897 2.00000
43 -9.6539 2.00000
44 -9.6304 2.00000
45 -9.5046 2.00000
46 -9.3323 2.00000
47 -9.2805 2.00000
48 -9.1790 2.00000
49 -9.0962 2.00000
50 -8.8929 2.00000
51 -8.8544 2.00000
52 -8.7314 2.00000
53 -8.6936 2.00000
54 -8.4888 2.00000
55 -8.3584 2.00000
56 -8.1477 2.00000
57 -8.0931 2.00000
58 -7.9704 2.00000
59 -7.8325 2.00000
60 -7.8127 2.00000
61 -7.6935 2.00000
62 -7.6548 2.00000
63 -7.6059 2.00000
64 -7.5198 2.00000
65 -7.1598 2.00000
66 -7.1092 2.00000
67 -7.0499 2.00000
68 -7.0291 2.00000
69 -6.9581 2.00000
70 -6.9361 2.00000
71 -6.8925 2.00000
72 -6.8678 2.00000
73 -6.8067 2.00000
74 -6.7248 2.00000
75 -6.6753 2.00000
76 -6.5710 2.00000
77 -6.4531 2.00000
78 -6.3465 2.00000
79 -6.3181 2.00000
80 -6.2472 2.00000
81 -5.9850 2.00000
82 -5.8554 2.00000
83 -5.8168 2.00000
84 -5.7536 2.00000
85 -5.7358 2.00000
86 -5.7170 2.00000
87 -5.6471 2.00000
88 -5.6322 2.00000
89 -5.5765 2.00000
90 -5.5336 2.00000
91 -5.3657 2.00000
92 -5.3494 2.00000
93 -5.2290 2.00000
94 -5.1514 2.00000
95 -5.0883 2.00000
96 -5.0166 2.00000
97 -5.0114 2.00000
98 -5.0037 2.00000
99 -4.9583 2.00000
100 -4.8927 2.00000
101 -4.8027 2.00000
102 -4.7703 2.00000
103 -4.7253 2.00000
104 -4.7161 2.00000
105 -4.6689 2.00000
106 -4.6534 2.00000
107 -4.6489 2.00000
108 -4.5697 2.00000
109 -4.5276 2.00000
110 -4.4977 2.00000
111 -4.4721 2.00000
112 -4.4549 2.00000
113 -4.4088 2.00000
114 -4.3696 2.00000
115 -4.3219 2.00000
116 -4.1967 2.00000
117 -4.1699 2.00000
118 -4.1370 2.00000
119 -4.1313 2.00000
120 -4.0793 2.00000
121 -3.9637 2.00000
122 -3.9070 2.00000
123 -3.7656 2.00000
124 -3.7506 2.00000
125 -3.7251 2.00000
126 -3.6828 2.00000
127 -3.6100 2.00000
128 -3.5389 2.00000
129 -3.5095 2.00000
130 -3.4782 2.00000
131 -3.4563 2.00000
132 -3.3294 2.00000
133 -3.3149 2.00000
134 -3.2221 2.00000
135 -3.1617 2.00000
136 -2.7359 2.00000
137 -2.6598 2.00000
138 -2.6393 2.00000
139 -2.5610 2.00000
140 -2.4826 2.00000
141 -2.3592 2.00000
142 -2.3405 2.00000
143 -2.3337 2.00000
144 -2.3226 2.00000
145 -2.2695 2.00000
146 -2.2588 2.00000
147 -2.2558 2.00000
148 -2.1849 2.00000
149 -2.1565 2.00000
150 -2.1242 2.00000
151 -2.1213 2.00000
152 -1.9930 2.00000
153 -1.9772 2.00000
154 -1.9628 2.00000
155 -1.8354 2.00000
156 -1.7619 2.00000
157 -1.6746 2.00000
158 -1.4670 2.00064
159 -1.4664 2.00065
160 -1.2477 2.03960
161 -1.0107 1.72500
162 -0.9881 1.58606
163 -0.9077 0.95177
164 -0.6891 -0.06716
165 0.2761 -0.00000
166 0.6006 -0.00000
167 0.6084 -0.00000
168 0.6747 -0.00000
169 0.6768 -0.00000
170 0.6835 -0.00000
171 0.8512 -0.00000
172 0.8814 -0.00000
173 0.9325 -0.00000
174 0.9633 -0.00000
175 1.0315 -0.00000
176 1.1755 -0.00000
177 1.2003 -0.00000
178 1.3449 -0.00000
179 1.5184 -0.00000
180 1.5624 -0.00000
181 1.6603 -0.00000
182 1.6757 -0.00000
183 2.0451 -0.00000
184 2.0521 -0.00000
185 2.1141 -0.00000
186 2.1875 -0.00000
187 2.2191 -0.00000
188 2.2496 -0.00000
189 2.3737 -0.00000
190 2.4056 -0.00000
191 2.4399 -0.00000
192 2.4571 -0.00000
193 2.4889 -0.00000
194 2.5184 -0.00000
195 2.5222 -0.00000
196 2.7766 -0.00000
197 2.7828 -0.00000
198 2.8560 -0.00000
199 2.9584 -0.00000
200 3.1231 -0.00000
201 3.1510 -0.00000
202 3.1568 -0.00000
203 3.1614 -0.00000
204 3.1762 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3181 2.00000
2 -25.1051 2.00000
3 -24.6792 2.00000
4 -24.5607 2.00000
5 -21.5716 2.00000
6 -21.5696 2.00000
7 -21.5385 2.00000
8 -21.5367 2.00000
9 -21.4266 2.00000
10 -21.4005 2.00000
11 -21.3911 2.00000
12 -20.8791 2.00000
13 -20.8770 2.00000
14 -20.8392 2.00000
15 -20.8363 2.00000
16 -20.7402 2.00000
17 -20.6913 2.00000
18 -20.6085 2.00000
19 -20.5827 2.00000
20 -20.5696 2.00000
21 -20.5278 2.00000
22 -20.3002 2.00000
23 -15.7356 2.00000
24 -11.8631 2.00000
25 -11.8586 2.00000
26 -11.2298 2.00000
27 -11.2218 2.00000
28 -11.0024 2.00000
29 -10.9720 2.00000
30 -10.8531 2.00000
31 -10.8485 2.00000
32 -10.7476 2.00000
33 -10.6585 2.00000
34 -10.5593 2.00000
35 -10.5399 2.00000
36 -10.3674 2.00000
37 -10.3215 2.00000
38 -10.3115 2.00000
39 -10.2710 2.00000
40 -9.7545 2.00000
41 -9.7285 2.00000
42 -9.7005 2.00000
43 -9.5983 2.00000
44 -9.5724 2.00000
45 -9.4439 2.00000
46 -9.4137 2.00000
47 -9.4108 2.00000
48 -9.3382 2.00000
49 -9.2718 2.00000
