iterations/neb0_image01_iter15_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 11:22:52
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.348 0.658 0.521- 76 1.58 78 1.62 43 1.64 74 1.68
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.34 7 2.36 37 2.36
17 0.098 0.540 0.823- 48 1.67 16 2.34 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.35
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.193- 25 2.34 27 2.35 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.59 75 1.61 56 1.63 74 1.68
43 0.363 0.593 0.519- 11 1.64 26 1.66
44 0.112 0.589 0.213- 59 1.01 6 1.68
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.110 0.596 0.742- 63 0.96 17 1.67
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.591 0.594 0.743- 42 1.63 37 1.65
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.018 0.622 0.739- 48 0.96
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.726 0.640- 74 1.07
74 0.472 0.684 0.633- 73 1.07 42 1.68 11 1.68
75 0.808 0.672 0.721- 42 1.61
76 0.391 0.680 0.387- 11 1.58
77 0.562 0.681 0.875- 42 1.59
78 0.142 0.671 0.538- 11 1.62
79 0.421 0.793 0.668- 80 1.64
80 0.579 0.796 0.566- 79 1.64
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)
0.847811030 0.306655370 0.063421480
0.848075810 0.385019130 0.444725970
0.097641550 0.306687950 0.193225830
0.098004590 0.382910430 0.318079430
0.853692120 0.540675360 0.434753440
0.103295520 0.537103250 0.308499600
0.849148710 0.457897430 0.065155560
0.844146030 0.228832780 0.441997960
0.099050630 0.458105400 0.193080040
0.094215300 0.228196670 0.314243940
0.348250180 0.657774420 0.520514730
0.847637460 0.307314680 0.564203610
0.849064690 0.383025400 0.938976720
0.097720820 0.307379990 0.693135290
0.098900670 0.385279840 0.811958530
0.849414230 0.536622370 0.949223910
0.097764770 0.540212030 0.823152660
0.849708420 0.463847290 0.562910080
0.844120100 0.228085750 0.942801830
0.098688610 0.463900420 0.692992810
0.094110380 0.228859290 0.815006780
0.347569710 0.306612380 0.063447130
0.348409010 0.384767500 0.444380810
0.597671760 0.306546100 0.192993930
0.598475120 0.382764250 0.317703490
0.355355130 0.538978110 0.433201390
0.605375600 0.536888050 0.307119990
0.348681560 0.457815220 0.065567090
0.344334800 0.228735970 0.441957100
0.599458970 0.457899630 0.192540260
0.594266930 0.228043820 0.313976880
0.347785440 0.307183190 0.564253310
0.348430160 0.382997450 0.939174500
0.597756240 0.307378190 0.693260560
0.598760530 0.385171960 0.812585040
0.347476220 0.536497310 0.950052870
0.596987600 0.539053820 0.824373790
0.349207830 0.463197640 0.563745490
0.343962490 0.228047250 0.942867680
0.599602980 0.463563760 0.692598800
0.594059230 0.228853020 0.815129930
0.604016530 0.658469860 0.740717460
0.363159600 0.593246770 0.518522270
0.111535220 0.589488800 0.212925550
0.333287360 0.177619500 0.541590290
0.083140130 0.176554840 0.216066270
0.360660080 0.588559400 0.045924170
0.110418690 0.596450450 0.742489940
0.333100370 0.176427660 0.041094210
0.083330070 0.177861280 0.715018710
0.842399730 0.595773670 0.516975070
0.613761730 0.588674690 0.210176590
0.833290660 0.177781600 0.541814990
0.583339710 0.176366710 0.215887710
0.862148460 0.589053430 0.044249650
0.591129440 0.594161500 0.742569050
0.833361790 0.176481820 0.041086580
0.583246240 0.177892170 0.715059050
0.011773540 0.593083410 0.152593420
0.932576840 0.174525760 0.602035290
0.182154060 0.173082080 0.155877760
0.261124510 0.593135960 0.106138250
0.018156590 0.621810390 0.738687010
0.932235620 0.173147070 0.101466450
0.182658490 0.174530970 0.654888400
0.939749970 0.620838260 0.518864090
0.512451440 0.592803350 0.151142800
0.432467240 0.174355630 0.601865260
0.682244150 0.172966410 0.155563570
0.762040040 0.593056760 0.104684220
0.432148320 0.172993680 0.101279800
0.682584690 0.174618720 0.654901950
0.458145180 0.726217060 0.640363930
0.471513920 0.684186680 0.633173930
0.807813520 0.672128550 0.721142650
0.391001670 0.680022640 0.387202180
0.561830520 0.681019270 0.874823660
0.142461350 0.670559280 0.537940330
0.420655210 0.793270950 0.668398200
0.578841070 0.795837420 0.566060380
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)
0.84781103 0.30665537 0.06342148
0.84807581 0.38501913 0.44472597
0.09764155 0.30668795 0.19322583
0.09800459 0.38291043 0.31807943
0.85369212 0.54067536 0.43475344
0.10329552 0.53710325 0.30849960
0.84914871 0.45789743 0.06515556
0.84414603 0.22883278 0.44199796
0.09905063 0.45810540 0.19308004
0.09421530 0.22819667 0.31424394
0.34825018 0.65777442 0.52051473
0.84763746 0.30731468 0.56420361
0.84906469 0.38302540 0.93897672
0.09772082 0.30737999 0.69313529
0.09890067 0.38527984 0.81195853
0.84941423 0.53662237 0.94922391
0.09776477 0.54021203 0.82315266
0.84970842 0.46384729 0.56291008
0.84412010 0.22808575 0.94280183
0.09868861 0.46390042 0.69299281
0.09411038 0.22885929 0.81500678
0.34756971 0.30661238 0.06344713
0.34840901 0.38476750 0.44438081
0.59767176 0.30654610 0.19299393
0.59847512 0.38276425 0.31770349
0.35535513 0.53897811 0.43320139
0.60537560 0.53688805 0.30711999
0.34868156 0.45781522 0.06556709
0.34433480 0.22873597 0.44195710
0.59945897 0.45789963 0.19254026
0.59426693 0.22804382 0.31397688
0.34778544 0.30718319 0.56425331
0.34843016 0.38299745 0.93917450
0.59775624 0.30737819 0.69326056
0.59876053 0.38517196 0.81258504
0.34747622 0.53649731 0.95005287
0.59698760 0.53905382 0.82437379
0.34920783 0.46319764 0.56374549
0.34396249 0.22804725 0.94286768
0.59960298 0.46356376 0.69259880
0.59405923 0.22885302 0.81512993
0.60401653 0.65846986 0.74071746
0.36315960 0.59324677 0.51852227
0.11153522 0.58948880 0.21292555
0.33328736 0.17761950 0.54159029
0.08314013 0.17655484 0.21606627
0.36066008 0.58855940 0.04592417
0.11041869 0.59645045 0.74248994
0.33310037 0.17642766 0.04109421
0.08333007 0.17786128 0.71501871
0.84239973 0.59577367 0.51697507
0.61376173 0.58867469 0.21017659
0.83329066 0.17778160 0.54181499
0.58333971 0.17636671 0.21588771
0.86214846 0.58905343 0.04424965
0.59112944 0.59416150 0.74256905
0.83336179 0.17648182 0.04108658
0.58324624 0.17789217 0.71505905
0.01177354 0.59308341 0.15259342
0.93257684 0.17452576 0.60203529
0.18215406 0.17308208 0.15587776
0.26112451 0.59313596 0.10613825
0.01815659 0.62181039 0.73868701
0.93223562 0.17314707 0.10146645
0.18265849 0.17453097 0.65488840
0.93974997 0.62083826 0.51886409
0.51245144 0.59280335 0.15114280
0.43246724 0.17435563 0.60186526
0.68224415 0.17296641 0.15556357
0.76204004 0.59305676 0.10468422
0.43214832 0.17299368 0.10127980
0.68258469 0.17461872 0.65490195
0.45814518 0.72621706 0.64036393
0.47151392 0.68418668 0.63317393
0.80781352 0.67212855 0.72114265
0.39100167 0.68002264 0.38720218
0.56183052 0.68101927 0.87482366