50 -8.7325 2.00000
51 -8.6923 2.00000
52 -8.6702 2.00000
53 -8.4851 2.00000
54 -8.4783 2.00000
55 -8.3836 2.00000
56 -8.2930 2.00000
57 -8.0733 2.00000
58 -7.9530 2.00000
59 -7.8027 2.00000
60 -7.5612 2.00000
61 -7.5546 2.00000
62 -7.4971 2.00000
63 -7.4459 2.00000
64 -7.3668 2.00000
65 -7.2986 2.00000
66 -7.1546 2.00000
67 -6.9622 2.00000
68 -6.8978 2.00000
69 -6.8606 2.00000
70 -6.8260 2.00000
71 -6.6895 2.00000
72 -6.6566 2.00000
73 -6.4838 2.00000
74 -6.4043 2.00000
75 -6.3770 2.00000
76 -6.0911 2.00000
77 -6.0513 2.00000
78 -5.9974 2.00000
79 -5.9431 2.00000
80 -5.8944 2.00000
81 -5.8643 2.00000
82 -5.8197 2.00000
83 -5.7512 2.00000
84 -5.6841 2.00000
85 -5.6214 2.00000
86 -5.6078 2.00000
87 -5.5263 2.00000
88 -5.4697 2.00000
89 -5.4441 2.00000
90 -5.4095 2.00000
91 -5.3872 2.00000
92 -5.3582 2.00000
93 -5.2880 2.00000
94 -5.2550 2.00000
95 -5.2078 2.00000
96 -5.1366 2.00000
97 -5.0338 2.00000
98 -5.0206 2.00000
99 -4.9965 2.00000
100 -4.9566 2.00000
101 -4.9480 2.00000
102 -4.9208 2.00000
103 -4.8873 2.00000
104 -4.8539 2.00000
105 -4.7799 2.00000
106 -4.7054 2.00000
107 -4.7004 2.00000
108 -4.6037 2.00000
109 -4.5727 2.00000
110 -4.5293 2.00000
111 -4.5216 2.00000
112 -4.4863 2.00000
113 -4.4502 2.00000
114 -4.3607 2.00000
115 -4.3354 2.00000
116 -4.2883 2.00000
117 -4.2494 2.00000
118 -4.1838 2.00000
119 -4.1629 2.00000
120 -4.0455 2.00000
121 -4.0374 2.00000
122 -3.9898 2.00000
123 -3.9286 2.00000
124 -3.9147 2.00000
125 -3.8481 2.00000
126 -3.8051 2.00000
127 -3.7245 2.00000
128 -3.6912 2.00000
129 -3.5862 2.00000
130 -3.4607 2.00000
131 -3.4114 2.00000
132 -3.3826 2.00000
133 -3.3418 2.00000
134 -3.3203 2.00000
135 -3.2754 2.00000
136 -3.2508 2.00000
137 -3.1198 2.00000
138 -3.1094 2.00000
139 -3.0972 2.00000
140 -3.0222 2.00000
141 -2.9201 2.00000
142 -2.8561 2.00000
143 -2.7354 2.00000
144 -2.6865 2.00000
145 -2.6274 2.00000
146 -2.3547 2.00000
147 -2.3507 2.00000
148 -2.2529 2.00000
149 -2.2434 2.00000
150 -2.2003 2.00000
151 -2.1667 2.00000
152 -2.1341 2.00000
153 -2.0718 2.00000
154 -2.0627 2.00000
155 -2.0005 2.00000
156 -1.9476 2.00000
157 -1.9236 2.00000
158 -1.8837 2.00000
159 -1.8542 2.00000
160 -1.7239 2.00000
161 -1.7116 2.00000
162 -1.4641 2.00069
163 -0.9921 1.61217
164 -0.9132 0.99869
165 0.3493 -0.00000
166 0.3563 -0.00000
167 0.8138 -0.00000
168 0.8157 -0.00000
169 1.5206 -0.00000
170 1.5464 -0.00000
171 1.5854 -0.00000
172 1.5940 -0.00000
173 1.6074 -0.00000
174 1.6249 -0.00000
175 1.7659 -0.00000
176 1.7668 -0.00000
177 1.9545 -0.00000
178 1.9709 -0.00000
179 2.1563 -0.00000
180 2.1729 -0.00000
181 2.2242 -0.00000
182 2.2376 -0.00000
183 2.3366 -0.00000
184 2.3422 -0.00000
185 2.3599 -0.00000
186 2.3710 -0.00000
187 2.3747 -0.00000
188 2.3890 -0.00000
189 2.5733 -0.00000
190 2.5833 -0.00000
191 2.6150 -0.00000
192 2.6407 -0.00000
193 2.7909 -0.00000
194 2.8122 -0.00000
195 3.3034 -0.00000
196 3.3067 -0.00000
197 3.3894 -0.00000
198 3.4028 -0.00000
199 3.4592 -0.00000
200 3.4739 -0.00000
201 3.4887 -0.00000
202 3.5084 -0.00000
203 3.5852 -0.00000
204 3.6163 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.3189 2.00000
2 -25.1046 2.00000
3 -24.6793 2.00000
4 -24.5609 2.00000
5 -21.7113 2.00000
6 -21.7034 2.00000
7 -21.5876 2.00000
8 -21.3912 2.00000
9 -21.1977 2.00000
10 -21.1972 2.00000
11 -21.1945 2.00000
12 -21.1917 2.00000
13 -21.0262 2.00000
14 -20.9657 2.00000
15 -20.7488 2.00000
16 -20.7364 2.00000
17 -20.7178 2.00000
18 -20.6824 2.00000
19 -20.5700 2.00000
20 -20.5384 2.00000
21 -20.4303 2.00000
22 -20.3001 2.00000
23 -15.7364 2.00000
24 -12.1408 2.00000
25 -12.1145 2.00000
26 -11.4974 2.00000
27 -11.4582 2.00000
28 -10.8539 2.00000
29 -10.7894 2.00000
30 -10.4571 2.00000
31 -10.3958 2.00000
32 -10.3595 2.00000
33 -10.3543 2.00000
34 -10.2852 2.00000
35 -10.1952 2.00000
36 -10.1882 2.00000
37 -10.1761 2.00000
38 -10.1581 2.00000
39 -10.1220 2.00000
40 -10.0714 2.00000
41 -10.0627 2.00000
42 -9.7584 2.00000
43 -9.7132 2.00000
44 -9.6760 2.00000
45 -9.6481 2.00000
46 -9.3594 2.00000
47 -9.3347 2.00000
48 -9.3007 2.00000
49 -9.1994 2.00000
50 -8.8658 2.00000
51 -8.8080 2.00000
52 -8.7975 2.00000
53 -8.7679 2.00000
54 -8.3825 2.00000
55 -8.2897 2.00000
56 -8.2836 2.00000