0.14246135 0.67055928 0.53794033
0.42065521 0.79327095 0.66839820
0.57884107 0.79583742 0.56606038
position of ions in cartesian coordinates (Angst):
6.49686070 7.76641523 0.68731507
6.49888974 9.75107149 4.81961097
0.74823696 7.76724036 2.09403856
0.75101897 9.69766613 3.44710948
6.54192808 13.69325230 4.71153607
0.79156390 13.60278433 3.34329038
6.50711148 11.59680189 0.70610774
6.46877544 5.79546475 4.79004681
0.75903488 11.60206898 2.09245859
0.72198127 5.77935450 3.40554328
2.66867595 16.65892652 5.64095346
6.49553062 7.78311305 6.11442121
6.50646763 9.70057789 10.17593485
0.74884442 7.78476710 7.51168735
0.75788572 9.75767428 8.79940570
6.50914619 13.59060547 10.28698631
0.74918121 13.68151791 8.92071940
6.51140059 11.74748924 6.10040289
6.46857674 5.77654532 10.21738856
0.75626069 11.74883482 7.51014326
0.72117725 5.79613615 8.83244038
2.66346144 7.76532646 0.68759304
2.66989308 9.74469866 4.81587038
4.58001846 7.76364784 2.09152540
4.58617469 9.69396395 3.44303532
2.72312190 13.65026741 4.69471610
4.63905376 13.59733413 3.32833918
2.67198166 11.59471982 0.71056760
2.63867201 5.79301292 4.78960400
4.59371403 11.59685761 2.08660886
4.55392691 5.77548339 3.40264908
2.66511461 7.77978291 6.11495983
2.67005516 9.69987002 10.17807824
4.58066584 7.78472152 7.51304494
4.58836182 9.75494209 8.80619535
2.66274502 13.58743817 10.29596997
4.57477568 13.65218486 8.93395310
2.67601452 11.73103607 6.10945645
2.63581896 5.77557026 10.21810219
4.59481760 11.74030850 7.50587327
4.55233529 5.79597736 8.83377499
4.62863907 16.67653937 8.02734770
2.78292833 15.02468635 5.61936066
0.85470554 14.92951125 2.30752955
2.55401437 4.49842698 5.86935479
0.63711113 4.47146319 2.34156635
2.76377426 14.90597308 0.49769217
0.84614946 15.10582339 8.04655653
2.55258145 4.46824220 0.44534864
0.63856666 4.50455035 7.74884367
6.45539337 15.08868312 5.60259325
4.70331751 14.90889293 2.27773835
6.38558966 4.50253236 5.87178992
4.47019053 4.46669857 2.33963124
6.60672986 14.91848498 0.47954496
4.52988401 15.04785298 8.04741386
6.38613473 4.46961387 0.44526595
4.46947426 4.50533268 7.74928084
0.09022181 15.02054906 1.65369457
7.14642958 4.42007430 6.52441297
1.39586478 4.38351137 1.68928781
2.00102323 15.02187995 1.15024781
0.13913576 15.74809430 8.00534319
7.14381478 4.38515732 1.09961830
1.39973027 4.42020625 7.09719586
7.20139800 15.72347394 5.62306505
3.92696663 15.01345620 1.63797382
3.31403971 4.41576556 6.52257031
5.22810515 4.38058189 1.68588285
5.83958903 15.01987412 1.13449011
3.31159579 4.38127254 1.09759553
5.23071474 4.42242863 7.09734271
3.51081233 18.39231850 6.93979040
3.61325832 17.32784870 6.86187050
6.19035579 17.02246208 7.81521040
2.99628490 17.22238939 4.19621070
4.30536346 17.24763024 9.48069146
1.09169557 16.98271844 5.82979922
3.22352294 20.09053873 7.24360508
4.43571700 20.15553767 6.13454351
--------------------------------------------------------------------------------------------------------
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 810241. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9226. 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 2364
Maximum index for augmentation-charges 4212 (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) : 0.2088033E+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 = 21706.12622037
-Hartree energ DENC = -35890.22890649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64942684
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00227704
eigenvalues EBANDS = -537.60312988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.03324076 eV
energy without entropy = 2088.03096372 energy(sigma->0) = 2088.03248175
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229250E+04 (-0.2141693E+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 = 21706.12622037
-Hartree energ DENC = -35890.22890649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64942684
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00658446
eigenvalues EBANDS = -2766.85739134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.21671327 eV
energy without entropy = -141.22329773 energy(sigma->0) = -141.21890809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3206129E+03 (-0.3167149E+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 = 21706.12622037
-Hartree energ DENC = -35890.22890649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64942684
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00193870
eigenvalues EBANDS = -3087.46179642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.82964151 eV
energy without entropy = -461.82770281 energy(sigma->0) = -461.82899528
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1376676E+02 (-0.1360048E+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 = 21706.12622037
-Hartree energ DENC = -35890.22890649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64942684
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02745616
eigenvalues EBANDS = -3101.20304379
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.59640635 eV
energy without entropy = -475.56895019 energy(sigma->0) = -475.58725429
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2108
total energy-change (2. order) :-0.4602826E+00 (-0.4599827E+00)
number of electron 325.9999811 magnetization
augmentation part 12.3518071 magnetization
Broyden mixing:
rms(total) = 0.43386E+01 rms(broyden)= 0.43355E+01
rms(prec ) = 0.45442E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -35890.22890649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.64942684
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02818854
eigenvalues EBANDS = -3101.66259397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.05668890 eV
energy without entropy = -476.02850036 energy(sigma->0) = -476.04729272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1904735E+02 (-0.1958786E+02)
number of electron 325.9999840 magnetization
augmentation part 7.8770817 magnetization
Broyden mixing:
rms(total) = 0.41158E+01 rms(broyden)= 0.41139E+01
rms(prec ) = 0.45166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5385
0.5385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36274.82359424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.99761696
PAW double counting = 19959.49301765 -19291.11982776
entropy T*S EENTRO = 0.01987916
eigenvalues EBANDS = -2718.58452224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.00933589 eV
energy without entropy = -457.02921505 energy(sigma->0) = -457.01596228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1772
total energy-change (2. order) : 0.4821353E+01 (-0.4243877E+01)
number of electron 325.9999848 magnetization
augmentation part 9.6025832 magnetization
Broyden mixing:
rms(total) = 0.21990E+01 rms(broyden)= 0.21964E+01
rms(prec ) = 0.23391E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7612
1.1599 0.3624
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36318.04838356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.38179167
PAW double counting = 23573.83224928 -22903.41834189
entropy T*S EENTRO = -0.02340949
eigenvalues EBANDS = -2670.91998310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.18798252 eV
energy without entropy = -452.16457304 energy(sigma->0) = -452.18017936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6776501E+01 (-0.9889938E+00)
number of electron 325.9999839 magnetization
augmentation part 9.2884841 magnetization
Broyden mixing:
rms(total) = 0.10570E+01 rms(broyden)= 0.10531E+01
rms(prec ) = 0.11003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9538
1.5519 0.9352 0.3742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36361.45675645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.21611489
PAW double counting = 29065.63905468 -28396.17201584
entropy T*S EENTRO = -0.06591007
eigenvalues EBANDS = -2624.58006380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41148202 eV
energy without entropy = -445.34557195 energy(sigma->0) = -445.38951200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.3519805E+00 (-0.6113965E+00)
number of electron 325.9999820 magnetization
augmentation part 8.9724954 magnetization
Broyden mixing:
rms(total) = 0.90402E+00 rms(broyden)= 0.89848E+00
rms(prec ) = 0.93523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8954
1.6180 0.3937 0.9292 0.6408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36388.52694628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.12514567
PAW double counting = 33010.08049470 -32341.02704216
entropy T*S EENTRO = 0.00368718
eigenvalues EBANDS = -2600.72293519
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.05950151 eV
energy without entropy = -445.06318869 energy(sigma->0) = -445.06073057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6895739E+00 (-0.8737984E-01)
number of electron 325.9999831 magnetization
augmentation part 9.0723308 magnetization
Broyden mixing:
rms(total) = 0.43536E+00 rms(broyden)= 0.43443E+00
rms(prec ) = 0.44899E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1013
2.1136 1.4070 1.0466 0.3882 0.5508
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36400.06033830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.01864921
PAW double counting = 33779.88241536 -33110.65921811
entropy T*S EENTRO = -0.02636516
eigenvalues EBANDS = -2589.53316521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36992764 eV
energy without entropy = -444.34356247 energy(sigma->0) = -444.36113925
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.7114498E+00 (-0.5523361E+00)
number of electron 325.9999848 magnetization
augmentation part 9.7122348 magnetization
Broyden mixing:
rms(total) = 0.12573E+01 rms(broyden)= 0.12479E+01
rms(prec ) = 0.13888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9285
2.2061 1.0109 1.0109 0.5253 0.4695 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36419.71103878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56510733
PAW double counting = 34871.26295605 -34201.71767916
entropy T*S EENTRO = 0.00775638
eigenvalues EBANDS = -2572.49657380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08137742 eV
energy without entropy = -445.08913380 energy(sigma->0) = -445.08396288
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.8519114E+00 (-0.2952966E+00)
number of electron 325.9999829 magnetization
augmentation part 9.0564267 magnetization
Broyden mixing:
rms(total) = 0.28349E+00 rms(broyden)= 0.25442E+00
rms(prec ) = 0.27275E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9777
2.3339 1.5365 0.8709 0.8709 0.5767 0.4018 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36415.69626996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98362554
PAW double counting = 35089.16196334 -34419.79617487
entropy T*S EENTRO = -0.02370033
eigenvalues EBANDS = -2575.86700435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.22946605 eV
energy without entropy = -444.20576572 energy(sigma->0) = -444.22156594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1321487E+00 (-0.2953254E-01)
number of electron 325.9999831 magnetization
augmentation part 9.1429996 magnetization
Broyden mixing:
rms(total) = 0.41485E-01 rms(broyden)= 0.41338E-01
rms(prec ) = 0.47628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0268
2.1452 2.1452 0.9365 0.9365 0.8278 0.5674 0.4020 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36418.40486057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09370986
PAW double counting = 35089.37624195 -34419.88486701
entropy T*S EENTRO = -0.01808292
eigenvalues EBANDS = -2573.53185060
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36161472 eV
energy without entropy = -444.34353180 energy(sigma->0) = -444.35558708
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2485972E-03 (-0.1323190E-02)
number of electron 325.9999831 magnetization
augmentation part 9.1442964 magnetization
Broyden mixing:
rms(total) = 0.24007E-01 rms(broyden)= 0.23877E-01
rms(prec ) = 0.27448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0740
2.4252 2.2612 0.9766 0.9766 0.9012 0.9012 0.5656 0.4030 0.2554
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36418.28227346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09800739
PAW double counting = 34991.15661514 -34321.61451631
entropy T*S EENTRO = -0.01846814
eigenvalues EBANDS = -2573.70932252
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36186332 eV
energy without entropy = -444.34339518 energy(sigma->0) = -444.35570727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.5631222E-02 (-0.1195003E-02)
number of electron 325.9999832 magnetization
augmentation part 9.1659975 magnetization
Broyden mixing:
rms(total) = 0.48185E-01 rms(broyden)= 0.48045E-01
rms(prec ) = 0.53673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0886
2.5329 2.5329 1.2966 0.8209 0.8209 0.8656 0.7941 0.5637 0.4031 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36419.48389009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17667397
PAW double counting = 34934.90607316 -34265.32331539
entropy T*S EENTRO = -0.02152214
eigenvalues EBANDS = -2572.62960863
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36749454 eV
energy without entropy = -444.34597240 energy(sigma->0) = -444.36032049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.4037991E-03 (-0.1482146E-03)
number of electron 325.9999831 magnetization
augmentation part 9.1467568 magnetization
Broyden mixing:
rms(total) = 0.98263E-02 rms(broyden)= 0.90609E-02
rms(prec ) = 0.11726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1153
2.8195 2.5220 1.4617 0.9174 0.9174 0.9164 0.4030 0.7492 0.7492 0.5573
0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36419.95447565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21130446
PAW double counting = 34897.47715317 -34227.89721150
entropy T*S EENTRO = -0.01879498
eigenvalues EBANDS = -2572.19396840
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36789834 eV
energy without entropy = -444.34910335 energy(sigma->0) = -444.36163334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.2560040E-02 (-0.8492485E-04)
number of electron 325.9999831 magnetization
augmentation part 9.1406294 magnetization
Broyden mixing:
rms(total) = 0.11605E-01 rms(broyden)= 0.11450E-01
rms(prec ) = 0.13205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1379
2.8800 2.5863 1.5245 1.0730 1.0730 0.9768 0.8008 0.8008 0.4031 0.5633
0.7175 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36420.40720895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23996278
PAW double counting = 34889.27362075 -34219.69424183
entropy T*S EENTRO = -0.01900779
eigenvalues EBANDS = -2571.77167791
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37045838 eV
energy without entropy = -444.35145058 energy(sigma->0) = -444.36412245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1711519E-02 (-0.4498539E-04)
number of electron 325.9999831 magnetization
augmentation part 9.1401334 magnetization
Broyden mixing:
rms(total) = 0.13095E-01 rms(broyden)= 0.13079E-01
rms(prec ) = 0.14539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2215
3.2443 2.3809 2.2344 1.1760 1.1760 1.0286 1.0286 0.8446 0.8446 0.7005
0.5622 0.4031 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36420.65830597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24524896
PAW double counting = 34884.55434035 -34214.97665249
entropy T*S EENTRO = -0.01916328
eigenvalues EBANDS = -2571.52573203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37216990 eV
energy without entropy = -444.35300662 energy(sigma->0) = -444.36578214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2733678E-02 (-0.4756068E-04)
number of electron 325.9999831 magnetization
augmentation part 9.1444698 magnetization
Broyden mixing:
rms(total) = 0.30755E-02 rms(broyden)= 0.29690E-02
rms(prec ) = 0.37064E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
3.3582 2.4486 2.4486 1.1779 1.1779 0.2553 0.4031 1.0632 0.9739 0.9739
0.8489 0.8489 0.5620 0.7136
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36421.29766344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26027864
PAW double counting = 34888.37371805 -34218.80078872
entropy T*S EENTRO = -0.01879132
eigenvalues EBANDS = -2570.89975136
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37490358 eV
energy without entropy = -444.35611226 energy(sigma->0) = -444.36863980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1001072E-02 (-0.1598227E-04)
number of electron 325.9999831 magnetization
augmentation part 9.1459447 magnetization
Broyden mixing:
rms(total) = 0.24551E-02 rms(broyden)= 0.24438E-02
rms(prec ) = 0.28866E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2127
3.3267 2.4737 2.4737 1.1610 1.1610 1.1265 1.1265 0.8888 0.8888 0.2553
0.4031 0.8244 0.8244 0.5621 0.6942
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36421.40866108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25870434
PAW double counting = 34890.04696674 -34220.47401103
entropy T*S EENTRO = -0.01877816
eigenvalues EBANDS = -2570.78822003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37590465 eV
energy without entropy = -444.35712649 energy(sigma->0) = -444.36964526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1592
total energy-change (2. order) :-0.3463920E-03 (-0.3866260E-05)
number of electron 325.9999831 magnetization
augmentation part 9.1468547 magnetization
Broyden mixing:
rms(total) = 0.23862E-02 rms(broyden)= 0.23706E-02
rms(prec ) = 0.29274E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3360
4.2855 2.5909 2.5909 1.5848 1.5848 1.0830 1.0830 0.9788 0.9788 1.0385
0.2553 0.4031 0.8262 0.8262 0.7044 0.5621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36421.50252964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25996056
PAW double counting = 34894.47556283 -34224.90295967
entropy T*S EENTRO = -0.01873233
eigenvalues EBANDS = -2570.69564737
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37625104 eV
energy without entropy = -444.35751871 energy(sigma->0) = -444.37000693
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1752
total energy-change (2. order) :-0.8842767E-03 (-0.1332363E-04)
number of electron 325.9999831 magnetization
augmentation part 9.1467307 magnetization
Broyden mixing:
rms(total) = 0.25306E-02 rms(broyden)= 0.25297E-02
rms(prec ) = 0.28279E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3741
5.1616 2.7298 2.4719 1.8138 1.4054 1.4054 1.0363 1.0363 0.2553 0.9203
0.9203 0.4031 0.9135 0.8120 0.8120 0.7013 0.5621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36421.74517461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26234405
PAW double counting = 34898.97632452 -34229.40412716
entropy T*S EENTRO = -0.01874353
eigenvalues EBANDS = -2570.45585316
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37713532 eV
energy without entropy = -444.35839178 energy(sigma->0) = -444.37088747
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1536
total energy-change (2. order) :-0.1668364E-03 (-0.3135496E-05)
number of electron 325.9999831 magnetization
augmentation part 9.1472320 magnetization
Broyden mixing:
rms(total) = 0.36305E-02 rms(broyden)= 0.36284E-02
rms(prec ) = 0.40167E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4284
6.1428 2.9420 2.2637 2.1350 1.3120 1.3120 1.1791 1.1791 0.2553 0.9659
0.9659 0.4031 1.0134 0.8289 0.8289 0.5621 0.7404 0.6820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36421.76038550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25869272
PAW double counting = 34896.82283363 -34227.24972699
entropy T*S EENTRO = -0.01873126
eigenvalues EBANDS = -2570.43807933
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37730215 eV
energy without entropy = -444.35857090 energy(sigma->0) = -444.37105840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.7649978E-04 (-0.2176704E-05)
number of electron 325.9999831 magnetization
augmentation part 9.1469869 magnetization
Broyden mixing:
rms(total) = 0.23016E-02 rms(broyden)= 0.22981E-02
rms(prec ) = 0.25256E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4307
6.3191 3.0302 2.2951 2.1320 1.4410 1.4410 1.1070 1.1070 0.2553 0.4031
1.1335 0.5621 0.9412 0.9412 0.6997 0.8639 0.8639 0.8239 0.8239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36421.73892608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25671835
PAW double counting = 34895.18973985 -34225.61587217
entropy T*S EENTRO = -0.01875185
eigenvalues EBANDS = -2570.45838133
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37737865 eV
energy without entropy = -444.35862680 energy(sigma->0) = -444.37112804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1184
total energy-change (2. order) :-0.5510604E-04 (-0.5904061E-06)
number of electron 325.9999831 magnetization
augmentation part 9.1463805 magnetization
Broyden mixing:
rms(total) = 0.93488E-03 rms(broyden)= 0.92271E-03
rms(prec ) = 0.10183E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4847
6.7839 3.1140 2.3757 2.3757 1.6515 1.6515 1.1346 1.1346 0.2553 0.4031
1.1064 1.1064 0.9592 0.9592 0.5621 0.9049 0.9049 0.8064 0.8064 0.6982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36421.75679139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25765410
PAW double counting = 34895.87749459 -34226.30384310
entropy T*S EENTRO = -0.01877800
eigenvalues EBANDS = -2570.44126453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37743376 eV
energy without entropy = -444.35865576 energy(sigma->0) = -444.37117442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1168
total energy-change (2. order) :-0.5237140E-04 (-0.7961403E-06)
number of electron 325.9999831 magnetization
augmentation part 9.1459315 magnetization
Broyden mixing:
rms(total) = 0.28863E-03 rms(broyden)= 0.26009E-03
rms(prec ) = 0.29196E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4714
6.9385 3.1730 2.3624 2.3624 1.6346 1.6346 1.0897 1.0897 0.2553 1.1505
1.1505 0.4031 0.9556 0.9556 1.0765 0.5621 0.8172 0.8172 0.6971 0.8867
0.8867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36421.76253874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25796411
PAW double counting = 34895.91232019 -34226.33843288
entropy T*S EENTRO = -0.01879943
eigenvalues EBANDS = -2570.43609394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37748613 eV
energy without entropy = -444.35868669 energy(sigma->0) = -444.37121965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1545925E-04 (-0.1629124E-06)
number of electron 325.9999831 magnetization
augmentation part 9.1459006 magnetization
Broyden mixing:
rms(total) = 0.28771E-03 rms(broyden)= 0.28641E-03
rms(prec ) = 0.31352E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4887
7.1127 3.1152 2.7491 2.1969 1.9713 1.5566 1.5566 1.1324 1.1324 0.2553
0.4031 1.0604 1.0604 0.9680 0.9680 1.0327 0.5621 0.8425 0.8425 0.6991
0.7668 0.7668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36421.76707461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25806852
PAW double counting = 34895.91874941 -34226.34501045
entropy T*S EENTRO = -0.01880000
eigenvalues EBANDS = -2570.43152902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37750159 eV
energy without entropy = -444.35870159 energy(sigma->0) = -444.37123492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1346725E-04 (-0.1279632E-06)
number of electron 325.9999831 magnetization
augmentation part 9.1459095 magnetization
Broyden mixing:
rms(total) = 0.18520E-03 rms(broyden)= 0.18503E-03
rms(prec ) = 0.19904E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
7.2155 3.1243 2.9299 2.3457 1.8053 1.5749 1.5749 1.1030 1.1030 1.0454
1.0454 0.2553 1.1092 0.4031 0.9574 0.9574 0.8624 0.8624 0.5621 0.8174
0.8174 0.6973 0.8078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36421.77400572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25823466
PAW double counting = 34895.74307884 -34226.16939621
entropy T*S EENTRO = -0.01879651
eigenvalues EBANDS = -2570.42472468
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37751506 eV
energy without entropy = -444.35871855 energy(sigma->0) = -444.37124955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.4917609E-05 (-0.4086021E-07)
number of electron 325.9999831 magnetization
augmentation part 9.1459095 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21706.12622037
-Hartree energ DENC = -36421.77444515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25819591
PAW double counting = 34895.89435962 -34226.32061510
entropy T*S EENTRO = -0.01879687
eigenvalues EBANDS = -2570.42431296
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37751997 eV
energy without entropy = -444.35872311 energy(sigma->0) = -444.37125435
--------------------------------------------------------------------------------------------------------
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 -89.6002 2 -89.6499 3 -89.6015 4 -89.6147 5 -89.7350
6 -89.7583 7 -89.4745 8 -89.9455 9 -89.4830 10 -89.9373
11 -90.5384 12 -89.5764 13 -89.6161 14 -89.5778 15 -89.6539
16 -89.7301 17 -89.7458 18 -89.5877 19 -89.9358 20 -89.5941
21 -89.9449 22 -89.5991 23 -89.6558 24 -89.6003 25 -89.6124
26 -89.8739 27 -89.7136 28 -89.4569 29 -89.9468 30 -89.4591
31 -89.9386 32 -89.5785 33 -89.6154 34 -89.5798 35 -89.6603
36 -89.6967 37 -89.8639 38 -89.6162 39 -89.9357 40 -89.6167
41 -89.9450 42 -90.4905 43 -76.4968 44 -76.6124 45 -76.7386
46 -76.7444 47 -76.5330 48 -76.2588 49 -76.7436 50 -76.7401
51 -76.3130 52 -76.5624 53 -76.7373 54 -76.7416 55 -76.5631
56 -76.4980 57 -76.7432 58 -76.7372 59 -39.8241 60 -40.0418
61 -40.0766 62 -39.7494 63 -40.4367 64 -40.0726 65 -40.0469
66 -40.1854 67 -39.7351 68 -40.0470 69 -40.0720 70 -39.7142
71 -40.0754 72 -40.0425 73 -38.3705 74 -68.4434 75 -80.8687
76 -80.7000 77 -80.6001 78 -80.9000 79 -79.8881 80 -79.6244
E-fermi : -0.5779 XC(G=0): -5.5635 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2508 2.00000
2 -25.1910 2.00000
3 -24.7034 2.00000
4 -24.6187 2.00000
5 -23.9769 2.00000
6 -21.4801 2.00000
7 -21.4370 2.00000
8 -21.3739 2.00000
9 -20.9484 2.00000
10 -20.9481 2.00000
11 -20.9432 2.00000
12 -20.9427 2.00000
13 -20.8984 2.00000
14 -20.8130 2.00000
15 -20.7658 2.00000
16 -20.6564 2.00000
17 -20.5793 2.00000
18 -20.5498 2.00000
19 -20.5073 2.00000
20 -20.4910 2.00000
21 -20.4460 2.00000
22 -20.2293 2.00000
23 -16.4292 2.00000
24 -12.1268 2.00000
25 -11.4539 2.00000
26 -11.1334 2.00000
27 -11.0515 2.00000
28 -10.7317 2.00000
29 -10.7241 2.00000
30 -10.4993 2.00000
31 -10.4178 2.00000
32 -10.2151 2.00000
33 -10.2103 2.00000
34 -10.0948 2.00000
35 -10.0815 2.00000
36 -9.9927 2.00000
37 -9.9873 2.00000
38 -9.8550 2.00000
39 -9.8183 2.00000
40 -9.8066 2.00000
41 -9.5231 2.00000
42 -9.4750 2.00000
43 -9.4135 2.00000
44 -9.3927 2.00000
45 -9.2573 2.00000
46 -9.1515 2.00000
47 -9.0829 2.00000
48 -8.9233 2.00000
49 -8.8501 2.00000
50 -8.6892 2.00000