57 -8.2703 2.00000
58 -8.0500 2.00000
59 -7.8758 2.00000
60 -7.7433 2.00000
61 -7.7335 2.00000
62 -7.5415 2.00000
63 -7.4838 2.00000
64 -7.1297 2.00000
65 -7.0618 2.00000
66 -6.9828 2.00000
67 -6.9572 2.00000
68 -6.8969 2.00000
69 -6.8735 2.00000
70 -6.8667 2.00000
71 -6.8607 2.00000
72 -6.8391 2.00000
73 -6.7886 2.00000
74 -6.7577 2.00000
75 -6.6493 2.00000
76 -6.5934 2.00000
77 -6.5571 2.00000
78 -6.3669 2.00000
79 -6.2892 2.00000
80 -6.2154 2.00000
81 -6.1608 2.00000
82 -6.0386 2.00000
83 -5.8776 2.00000
84 -5.7896 2.00000
85 -5.6708 2.00000
86 -5.6058 2.00000
87 -5.5715 2.00000
88 -5.5630 2.00000
89 -5.4684 2.00000
90 -5.4425 2.00000
91 -5.4373 2.00000
92 -5.4276 2.00000
93 -5.4199 2.00000
94 -5.3797 2.00000
95 -5.3448 2.00000
96 -5.2388 2.00000
97 -5.1393 2.00000
98 -5.1011 2.00000
99 -4.9882 2.00000
100 -4.9303 2.00000
101 -4.8988 2.00000
102 -4.8120 2.00000
103 -4.8065 2.00000
104 -4.7526 2.00000
105 -4.6944 2.00000
106 -4.6583 2.00000
107 -4.6309 2.00000
108 -4.6025 2.00000
109 -4.5807 2.00000
110 -4.5037 2.00000
111 -4.4741 2.00000
112 -4.4553 2.00000
113 -4.3634 2.00000
114 -4.3227 2.00000
115 -4.2890 2.00000
116 -4.2537 2.00000
117 -4.2256 2.00000
118 -4.2000 2.00000
119 -3.9737 2.00000
120 -3.9418 2.00000
121 -3.7684 2.00000
122 -3.6748 2.00000
123 -3.6390 2.00000
124 -3.6135 2.00000
125 -3.5713 2.00000
126 -3.4821 2.00000
127 -3.4551 2.00000
128 -3.4432 2.00000
129 -3.4410 2.00000
130 -3.4066 2.00000
131 -3.3486 2.00000
132 -3.3324 2.00000
133 -3.1644 2.00000
134 -3.1268 2.00000
135 -3.0014 2.00000
136 -2.9780 2.00000
137 -2.8251 2.00000
138 -2.8045 2.00000
139 -2.7196 2.00000
140 -2.7130 2.00000
141 -2.6799 2.00000
142 -2.6625 2.00000
143 -2.6460 2.00000
144 -2.3039 2.00000
145 -2.2623 2.00000
146 -2.2117 2.00000
147 -2.1921 2.00000
148 -2.1496 2.00000
149 -2.1091 2.00000
150 -2.0830 2.00000
151 -2.0198 2.00000
152 -1.9998 2.00000
153 -1.9669 2.00000
154 -1.6835 2.00000
155 -1.6732 2.00000
156 -1.6230 2.00001
157 -1.5936 2.00002
158 -1.4653 2.00067
159 -1.2770 2.02750
160 -1.2664 2.03163
161 -1.1097 2.04626
162 -1.0579 1.93508
163 -0.9886 1.58946
164 -0.9037 0.91816
165 0.3254 -0.00000
166 0.3829 -0.00000
167 0.9322 -0.00000
168 0.9370 -0.00000
169 0.9574 -0.00000
170 0.9673 -0.00000
171 1.0312 -0.00000
172 1.0462 -0.00000
173 1.0587 -0.00000
174 1.0725 -0.00000
175 1.0855 -0.00000
176 1.1010 -0.00000
177 1.1363 -0.00000
178 1.1743 -0.00000
179 1.4813 -0.00000
180 1.4977 -0.00000
181 1.6181 -0.00000
182 1.6793 -0.00000
183 1.7277 -0.00000
184 1.7852 -0.00000
185 1.8229 -0.00000
186 1.8479 -0.00000
187 1.9420 -0.00000
188 1.9682 -0.00000
189 2.0622 -0.00000
190 2.0914 -0.00000
191 2.3374 -0.00000
192 2.4429 -0.00000
193 2.4527 -0.00000
194 2.4583 -0.00000
195 2.5129 -0.00000
196 2.5278 -0.00000
197 2.5804 -0.00000
198 2.6416 -0.00000
199 2.8563 -0.00000
200 2.9316 -0.00000
201 3.0425 -0.00000
202 3.1101 -0.00000
203 3.1284 -0.00000
204 3.1580 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.3182 2.00000
2 -25.1055 2.00000
3 -24.6795 2.00000
4 -24.5607 2.00000
5 -21.5587 2.00000
6 -21.5555 2.00000
7 -21.5534 2.00000
8 -21.5517 2.00000
9 -21.4269 2.00000
10 -21.4007 2.00000
11 -21.3910 2.00000
12 -20.8651 2.00000
13 -20.8637 2.00000
14 -20.8520 2.00000
15 -20.8484 2.00000
16 -20.7442 2.00000
17 -20.6908 2.00000
18 -20.6078 2.00000
19 -20.5735 2.00000
20 -20.5702 2.00000
21 -20.5336 2.00000
22 -20.3009 2.00000
23 -15.7356 2.00000
24 -11.6296 2.00000
25 -11.6254 2.00000
26 -11.6080 2.00000
27 -11.6009 2.00000
28 -11.0640 2.00000
29 -11.0478 2.00000
30 -11.0427 2.00000
31 -11.0212 2.00000
32 -10.5671 2.00000
33 -10.4788 2.00000
34 -10.4653 2.00000
35 -10.4413 2.00000
36 -10.1233 2.00000
37 -9.9032 2.00000
38 -9.8890 2.00000
39 -9.8764 2.00000
40 -9.8686 2.00000
41 -9.8631 2.00000
42 -9.8343 2.00000
43 -9.8274 2.00000
44 -9.5212 2.00000
45 -9.4869 2.00000
46 -9.4502 2.00000
47 -9.4384 2.00000
48 -9.4150 2.00000
49 -9.3581 2.00000
50 -9.2588 2.00000
51 -9.2065 2.00000
52 -8.6924 2.00000
53 -8.2860 2.00000
54 -8.2439 2.00000
55 -8.2393 2.00000
56 -8.2346 2.00000
57 -8.2221 2.00000
58 -8.1665 2.00000
59 -7.9069 2.00000
60 -7.7758 2.00000
61 -7.5739 2.00000
62 -7.2063 2.00000
63 -7.0697 2.00000
64 -7.0524 2.00000
65 -6.9972 2.00000
66 -6.9524 2.00000
67 -6.9303 2.00000
68 -6.8916 2.00000
69 -6.8699 2.00000
70 -6.8156 2.00000
71 -6.7786 2.00000
72 -6.7421 2.00000
73 -6.5667 2.00000
74 -6.5211 2.00000
75 -6.4861 2.00000
76 -6.4678 2.00000
77 -6.3266 2.00000
78 -6.1085 2.00000
79 -6.0301 2.00000
80 -5.9219 2.00000
81 -5.8653 2.00000
82 -5.7559 2.00000
83 -5.7285 2.00000
84 -5.6685 2.00000
85 -5.6286 2.00000
86 -5.6130 2.00000
87 -5.5372 2.00000
88 -5.5266 2.00000
89 -5.4582 2.00000
90 -5.3813 2.00000
91 -5.3114 2.00000
92 -5.2469 2.00000
93 -5.2062 2.00000
94 -5.1950 2.00000
95 -5.1822 2.00000
96 -5.1403 2.00000
97 -5.1265 2.00000
98 -5.1098 2.00000
99 -5.0926 2.00000
100 -5.0292 2.00000
101 -4.9738 2.00000
102 -4.8925 2.00000
103 -4.8059 2.00000
104 -4.7960 2.00000
105 -4.7098 2.00000
106 -4.6927 2.00000
107 -4.6305 2.00000
108 -4.5074 2.00000
109 -4.3958 2.00000
110 -4.3524 2.00000
111 -4.3508 2.00000
112 -4.3460 2.00000
113 -4.3245 2.00000
114 -4.2602 2.00000
115 -4.1920 2.00000
116 -4.1783 2.00000
117 -4.1083 2.00000
118 -4.0858 2.00000
119 -4.0825 2.00000
120 -4.0622 2.00000
121 -4.0282 2.00000
122 -4.0148 2.00000
123 -4.0067 2.00000
124 -3.9425 2.00000
125 -3.9191 2.00000
126 -3.8648 2.00000
127 -3.8229 2.00000
128 -3.7664 2.00000
129 -3.7176 2.00000
130 -3.6670 2.00000
131 -3.6117 2.00000
132 -3.5465 2.00000
133 -3.4344 2.00000
134 -3.3302 2.00000
135 -3.3091 2.00000
136 -3.2795 2.00000
137 -3.2560 2.00000
138 -3.2253 2.00000
139 -2.9628 2.00000
140 -2.9494 2.00000
141 -2.9074 2.00000
142 -2.8960 2.00000
143 -2.7358 2.00000
144 -2.5529 2.00000
145 -2.4967 2.00000
146 -2.4733 2.00000
147 -2.4549 2.00000
148 -2.4366 2.00000
149 -2.4275 2.00000
150 -2.4141 2.00000
151 -2.3832 2.00000
152 -2.1396 2.00000
153 -2.0219 2.00000
154 -1.9488 2.00000
155 -1.9140 2.00000
156 -1.8534 2.00000
157 -1.8421 2.00000
158 -1.7684 2.00000
159 -1.7563 2.00000
160 -1.7207 2.00000
161 -1.7124 2.00000
162 -1.4645 2.00069
163 -0.9916 1.60941
164 -0.9126 0.99299
165 1.1201 -0.00000
166 1.1227 -0.00000
167 1.1353 -0.00000
168 1.1387 -0.00000
169 1.2021 -0.00000
170 1.2209 -0.00000
171 1.2286 -0.00000
172 1.2359 -0.00000
173 1.2945 -0.00000
174 1.3077 -0.00000
175 1.3587 -0.00000
176 1.3600 -0.00000
177 1.7424 -0.00000
178 1.7482 -0.00000
179 1.7646 -0.00000
180 1.7742 -0.00000
181 2.1104 -0.00000
182 2.1144 -0.00000
183 2.1299 -0.00000
184 2.1398 -0.00000
185 2.6359 -0.00000
186 2.6480 -0.00000
187 2.6812 -0.00000
188 2.6898 -0.00000
189 2.7367 -0.00000
190 2.7589 -0.00000
191 2.8385 -0.00000
192 2.8996 -0.00000
193 3.0958 -0.00000
194 3.1048 -0.00000
195 3.1105 -0.00000
196 3.1278 -0.00000
197 3.2880 -0.00000
198 3.3082 -0.00000
199 3.3151 -0.00000
200 3.3466 -0.00000
201 3.7301 -0.00000
202 3.7345 -0.00000
203 3.7660 -0.00000
204 3.7843 -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
19.197 26.787 0.001 0.001 0.000 0.003 0.002 0.000
26.787 37.384 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.296 -0.000 -0.000 8.011 -0.001 -0.000
0.001 0.002 -0.000 4.296 -0.000 -0.001 8.011 -0.000
0.000 0.000 -0.000 -0.000 4.296 -0.000 -0.000 8.011
0.003 0.004 8.011 -0.001 -0.000 14.949 -0.001 -0.000
0.002 0.003 -0.001 8.011 -0.000 -0.001 14.949 -0.000
0.000 0.000 -0.000 -0.000 8.011 -0.000 -0.000 14.949
total augmentation occupancy for first ion, spin component: 1
5.535 -2.065 -0.003 0.020 -0.004 0.004 -0.005 0.001
-2.065 0.884 -0.016 -0.028 0.002 0.001 0.006 -0.001
-0.003 -0.016 2.987 0.006 0.007 -0.668 0.003 -0.002
0.020 -0.028 0.006 2.897 0.006 0.003 -0.649 -0.002
-0.004 0.002 0.007 0.006 2.862 -0.002 -0.001 -0.635
0.004 0.001 -0.668 0.003 -0.002 0.158 -0.001 0.001
-0.005 0.006 0.003 -0.649 -0.001 -0.001 0.153 0.000
0.001 -0.001 -0.002 -0.002 -0.635 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 28640.28674-34106.01069 28145.05367 106.70157 -63.36798 -62.71677
Hartree 33057.35537-27799.60092 32102.39530 75.54086 -55.47145 -42.67038
E(xc) -1327.43403 -1328.52300 -1326.69320 0.10870 -0.02966 -0.12851
Local -65953.63372 57641.04955-64478.17714 -189.01421 111.90562 97.82941
n-local 895.19981 909.87175 909.54322 -0.04454 0.06670 1.90753
augment -23.44492 -21.37781 -24.10545 0.19977 0.76174 1.89953
Kinetic 4565.40129 4534.62681 4507.95480 4.46639 6.83801 1.91742