51 -8.6341 2.00000
52 -8.5062 2.00000
53 -8.4517 2.00000
54 -8.2608 2.00000
55 -8.1567 2.00000
56 -8.0252 2.00000
57 -7.9269 2.00000
58 -7.7744 2.00000
59 -7.6003 2.00000
60 -7.5707 2.00000
61 -7.4696 2.00000
62 -7.4367 2.00000
63 -7.3899 2.00000
64 -7.3669 2.00000
65 -7.1112 2.00000
66 -7.0448 2.00000
67 -6.9575 2.00000
68 -6.8920 2.00000
69 -6.8831 2.00000
70 -6.7985 2.00000
71 -6.7418 2.00000
72 -6.6782 2.00000
73 -6.6031 2.00000
74 -6.5927 2.00000
75 -6.5296 2.00000
76 -6.4501 2.00000
77 -6.3942 2.00000
78 -6.3442 2.00000
79 -6.1761 2.00000
80 -6.1039 2.00000
81 -6.0405 2.00000
82 -5.9087 2.00000
83 -5.7790 2.00000
84 -5.7596 2.00000
85 -5.6157 2.00000
86 -5.5696 2.00000
87 -5.5298 2.00000
88 -5.5063 2.00000
89 -5.4650 2.00000
90 -5.4434 2.00000
91 -5.3382 2.00000
92 -5.2401 2.00000
93 -5.1935 2.00000
94 -5.1570 2.00000
95 -5.0696 2.00000
96 -4.9413 2.00000
97 -4.9227 2.00000
98 -4.8447 2.00000
99 -4.7696 2.00000
100 -4.7666 2.00000
101 -4.7566 2.00000
102 -4.7430 2.00000
103 -4.5876 2.00000
104 -4.5558 2.00000
105 -4.4992 2.00000
106 -4.4604 2.00000
107 -4.4384 2.00000
108 -4.4215 2.00000
109 -4.4029 2.00000
110 -4.3804 2.00000
111 -4.3409 2.00000
112 -4.3029 2.00000
113 -4.2757 2.00000
114 -4.2082 2.00000
115 -4.1863 2.00000
116 -4.1768 2.00000
117 -4.1621 2.00000
118 -4.0567 2.00000
119 -4.0405 2.00000
120 -3.9733 2.00000
121 -3.9333 2.00000
122 -3.8968 2.00000
123 -3.8602 2.00000
124 -3.8497 2.00000
125 -3.7682 2.00000
126 -3.5428 2.00000
127 -3.4976 2.00000
128 -3.4846 2.00000
129 -3.4757 2.00000
130 -3.3819 2.00000
131 -3.3206 2.00000
132 -3.2868 2.00000
133 -3.2438 2.00000
134 -3.2256 2.00000
135 -3.2055 2.00000
136 -2.9620 2.00000
137 -2.9211 2.00000
138 -2.5242 2.00000
139 -2.4322 2.00000
140 -2.4041 2.00000
141 -2.3217 2.00000
142 -2.2563 2.00000
143 -2.2287 2.00000
144 -2.1688 2.00000
145 -2.1006 2.00000
146 -2.0951 2.00000
147 -2.0768 2.00000
148 -2.0614 2.00000
149 -2.0154 2.00000
150 -2.0055 2.00000
151 -1.9838 2.00000
152 -1.9280 2.00000
153 -1.8688 2.00000
154 -1.8446 2.00000
155 -1.7285 2.00000
156 -1.7118 2.00000
157 -1.5623 2.00000
158 -1.5453 2.00000
159 -1.4243 2.00000
160 -1.2120 2.00007
161 -1.0088 2.00940
162 -0.7534 2.01468
163 -0.5074 0.44274
164 -0.4380 0.08067
165 0.5380 -0.00000
166 0.8649 -0.00000
167 0.8705 -0.00000
168 0.9333 -0.00000
169 0.9359 -0.00000
170 0.9415 -0.00000
171 1.1140 -0.00000
172 1.1415 -0.00000
173 1.1712 -0.00000
174 1.2280 -0.00000
175 1.2785 -0.00000
176 1.4420 -0.00000
177 1.4574 -0.00000
178 1.6050 -0.00000
179 1.7650 -0.00000
180 1.8009 -0.00000
181 1.9275 -0.00000
182 1.9324 -0.00000
183 2.3010 -0.00000
184 2.3062 -0.00000
185 2.3780 -0.00000
186 2.4584 -0.00000
187 2.4620 -0.00000
188 2.5002 -0.00000
189 2.6254 -0.00000
190 2.6742 -0.00000
191 2.6864 -0.00000
192 2.7142 -0.00000
193 2.7509 -0.00000
194 2.7592 -0.00000
195 2.7742 -0.00000
196 3.0421 -0.00000
197 3.0510 -0.00000
198 3.1203 -0.00000
199 3.2139 -0.00000
200 3.3931 -0.00000
201 3.4022 -0.00000
202 3.4098 -0.00000
203 3.4341 -0.00000
204 3.4377 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2486 2.00000
2 -25.1919 2.00000
3 -24.7030 2.00000
4 -24.6181 2.00000
5 -23.9761 2.00000
6 -21.3227 2.00000
7 -21.3208 2.00000
8 -21.2897 2.00000
9 -21.2880 2.00000
10 -21.2119 2.00000
11 -21.1908 2.00000
12 -20.8981 2.00000
13 -20.6336 2.00000
14 -20.6285 2.00000
15 -20.6261 2.00000
16 -20.6181 2.00000
17 -20.5879 2.00000
18 -20.5856 2.00000
19 -20.5366 2.00000
20 -20.4928 2.00000
21 -20.4040 2.00000
22 -20.3677 2.00000
23 -16.4287 2.00000
24 -11.6005 2.00000
25 -11.5919 2.00000
26 -10.9948 2.00000
27 -10.9590 2.00000
28 -10.7764 2.00000
29 -10.7061 2.00000
30 -10.5967 2.00000
31 -10.5830 2.00000
32 -10.5429 2.00000
33 -10.4082 2.00000
34 -10.3491 2.00000
35 -10.2836 2.00000
36 -10.1382 2.00000
37 -10.0756 2.00000
38 -10.0495 2.00000
39 -10.0131 2.00000
40 -9.6030 2.00000
41 -9.5574 2.00000
42 -9.4508 2.00000
43 -9.3842 2.00000
44 -9.3218 2.00000
45 -9.2539 2.00000
46 -9.1585 2.00000
47 -9.1555 2.00000
48 -9.1241 2.00000
49 -9.0748 2.00000
50 -8.5881 2.00000
51 -8.4738 2.00000
52 -8.4220 2.00000
53 -8.2237 2.00000
54 -8.2203 2.00000
55 -8.1367 2.00000
56 -8.0643 2.00000
57 -7.9730 2.00000
58 -7.8301 2.00000
59 -7.6127 2.00000
60 -7.3450 2.00000
61 -7.3247 2.00000
62 -7.2896 2.00000
63 -7.2794 2.00000
64 -7.1866 2.00000
65 -7.1544 2.00000
66 -7.1175 2.00000
67 -6.9996 2.00000
68 -6.9015 2.00000
69 -6.8610 2.00000
70 -6.6372 2.00000
71 -6.5238 2.00000
72 -6.4385 2.00000
73 -6.4211 2.00000
74 -6.3846 2.00000
75 -6.2892 2.00000
76 -6.1666 2.00000
77 -5.9565 2.00000
78 -5.8483 2.00000
79 -5.8053 2.00000
80 -5.7872 2.00000
81 -5.7552 2.00000
82 -5.7327 2.00000
83 -5.6617 2.00000
84 -5.6489 2.00000
85 -5.5981 2.00000
86 -5.4985 2.00000
87 -5.4438 2.00000
88 -5.4195 2.00000
89 -5.2466 2.00000
90 -5.2302 2.00000
91 -5.2180 2.00000
92 -5.1920 2.00000
93 -5.1399 2.00000
94 -5.1268 2.00000
95 -5.1025 2.00000
96 -4.9859 2.00000
97 -4.9708 2.00000
98 -4.9261 2.00000
99 -4.9121 2.00000
100 -4.8549 2.00000
101 -4.7826 2.00000
102 -4.7661 2.00000
103 -4.7411 2.00000
104 -4.6986 2.00000
105 -4.6704 2.00000
106 -4.6484 2.00000
107 -4.5686 2.00000
108 -4.4954 2.00000
109 -4.4445 2.00000
110 -4.3845 2.00000
111 -4.3636 2.00000
112 -4.3191 2.00000
113 -4.2910 2.00000
114 -4.2623 2.00000
115 -4.2109 2.00000
116 -4.1680 2.00000
117 -4.1126 2.00000
118 -4.1034 2.00000
119 -4.0897 2.00000
120 -4.0417 2.00000
121 -3.9888 2.00000
122 -3.9549 2.00000
123 -3.8609 2.00000
124 -3.8217 2.00000
125 -3.7473 2.00000
126 -3.7124 2.00000
127 -3.6656 2.00000
128 -3.6485 2.00000
129 -3.5973 2.00000
130 -3.5704 2.00000
131 -3.4612 2.00000
132 -3.4154 2.00000
133 -3.2408 2.00000
134 -3.2090 2.00000
135 -3.1279 2.00000
136 -3.1041 2.00000
137 -3.0276 2.00000
138 -3.0251 2.00000
139 -2.8717 2.00000
140 -2.8547 2.00000
141 -2.8453 2.00000
142 -2.7980 2.00000
143 -2.6809 2.00000
144 -2.6372 2.00000
145 -2.5226 2.00000
146 -2.4716 2.00000
147 -2.4061 2.00000
148 -2.2553 2.00000
149 -2.1519 2.00000
150 -2.0965 2.00000
151 -2.0936 2.00000
152 -1.9946 2.00000
153 -1.9796 2.00000
154 -1.9444 2.00000
155 -1.9309 2.00000
156 -1.8061 2.00000
157 -1.7985 2.00000
158 -1.7088 2.00000
159 -1.6854 2.00000
160 -1.6267 2.00000
161 -1.6142 2.00000
162 -1.4759 2.00000
163 -1.4651 2.00000
164 -0.5060 0.43305
165 0.6063 -0.00000
166 0.6116 -0.00000
167 1.0794 -0.00000
168 1.0813 -0.00000
169 1.7832 -0.00000
170 1.7914 -0.00000
171 1.8411 -0.00000
172 1.8504 -0.00000
173 1.8664 -0.00000
174 1.8742 -0.00000
175 2.0255 -0.00000
176 2.0286 -0.00000
177 2.2247 -0.00000
178 2.2330 -0.00000
179 2.4209 -0.00000
180 2.4282 -0.00000
181 2.4913 -0.00000
182 2.4958 -0.00000
183 2.5949 -0.00000
184 2.6065 -0.00000