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -1.7128015 -25.4076699 -19.4721390 -2.0414663 0.7029874 -1.9617555
in kB -1.3047389 -19.3544753 -14.8330420 -1.5551016 0.5355057 -1.4943813
external PRESSURE = -11.8307521 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
-----------------------------------------------------------------------------------------------
-.275E+00 0.142E+03 0.271E+01 0.249E+00 -.142E+03 -.319E+01 0.251E-01 0.567E+00 0.478E+00 -.437E-06 -.307E-03 -.594E-04
-.105E-01 0.830E+02 -.231E+01 -.898E-03 -.832E+02 0.202E+01 0.124E-01 0.225E+00 0.292E+00 -.547E-05 -.131E-03 -.790E-04
-.222E+00 0.142E+03 -.220E+01 0.189E+00 -.143E+03 0.272E+01 0.328E-01 0.486E+00 -.517E+00 -.640E-06 -.287E-03 0.153E-04
0.330E+00 0.881E+02 -.107E+01 -.362E+00 -.877E+02 0.958E+00 0.292E-01 -.416E+00 0.113E+00 0.500E-05 -.151E-03 0.913E-04
0.338E+01 -.356E+02 0.543E+02 -.245E+01 0.360E+02 -.559E+02 -.956E+00 -.315E+00 0.187E+01 -.957E-04 0.149E-02 0.746E-03
0.116E+02 -.397E+02 -.334E+02 -.117E+02 0.387E+02 0.351E+02 0.162E+00 0.103E+01 -.176E+01 0.475E-04 0.105E-02 -.386E-04
-.387E+00 0.291E+02 0.333E+00 0.388E+00 -.283E+02 -.111E+01 0.617E-03 -.838E+00 0.793E+00 -.417E-05 -.115E-04 0.635E-04
-.281E+01 0.210E+03 0.519E+02 0.282E+01 -.209E+03 -.534E+02 -.366E-02 -.105E+01 0.148E+01 0.532E-05 -.150E-03 -.124E-03
0.177E+01 0.288E+02 -.834E+00 -.167E+01 -.281E+02 0.157E+01 -.998E-01 -.707E+00 -.736E+00 0.941E-05 0.411E-04 0.419E-04
-.283E+01 0.211E+03 -.505E+02 0.284E+01 -.210E+03 0.519E+02 -.659E-02 -.127E+01 -.144E+01 0.182E-04 -.226E-03 -.885E-04
-.257E+02 -.334E+03 0.251E+02 0.270E+02 0.334E+03 -.237E+02 -.116E+01 -.695E+00 -.103E+01 0.131E-02 0.235E-02 0.182E-02
-.359E+00 0.141E+03 0.292E+01 0.331E+00 -.141E+03 -.327E+01 0.312E-01 0.224E+00 0.351E+00 -.320E-05 -.191E-03 -.414E-04
-.436E+00 0.878E+02 0.122E+01 0.389E+00 -.874E+02 -.111E+01 0.467E-01 -.448E+00 -.109E+00 -.517E-05 -.204E-03 -.798E-04
-.170E+00 0.140E+03 -.362E+01 0.151E+00 -.140E+03 0.390E+01 0.216E-01 0.369E+00 -.273E+00 0.181E-05 -.215E-03 0.786E-04
0.149E+00 0.818E+02 0.217E+01 -.156E+00 -.821E+02 -.187E+01 0.517E-03 0.242E+00 -.278E+00 0.857E-05 -.174E-03 0.727E-04
-.227E+01 -.382E+02 0.355E+02 0.241E+01 0.371E+02 -.370E+02 -.300E+00 0.106E+01 0.152E+01 0.372E-05 0.109E-02 0.280E-03
0.816E+01 -.311E+02 -.319E+02 -.868E+01 0.303E+02 0.349E+02 0.687E+00 0.306E+01 -.412E+01 0.279E-04 0.104E-02 -.638E-03
0.132E+00 0.244E+02 0.154E+01 -.301E-02 -.237E+02 -.197E+01 -.146E+00 -.742E+00 0.431E+00 -.269E-04 0.361E-03 -.196E-04
-.281E+01 0.212E+03 0.508E+02 0.282E+01 -.211E+03 -.522E+02 -.693E-02 -.131E+01 0.146E+01 0.180E-04 -.337E-03 0.302E-04
0.137E+01 0.227E+02 -.115E+01 -.152E+01 -.222E+02 0.159E+01 0.135E+00 -.625E+00 -.471E+00 0.236E-04 0.304E-03 -.887E-04
-.283E+01 0.210E+03 -.524E+02 0.283E+01 -.209E+03 0.539E+02 0.397E-02 -.107E+01 -.154E+01 0.158E-04 -.275E-03 0.190E-03
-.131E+00 0.142E+03 0.269E+01 0.123E+00 -.142E+03 -.318E+01 0.912E-02 0.543E+00 0.491E+00 -.114E-05 -.305E-03 -.619E-04
0.146E+00 0.844E+02 -.192E+01 -.115E+00 -.846E+02 0.166E+01 -.412E-01 0.255E+00 0.268E+00 0.334E-05 -.115E-03 -.763E-04
-.297E+00 0.142E+03 -.230E+01 0.267E+00 -.142E+03 0.279E+01 0.319E-01 0.505E+00 -.481E+00 0.391E-06 -.282E-03 0.175E-04
-.358E+00 0.882E+02 -.736E+00 0.379E+00 -.877E+02 0.657E+00 -.208E-01 -.506E+00 0.941E-01 -.638E-05 -.144E-03 0.887E-04
-.372E+01 -.547E+01 0.526E+02 0.389E+01 0.519E+01 -.549E+02 -.126E+00 0.610E+00 0.258E+01 0.663E-04 0.142E-02 0.697E-03
-.735E+01 -.476E+02 -.394E+02 0.715E+01 0.464E+02 0.410E+02 0.198E+00 0.109E+01 -.172E+01 -.196E-04 0.119E-02 -.185E-04
0.241E+00 0.313E+02 0.298E+00 -.307E+00 -.303E+02 -.124E+01 0.644E-01 -.101E+01 0.954E+00 0.119E-04 -.111E-04 0.672E-04
-.286E+01 0.210E+03 0.518E+02 0.284E+01 -.209E+03 -.533E+02 0.165E-01 -.107E+01 0.148E+01 0.264E-06 -.242E-03 -.596E-04
-.797E+00 0.276E+02 -.254E+01 0.935E+00 -.270E+02 0.324E+01 -.125E+00 -.672E+00 -.744E+00 -.159E-04 0.627E-04 0.479E-04
-.279E+01 0.211E+03 -.505E+02 0.279E+01 -.210E+03 0.520E+02 -.424E-02 -.125E+01 -.145E+01 0.130E-04 -.207E-03 -.729E-04
-.154E+00 0.142E+03 0.288E+01 0.135E+00 -.142E+03 -.323E+01 0.238E-01 0.243E+00 0.341E+00 0.563E-06 -.192E-03 -.379E-04
0.302E+00 0.880E+02 0.124E+01 -.259E+00 -.876E+02 -.111E+01 -.454E-01 -.400E+00 -.120E+00 0.257E-05 -.195E-03 -.777E-04
-.260E+00 0.141E+03 -.337E+01 0.246E+00 -.141E+03 0.367E+01 0.149E-01 0.337E+00 -.302E+00 -.168E-06 -.212E-03 0.747E-04
-.168E+00 0.828E+02 0.231E+01 0.198E+00 -.831E+02 -.195E+01 -.295E-01 0.319E+00 -.365E+00 -.532E-05 -.168E-03 0.713E-04
0.106E+02 -.340E+02 0.353E+02 -.107E+02 0.329E+02 -.367E+02 0.767E-01 0.116E+01 0.132E+01 0.703E-04 0.119E-02 0.300E-03
-.625E+01 -.181E+01 -.462E+02 0.622E+01 0.150E+01 0.489E+02 -.123E-01 0.376E+00 -.262E+01 -.766E-04 0.130E-02 -.760E-03
0.717E+00 0.295E+02 0.118E+00 -.678E+00 -.289E+02 -.497E+00 -.398E-01 -.564E+00 0.386E+00 0.131E-04 0.378E-03 -.279E-04
-.283E+01 0.212E+03 0.507E+02 0.283E+01 -.211E+03 -.522E+02 -.368E-02 -.132E+01 0.146E+01 0.768E-05 -.410E-03 0.723E-04
-.207E+01 0.271E+02 -.361E+00 0.200E+01 -.266E+02 0.628E+00 0.659E-01 -.546E+00 -.241E+00 -.135E-04 0.335E-03 -.961E-04
-.282E+01 0.211E+03 -.523E+02 0.283E+01 -.209E+03 0.539E+02 0.230E-02 -.107E+01 -.151E+01 -.794E-05 -.338E-03 0.140E-03
0.891E+01 -.344E+03 -.266E+02 -.114E+02 0.344E+03 0.255E+02 0.243E+01 -.512E+00 0.953E+00 -.130E-02 0.217E-02 -.237E-02
-.197E+02 -.188E+03 0.173E+02 0.211E+02 0.183E+03 0.141E+01 -.125E+01 0.569E+01 -.190E+02 0.527E-03 0.388E-02 0.151E-02
0.108E+01 -.446E+03 -.597E+01 0.211E+02 0.467E+03 0.124E+02 -.222E+02 -.212E+02 -.645E+01 0.176E-03 0.192E-02 0.190E-03
0.259E+02 0.622E+03 0.502E+02 -.495E+02 -.643E+03 -.565E+02 0.236E+02 0.210E+02 0.628E+01 0.890E-04 -.200E-03 0.664E-04
0.262E+02 0.624E+03 -.500E+02 -.501E+02 -.645E+03 0.565E+02 0.239E+02 0.210E+02 -.648E+01 0.170E-03 -.799E-03 -.548E-03
-.325E+01 -.431E+03 0.101E+02 0.256E+02 0.452E+03 -.167E+02 -.223E+02 -.213E+02 0.665E+01 0.342E-03 0.229E-02 0.281E-03
-.190E+02 -.339E+03 -.100E+03 0.515E+02 0.335E+03 0.104E+03 -.304E+02 -.478E+00 -.160E+01 0.300E-03 0.305E-02 -.154E-02
0.263E+02 0.624E+03 0.505E+02 -.502E+02 -.645E+03 -.568E+02 0.239E+02 0.210E+02 0.639E+01 0.107E-03 -.108E-02 0.146E-03
0.260E+02 0.619E+03 -.504E+02 -.497E+02 -.639E+03 0.563E+02 0.237E+02 0.206E+02 -.590E+01 0.152E-03 -.305E-03 0.311E-03
0.420E+02 -.312E+03 0.507E+02 -.702E+02 0.313E+03 -.304E+02 0.283E+02 -.622E+00 -.204E+02 -.502E-03 0.316E-02 0.103E-02
-.464E+02 -.442E+03 -.237E+02 0.685E+02 0.462E+03 0.291E+02 -.222E+02 -.208E+02 -.537E+01 -.879E-04 0.230E-02 0.206E-03
0.259E+02 0.621E+03 0.501E+02 -.495E+02 -.642E+03 -.563E+02 0.236E+02 0.210E+02 0.619E+01 0.910E-04 -.985E-04 0.569E-04
0.261E+02 0.623E+03 -.499E+02 -.500E+02 -.644E+03 0.564E+02 0.238E+02 0.210E+02 -.646E+01 0.148E-03 -.814E-03 -.546E-03
-.442E+02 -.450E+03 0.663E+01 0.664E+02 0.471E+03 -.133E+02 -.222E+02 -.216E+02 0.671E+01 -.604E-04 0.201E-02 0.289E-03
-.926E+00 -.202E+03 -.132E+02 -.148E+01 0.197E+03 -.429E+01 0.244E+01 0.460E+01 0.175E+02 -.639E-03 0.420E-02 -.188E-02
0.261E+02 0.624E+03 0.506E+02 -.499E+02 -.645E+03 -.571E+02 0.238E+02 0.210E+02 0.641E+01 0.156E-03 -.100E-02 0.163E-03
0.260E+02 0.620E+03 -.504E+02 -.497E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.595E+01 0.555E-04 -.392E-03 0.295E-03
0.404E+02 -.862E+02 0.309E+02 -.454E+02 0.872E+02 -.354E+02 0.509E+01 -.950E+00 0.447E+01 0.363E-04 0.235E-03 0.622E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.827E+00 -.467E+01 0.560E-04 -.400E-04 0.670E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.531E+01 0.875E+00 0.471E+01 0.114E-03 -.188E-03 -.144E-03
0.410E+02 -.850E+02 -.288E+02 -.460E+02 0.861E+02 0.332E+02 0.504E+01 -.105E+01 -.442E+01 0.241E-03 0.249E-03 -.119E-03
0.457E+02 -.125E+03 0.417E+01 -.537E+02 0.133E+03 -.842E+01 0.587E+01 -.702E+01 0.354E+01 0.333E-04 0.458E-03 -.243E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.865E+00 -.471E+01 0.106E-03 -.197E-03 0.559E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.872E+00 0.465E+01 0.854E-04 -.543E-04 -.182E-04
-.356E+02 -.115E+03 0.218E+02 0.411E+02 0.121E+03 -.219E+02 -.557E+01 -.572E+01 -.234E-02 -.225E-03 0.290E-03 0.142E-03
0.372E+02 -.826E+02 0.290E+02 -.423E+02 0.836E+02 -.333E+02 0.509E+01 -.952E+00 0.433E+01 0.389E-04 0.296E-03 0.599E-04