185 2.6189 -0.00000
186 2.6291 -0.00000
187 2.6337 -0.00000
188 2.6454 -0.00000
189 2.8376 -0.00000
190 2.8398 -0.00000
191 2.8719 -0.00000
192 2.8778 -0.00000
193 3.0488 -0.00000
194 3.0659 -0.00000
195 3.5715 -0.00000
196 3.5750 -0.00000
197 3.6449 -0.00000
198 3.6560 -0.00000
199 3.7256 -0.00000
200 3.7275 -0.00000
201 3.7428 -0.00000
202 3.7504 -0.00000
203 3.8576 -0.00000
204 3.8635 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2502 2.00000
2 -25.1904 2.00000
3 -24.7032 2.00000
4 -24.6185 2.00000
5 -23.9767 2.00000
6 -21.4629 2.00000
7 -21.4549 2.00000
8 -21.3735 2.00000
9 -20.9480 2.00000
10 -20.9477 2.00000
11 -20.9434 2.00000
12 -20.9429 2.00000
13 -20.8976 2.00000
14 -20.8130 2.00000
15 -20.7657 2.00000
16 -20.6614 2.00000
17 -20.5794 2.00000
18 -20.5476 2.00000
19 -20.4854 2.00000
20 -20.4853 2.00000
21 -20.4661 2.00000
22 -20.2314 2.00000
23 -16.4291 2.00000
24 -11.8774 2.00000
25 -11.8472 2.00000
26 -11.2419 2.00000
27 -11.2079 2.00000
28 -10.6304 2.00000
29 -10.5655 2.00000
30 -10.2898 2.00000
31 -10.1859 2.00000
32 -10.1029 2.00000
33 -10.0973 2.00000
34 -10.0372 2.00000
35 -9.9803 2.00000
36 -9.9365 2.00000
37 -9.9186 2.00000
38 -9.8959 2.00000
39 -9.8621 2.00000
40 -9.8287 2.00000
41 -9.8168 2.00000
42 -9.5405 2.00000
43 -9.4928 2.00000
44 -9.4353 2.00000
45 -9.4146 2.00000
46 -9.1473 2.00000
47 -9.1022 2.00000
48 -9.0577 2.00000
49 -9.0195 2.00000
50 -8.6966 2.00000
51 -8.5795 2.00000
52 -8.5483 2.00000
53 -8.5290 2.00000
54 -8.2204 2.00000
55 -8.0971 2.00000
56 -8.0334 2.00000
57 -8.0300 2.00000
58 -7.9548 2.00000
59 -7.7169 2.00000
60 -7.5056 2.00000
61 -7.4979 2.00000
62 -7.3804 2.00000
63 -7.2551 2.00000
64 -7.1123 2.00000
65 -7.0433 2.00000
66 -6.9567 2.00000
67 -6.8830 2.00000
68 -6.7957 2.00000
69 -6.7321 2.00000
70 -6.6573 2.00000
71 -6.6155 2.00000
72 -6.6095 2.00000
73 -6.5974 2.00000
74 -6.5782 2.00000
75 -6.5506 2.00000
76 -6.3987 2.00000
77 -6.3920 2.00000
78 -6.3779 2.00000
79 -6.2194 2.00000
80 -6.1465 2.00000
81 -6.0193 2.00000
82 -5.9224 2.00000
83 -5.8608 2.00000
84 -5.8156 2.00000
85 -5.7911 2.00000
86 -5.5692 2.00000
87 -5.5273 2.00000
88 -5.5063 2.00000
89 -5.4470 2.00000
90 -5.2699 2.00000
91 -5.2164 2.00000
92 -5.2053 2.00000
93 -5.1854 2.00000
94 -5.1815 2.00000
95 -5.1738 2.00000
96 -5.1550 2.00000
97 -5.0910 2.00000
98 -5.0188 2.00000
99 -4.9866 2.00000
100 -4.9068 2.00000
101 -4.8846 2.00000
102 -4.7680 2.00000
103 -4.6683 2.00000
104 -4.5739 2.00000
105 -4.5564 2.00000
106 -4.5452 2.00000
107 -4.5179 2.00000
108 -4.4920 2.00000
109 -4.3924 2.00000
110 -4.3663 2.00000
111 -4.2913 2.00000
112 -4.2828 2.00000
113 -4.2619 2.00000
114 -4.2568 2.00000
115 -4.1788 2.00000
116 -4.1554 2.00000
117 -4.1366 2.00000
118 -4.1045 2.00000
119 -4.0682 2.00000
120 -4.0407 2.00000
121 -4.0282 2.00000
122 -3.9432 2.00000
123 -3.7589 2.00000
124 -3.6987 2.00000
125 -3.4107 2.00000
126 -3.3863 2.00000
127 -3.3600 2.00000
128 -3.3393 2.00000
129 -3.2280 2.00000
130 -3.2131 2.00000
131 -3.1981 2.00000
132 -3.1937 2.00000
133 -3.1770 2.00000
134 -3.1320 2.00000
135 -2.9208 2.00000
136 -2.9104 2.00000
137 -2.7420 2.00000
138 -2.7157 2.00000
139 -2.5984 2.00000
140 -2.5449 2.00000
141 -2.5318 2.00000
142 -2.4734 2.00000
143 -2.4514 2.00000
144 -2.4252 2.00000
145 -2.3962 2.00000
146 -2.2551 2.00000
147 -2.1421 2.00000
148 -2.0484 2.00000
149 -2.0092 2.00000
150 -1.9723 2.00000
151 -1.9503 2.00000
152 -1.8471 2.00000
153 -1.8228 2.00000
154 -1.7453 2.00000
155 -1.7362 2.00000
156 -1.4262 2.00000
157 -1.4202 2.00000
158 -1.3659 2.00000
159 -1.3470 2.00000
160 -1.0186 2.00785
161 -1.0087 2.00942
162 -0.8679 2.05962
163 -0.8085 2.06916
164 -0.5067 0.43807
165 0.5799 -0.00000
166 0.6405 -0.00000
167 1.1896 -0.00000
168 1.1967 -0.00000
169 1.2244 -0.00000
170 1.2270 -0.00000
171 1.2884 -0.00000
172 1.3173 -0.00000
173 1.3218 -0.00000
174 1.3235 -0.00000
175 1.3519 -0.00000
176 1.3588 -0.00000
177 1.4093 -0.00000
178 1.4237 -0.00000
179 1.7334 -0.00000
180 1.7464 -0.00000
181 1.8802 -0.00000
182 1.9383 -0.00000
183 1.9787 -0.00000
184 2.0384 -0.00000
185 2.0745 -0.00000
186 2.1046 -0.00000
187 2.2137 -0.00000
188 2.2196 -0.00000
189 2.3259 -0.00000
190 2.3465 -0.00000
191 2.5944 -0.00000
192 2.6959 -0.00000
193 2.7117 -0.00000
194 2.7178 -0.00000
195 2.7478 -0.00000
196 2.7615 -0.00000
197 2.8320 -0.00000
198 2.8684 -0.00000
199 3.1220 -0.00000
200 3.2052 -0.00000
201 3.3203 -0.00000
202 3.3828 -0.00000
203 3.3882 -0.00000
204 3.3978 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2488 2.00000
2 -25.1922 2.00000
3 -24.7033 2.00000
4 -24.6183 2.00000
5 -23.9765 2.00000
6 -21.3092 2.00000
7 -21.3074 2.00000
8 -21.3047 2.00000
9 -21.3028 2.00000
10 -21.2121 2.00000
11 -21.1910 2.00000
12 -20.8981 2.00000
13 -20.6377 2.00000
14 -20.6223 2.00000
15 -20.6151 2.00000
16 -20.6127 2.00000
17 -20.6002 2.00000
18 -20.5977 2.00000
19 -20.5299 2.00000
20 -20.4859 2.00000
21 -20.4066 2.00000
22 -20.3706 2.00000
23 -16.4288 2.00000
24 -11.3684 2.00000
25 -11.3627 2.00000
26 -11.3477 2.00000
27 -11.3303 2.00000
28 -10.8354 2.00000
29 -10.8279 2.00000
30 -10.7775 2.00000
31 -10.7588 2.00000
32 -10.3901 2.00000
33 -10.2823 2.00000
34 -10.1990 2.00000
35 -10.1911 2.00000
36 -9.9294 2.00000
37 -9.6928 2.00000
38 -9.6283 2.00000
39 -9.6187 2.00000
40 -9.6075 2.00000
41 -9.6029 2.00000
42 -9.5807 2.00000
43 -9.5741 2.00000
44 -9.3357 2.00000
45 -9.3109 2.00000
46 -9.2049 2.00000
47 -9.1850 2.00000
48 -9.1652 2.00000
49 -9.1365 2.00000
50 -9.0522 2.00000
51 -8.9958 2.00000
52 -8.5870 2.00000
53 -8.1343 2.00000
54 -7.9917 2.00000
55 -7.9867 2.00000
56 -7.9814 2.00000
57 -7.9766 2.00000
58 -7.9392 2.00000
59 -7.7890 2.00000
60 -7.6818 2.00000
61 -7.4238 2.00000
62 -7.1895 2.00000
63 -7.0186 2.00000
64 -7.0033 2.00000
65 -6.9291 2.00000
66 -6.7993 2.00000
67 -6.7766 2.00000
68 -6.7632 2.00000
69 -6.6739 2.00000
70 -6.6078 2.00000
71 -6.5931 2.00000
72 -6.5620 2.00000
73 -6.5072 2.00000
74 -6.3965 2.00000
75 -6.2805 2.00000
76 -6.2512 2.00000
77 -6.2460 2.00000
78 -6.2146 2.00000
79 -5.9231 2.00000
80 -5.8359 2.00000
81 -5.8115 2.00000
82 -5.8021 2.00000
83 -5.7520 2.00000
84 -5.6360 2.00000
85 -5.5465 2.00000
86 -5.4917 2.00000
87 -5.4661 2.00000
88 -5.3208 2.00000
89 -5.2955 2.00000
90 -5.2813 2.00000
91 -5.2516 2.00000
92 -5.1438 2.00000
93 -5.0970 2.00000
94 -5.0878 2.00000
95 -4.9820 2.00000
96 -4.9671 2.00000
97 -4.9341 2.00000
98 -4.9302 2.00000
99 -4.8901 2.00000
100 -4.8849 2.00000
101 -4.8478 2.00000
102 -4.8344 2.00000
103 -4.7633 2.00000
104 -4.7441 2.00000
105 -4.6738 2.00000
106 -4.6015 2.00000
107 -4.5866 2.00000
108 -4.5466 2.00000
109 -4.3931 2.00000
110 -4.3092 2.00000
111 -4.1789 2.00000
112 -4.1278 2.00000
113 -4.1111 2.00000