-.413E+02 0.109E+03 -.310E+02 0.466E+02 -.110E+03 0.357E+02 -.528E+01 0.835E+00 -.468E+01 0.315E-05 -.435E-04 0.270E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.873E+00 0.471E+01 0.110E-03 -.190E-03 -.141E-03
0.340E+02 -.843E+02 -.330E+02 -.389E+02 0.853E+02 0.374E+02 0.494E+01 -.938E+00 -.440E+01 0.118E-03 0.259E-03 -.818E-04
-.417E+02 0.110E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.531E+01 0.868E+00 -.470E+01 0.444E-04 -.200E-03 0.546E-05
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.528E+01 0.843E+00 0.466E+01 0.143E-05 -.519E-04 0.445E-04
0.154E+02 -.933E+02 -.183E+02 -.157E+02 0.945E+02 0.186E+02 -.143E+00 0.411E+00 0.347E+00 0.419E-03 -.404E-03 -.501E-03
0.257E+02 -.468E+03 -.407E+02 -.292E+02 0.477E+03 0.433E+02 0.319E+01 -.964E+01 -.306E+01 0.169E-02 0.284E-02 -.185E-02
-.211E+03 -.755E+03 -.704E+02 0.254E+03 0.769E+03 0.633E+02 -.431E+02 -.143E+02 0.707E+01 -.214E-02 0.257E-02 -.225E-02
0.448E+01 -.752E+03 0.350E+03 -.180E+00 0.772E+03 -.395E+03 -.417E+01 -.197E+02 0.451E+02 0.153E-02 0.268E-02 0.351E-02
0.500E+02 -.780E+03 -.334E+03 -.620E+02 0.798E+03 0.378E+03 0.121E+02 -.174E+02 -.436E+02 -.508E-03 0.182E-02 -.381E-02
0.198E+03 -.738E+03 0.317E+02 -.237E+03 0.750E+03 -.211E+02 0.391E+02 -.112E+02 -.107E+02 0.137E-02 0.284E-02 0.981E-03
0.863E+02 -.851E+03 -.127E+03 -.884E+02 0.875E+03 0.130E+03 0.198E+01 -.258E+02 -.294E+01 0.136E-02 -.232E-02 -.163E-02
-.177E+03 -.813E+03 0.245E+03 0.181E+03 0.818E+03 -.249E+03 -.304E+01 -.610E+01 0.331E+01 -.126E-02 -.124E-02 0.292E-02
-----------------------------------------------------------------------------------------------
-.851E+02 0.276E+02 0.253E+02 0.114E-12 -.114E-11 -.853E-13 0.851E+02 -.277E+02 -.252E+02 0.435E-02 0.380E-01 -.279E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50174 7.77965 0.68188 -0.000080 0.001056 -0.002938
6.50521 9.75467 4.81848 0.001007 -0.007508 -0.000597
0.75355 7.77672 2.09111 -0.000697 -0.004338 0.002764
0.75563 9.70474 3.44401 -0.003041 -0.002372 0.000894
6.56409 13.71134 4.72591 -0.021336 0.176567 0.179588
0.79027 13.60869 3.32685 0.009376 -0.022321 -0.016325
6.49899 11.61070 0.71257 0.001570 -0.030304 0.018627
6.47410 5.80800 4.79144 0.005860 0.008486 -0.001227
0.75982 11.60771 2.08778 -0.000573 0.003298 -0.004065
0.72622 5.78988 3.40262 0.003509 0.004753 0.002026
2.59042 16.66711 5.67773 0.134739 -0.180910 0.428401
6.50362 7.79345 6.11755 0.003442 -0.004617 0.000315
6.50732 9.71905 10.17682 -0.000894 0.002555 0.001881
0.75526 7.80738 7.52033 0.001953 -0.010117 0.002524
0.76325 9.78803 8.80372 -0.007104 -0.039600 0.019474
6.51355 13.59758 10.29465 -0.164836 0.029275 0.001073
0.75433 13.64825 8.95012 0.162521 2.282155 -1.064327
6.51648 11.75228 6.08817 -0.017185 0.006401 -0.001962
6.47452 5.78838 10.21631 0.003986 0.005748 -0.007309
0.76251 11.76858 7.49784 -0.016519 -0.060435 -0.036263
0.72747 5.81242 8.83134 0.005624 0.001942 0.003766
2.66946 7.77938 0.68289 0.000535 -0.002808 -0.005455
2.67589 9.74368 4.81206 -0.009878 0.005767 0.005332
4.58583 7.78083 2.08994 0.001106 -0.002553 0.007333
4.59273 9.70991 3.44297 0.000845 -0.011012 0.014031
2.70550 13.65221 4.69524 0.045837 0.331591 0.191932
4.64424 13.64954 3.35389 0.001168 -0.034451 -0.065488
2.68989 11.60736 0.72519 -0.001593 -0.008105 0.009889
2.64245 5.80199 4.79030 0.003976 0.008570 -0.001030
4.60178 11.63382 2.12026 0.012520 -0.045885 -0.047281
4.55855 5.79285 3.40199 0.003584 0.007876 0.003201
2.66898 7.78667 6.11696 0.004859 -0.002885 -0.006202
2.67963 9.71979 10.18083 -0.003033 0.005944 0.010319
4.58613 7.79861 7.51506 0.000968 -0.003909 0.004197
4.59298 9.77212 8.80211 0.000540 0.004478 -0.006321
2.68287 13.59203 10.30981 0.007367 0.048140 -0.046775
4.58476 13.67635 8.91592 -0.044844 0.063371 0.004715
2.68281 11.72953 6.09717 -0.000967 0.047143 0.005532
2.64267 5.78821 10.21743 0.005212 0.004447 -0.006789
4.60029 11.75605 7.49806 0.002314 0.020987 0.025372
4.55817 5.80768 8.83118 0.006128 0.003963 0.000960
4.61696 16.71536 8.04161 -0.016642 0.130475 -0.177671
2.69353 15.00497 5.65527 0.198549 0.504030 -0.250811
0.85982 14.92999 2.28970 -0.030729 0.020506 -0.020616
2.55867 4.50436 5.86408 -0.003918 -0.003990 0.001489
0.64128 4.48235 2.34069 -0.006856 -0.006718 -0.003746
2.77299 14.91501 0.50111 -0.008906 -0.026787 0.038521
0.92134 15.20262 8.18713 2.114920 -3.777529 1.897732
2.55783 4.48363 0.44549 -0.006785 -0.005512 0.000579
0.64364 4.52686 7.74341 -0.006833 -0.008573 -0.003635
6.54063 15.04973 5.70762 0.028370 -0.107068 -0.139977
4.71287 14.93726 2.27566 -0.067959 0.007142 0.027053
6.38942 4.51229 5.86762 -0.004981 -0.002840 0.000422
4.47518 4.48584 2.33935 -0.005960 -0.003186 -0.001400
6.60754 14.92911 0.47648 -0.034740 -0.000940 0.072532
4.54201 15.07532 8.04730 0.029994 0.026574 0.053153
6.39055 4.48417 0.44477 -0.006252 -0.003694 0.001079
4.47386 4.52016 7.74556 -0.005580 -0.008300 -0.002834
0.09413 15.03404 1.63740 0.017150 -0.002807 0.012163
7.14963 4.42749 6.51963 0.006557 -0.003957 0.000662
1.39973 4.39169 1.68925 0.006871 -0.004473 -0.003823
2.00792 15.03310 1.15318 0.032560 0.003824 -0.044622
0.34083 15.84566 7.85661 -2.072097 1.537111 -0.704368
7.14835 4.39472 1.09742 0.007757 -0.005977 0.001567
1.40516 4.43554 7.09399 0.007843 -0.006876 -0.005182
7.24533 15.73508 5.68578 -0.100803 -0.065357 -0.078345
3.93502 15.04267 1.63392 0.040100 -0.011870 0.058212
3.31777 4.41877 6.51684 0.009246 -0.003732 0.001452
5.23309 4.39533 1.68707 0.007011 -0.003862 -0.002428
5.84394 15.03341 1.13704 0.043888 0.016266 -0.051153
3.31652 4.39392 1.09684 0.006491 -0.004387 0.003119
5.23490 4.43285 7.09480 0.007537 -0.007275 -0.003611
3.42670 18.72925 6.99451 -0.463080 1.587888 0.655893
3.55302 17.39745 6.89703 -0.230978 -0.182664 -0.514484
6.15333 17.10561 7.81381 -0.039897 -0.011431 0.010053
2.71148 17.22134 4.19113 0.129788 -0.227723 0.106169
4.23738 17.23920 9.49769 0.047411 -0.039833 0.058127
1.03543 16.91190 6.04667 -0.262537 0.147082 -0.117733
3.27790 19.91576 7.22043 -0.161421 -1.520248 0.192837
4.39042 18.87951 5.61437 0.656946 -0.523670 -0.690164
-----------------------------------------------------------------------------------
total drift: -0.000219 -0.011636 0.051388
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.3621274532 eV
energy without entropy= -443.2876891011 energy(sigma->0) = -443.33731467
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.921 0.162 1.788
6 0.709 0.930 0.153 1.792
7 0.726 0.940 0.060 1.725
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.623 0.927 0.459 2.009
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.710 0.930 0.154 1.794
17 0.705 0.885 0.136 1.726
18 0.726 0.920 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.920 0.056 1.702
21 0.706 0.915 0.149 1.771
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.933 0.062 1.718
26 0.705 0.915 0.164 1.783
27 0.710 0.923 0.152 1.785
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.709
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.926 0.153 1.789
37 0.704 0.913 0.167 1.784
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.918 0.055 1.698
41 0.706 0.916 0.149 1.771
42 0.626 0.949 0.482 2.057
43 1.238 2.953 0.005 4.197
44 1.247 2.936 0.009 4.192
45 1.247 2.933 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.236 2.954 0.009 4.199
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.939 0.010 4.192
52 1.247 2.935 0.009 4.191
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.237 2.968 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.136 0.006 0.000 0.142
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.163 0.007 0.001 0.170
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 0.135 0.006 0.000 0.141
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.100 0.004 0.000 0.104
74 0.996 2.104 0.007 3.107
75 1.473 3.752 0.005 5.231
76 1.476 3.745 0.006 5.227
77 1.475 3.749 0.006 5.229
78 1.471 3.759 0.005 5.235
79 1.483 3.651 0.003 5.136
80 1.498 3.579 0.001 5.079
--------------------------------------------------
tot 61.80 110.25 4.96 177.00
total amount of memory used by VASP MPI-rank0 810230. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9215. 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): 860.212
User time (sec): 858.268
System time (sec): 1.944
Elapsed time (sec): 860.250
Maximum memory used (kb): 1608836.
Average memory used (kb): N/A
Minor page faults: 190704
Major page faults: 0
Voluntary context switches: 9187