114 -4.1014 2.00000
115 -4.0989 2.00000
116 -4.0696 2.00000
117 -4.0179 2.00000
118 -3.9895 2.00000
119 -3.9331 2.00000
120 -3.8713 2.00000
121 -3.8531 2.00000
122 -3.8399 2.00000
123 -3.8203 2.00000
124 -3.8156 2.00000
125 -3.7752 2.00000
126 -3.7592 2.00000
127 -3.7295 2.00000
128 -3.6959 2.00000
129 -3.6389 2.00000
130 -3.6231 2.00000
131 -3.5793 2.00000
132 -3.5204 2.00000
133 -3.4120 2.00000
134 -3.4097 2.00000
135 -3.3564 2.00000
136 -3.2825 2.00000
137 -3.0913 2.00000
138 -3.0497 2.00000
139 -3.0282 2.00000
140 -3.0215 2.00000
141 -2.7076 2.00000
142 -2.7058 2.00000
143 -2.6465 2.00000
144 -2.6403 2.00000
145 -2.5240 2.00000
146 -2.3130 2.00000
147 -2.2806 2.00000
148 -2.2603 2.00000
149 -2.2548 2.00000
150 -2.2201 2.00000
151 -2.2022 2.00000
152 -2.1866 2.00000
153 -2.1744 2.00000
154 -2.1403 2.00000
155 -2.0887 2.00000
156 -1.7063 2.00000
157 -1.6713 2.00000
158 -1.6140 2.00000
159 -1.5920 2.00000
160 -1.5156 2.00000
161 -1.4954 2.00000
162 -1.4780 2.00000
163 -1.4564 2.00000
164 -0.5063 0.43527
165 1.3813 -0.00000
166 1.3853 -0.00000
167 1.3932 -0.00000
168 1.3988 -0.00000
169 1.4665 -0.00000
170 1.4783 -0.00000
171 1.4944 -0.00000
172 1.5000 -0.00000
173 1.5548 -0.00000
174 1.5636 -0.00000
175 1.6150 -0.00000
176 1.6194 -0.00000
177 2.0067 -0.00000
178 2.0085 -0.00000
179 2.0189 -0.00000
180 2.0261 -0.00000
181 2.3643 -0.00000
182 2.3681 -0.00000
183 2.3799 -0.00000
184 2.3909 -0.00000
185 2.8949 -0.00000
186 2.8975 -0.00000
187 2.9363 -0.00000
188 2.9574 -0.00000
189 3.0133 -0.00000
190 3.0176 -0.00000
191 3.0736 -0.00000
192 3.1004 -0.00000
193 3.3676 -0.00000
194 3.3748 -0.00000
195 3.3766 -0.00000
196 3.3859 -0.00000
197 3.5434 -0.00000
198 3.5577 -0.00000
199 3.5792 -0.00000
200 3.5949 -0.00000
201 3.9950 -0.00000
202 4.0019 -0.00000
203 4.0243 -0.00000
204 4.0283 -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
19.164 26.742 0.001 0.001 0.000 0.003 0.002 0.000
26.742 37.321 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.291 -0.000 -0.000 8.002 -0.001 -0.000
0.001 0.002 -0.000 4.291 -0.000 -0.001 8.002 -0.000
0.000 0.000 -0.000 -0.000 4.291 -0.000 -0.000 8.002
0.003 0.004 8.002 -0.001 -0.000 14.932 -0.001 -0.000
0.002 0.003 -0.001 8.002 -0.000 -0.001 14.932 -0.000
0.000 0.000 -0.000 -0.000 8.002 -0.000 -0.000 14.932
total augmentation occupancy for first ion, spin component: 1
5.544 -2.070 -0.000 0.019 -0.001 0.003 -0.004 0.000
-2.070 0.886 -0.016 -0.027 0.001 0.002 0.005 -0.000
-0.000 -0.016 2.983 0.003 0.010 -0.667 0.003 -0.003
0.019 -0.027 0.003 2.901 0.006 0.004 -0.651 -0.002
-0.001 0.001 0.010 0.006 2.876 -0.003 -0.002 -0.639
0.003 0.002 -0.667 0.004 -0.003 0.157 -0.002 0.001
-0.004 0.005 0.003 -0.651 -0.002 -0.002 0.154 0.000
0.000 -0.000 -0.003 -0.002 -0.639 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 27712.09477-33100.32184 27094.28772 44.74464 -45.25733 -151.24187
Hartree 32125.17681-26826.75825 31123.39785 41.22655 -46.49210 -97.31298
E(xc) -1327.76926 -1329.35814 -1327.26565 0.02259 0.04248 -0.20194
Local -64079.23637 55647.07391-62450.15833 -96.33063 92.33832 224.70879
n-local 898.29529 906.62819 908.61965 -1.19837 0.07430 0.02598
augment -27.44575 -17.25588 -25.00758 0.40445 0.18498 5.34581
Kinetic 4551.72597 4555.18175 4512.05109 10.27560 -1.10973 17.46309
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.6018950 -20.2535883 -19.5185909 -0.8551701 -0.2190718 -1.2131135
in kB -1.9820122 -15.4283166 -14.8684270 -0.6514320 -0.1668795 -0.9240979
external PRESSURE = -10.7595853 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
-----------------------------------------------------------------------------------------------
-.253E+00 0.138E+03 0.262E+01 0.232E+00 -.139E+03 -.307E+01 0.207E-01 0.525E+00 0.446E+00 0.500E-06 -.152E-03 -.314E-04
-.117E+00 0.789E+02 -.255E+01 0.128E+00 -.792E+02 0.221E+01 -.126E-01 0.269E+00 0.337E+00 -.114E-05 0.503E-04 -.634E-04
-.223E+00 0.138E+03 -.254E+01 0.192E+00 -.139E+03 0.298E+01 0.312E-01 0.514E+00 -.441E+00 0.681E-06 -.138E-03 0.214E-06
0.341E+00 0.845E+02 -.120E+01 -.357E+00 -.841E+02 0.113E+01 0.147E-01 -.446E+00 0.710E-01 0.979E-06 0.364E-04 -.334E-04
-.379E+01 -.336E+02 0.469E+02 0.454E+01 0.342E+02 -.490E+02 -.766E+00 -.554E+00 0.208E+01 -.436E-04 0.635E-03 0.347E-03
0.999E+01 -.432E+02 -.347E+02 -.102E+02 0.422E+02 0.365E+02 0.258E+00 0.991E+00 -.180E+01 0.870E-05 0.291E-03 0.502E-04
-.143E+01 0.255E+02 0.887E+00 0.137E+01 -.248E+02 -.158E+01 0.668E-01 -.670E+00 0.681E+00 -.517E-05 0.792E-04 0.191E-04
-.274E+01 0.207E+03 0.519E+02 0.274E+01 -.206E+03 -.535E+02 -.430E-02 -.109E+01 0.155E+01 -.143E-05 -.977E-04 -.139E-03
0.164E+01 0.246E+02 -.133E+01 -.150E+01 -.240E+02 0.195E+01 -.136E+00 -.560E+00 -.618E+00 0.419E-05 0.834E-04 -.216E-04
-.284E+01 0.208E+03 -.502E+02 0.284E+01 -.207E+03 0.518E+02 -.414E-02 -.131E+01 -.152E+01 0.861E-05 -.191E-03 -.156E-03
-.153E+02 -.347E+03 0.166E+02 0.182E+02 0.347E+03 -.150E+02 -.322E+01 -.659E+00 -.129E+01 -.247E-04 0.381E-03 0.255E-03
-.304E+00 0.137E+03 0.328E+01 0.284E+00 -.138E+03 -.355E+01 0.218E-01 0.261E+00 0.272E+00 0.803E-06 -.683E-04 -.516E-04
-.449E+00 0.845E+02 0.128E+01 0.455E+00 -.840E+02 -.119E+01 -.636E-02 -.440E+00 -.858E-01 -.212E-05 0.276E-04 0.298E-04
-.147E+00 0.137E+03 -.333E+01 0.131E+00 -.137E+03 0.360E+01 0.173E-01 0.281E+00 -.266E+00 0.145E-05 -.812E-04 0.825E-04
0.136E+00 0.787E+02 0.248E+01 -.132E+00 -.789E+02 -.215E+01 -.420E-02 0.265E+00 -.322E+00 0.155E-05 0.391E-04 0.677E-04
-.418E+01 -.412E+02 0.349E+02 0.415E+01 0.402E+02 -.367E+02 0.713E-02 0.923E+00 0.172E+01 -.228E-04 0.262E-03 -.528E-04
0.354E+01 -.336E+02 -.434E+02 -.407E+01 0.339E+02 0.458E+02 0.558E+00 0.181E+00 -.269E+01 0.253E-04 0.581E-03 -.328E-03
-.964E+00 0.199E+02 0.154E+01 0.108E+01 -.192E+02 -.187E+01 -.122E+00 -.702E+00 0.320E+00 -.786E-05 0.261E-03 -.143E-05
-.272E+01 0.209E+03 0.503E+02 0.273E+01 -.207E+03 -.519E+02 -.599E-02 -.134E+01 0.152E+01 -.370E-05 -.320E-03 0.148E-03
0.103E+01 0.195E+02 -.139E+01 -.121E+01 -.189E+02 0.171E+01 0.167E+00 -.628E+00 -.302E+00 0.247E-05 0.251E-03 0.223E-07
-.275E+01 0.207E+03 -.520E+02 0.274E+01 -.206E+03 0.535E+02 0.956E-02 -.110E+01 -.157E+01 0.553E-05 -.176E-03 0.186E-03
-.157E+00 0.139E+03 0.260E+01 0.141E+00 -.139E+03 -.306E+01 0.151E-01 0.514E+00 0.454E+00 -.144E-05 -.154E-03 -.309E-04
0.199E+00 0.801E+02 -.225E+01 -.199E+00 -.804E+02 0.193E+01 -.221E-02 0.286E+00 0.321E+00 0.948E-06 0.543E-04 -.626E-04
-.281E+00 0.139E+03 -.251E+01 0.248E+00 -.139E+03 0.296E+01 0.353E-01 0.493E+00 -.452E+00 -.148E-05 -.141E-03 -.170E-05
-.285E+00 0.850E+02 -.124E+01 0.302E+00 -.845E+02 0.115E+01 -.192E-01 -.442E+00 0.971E-01 -.171E-05 0.431E-04 -.346E-04
0.406E+01 -.835E+01 0.485E+02 -.369E+01 0.763E+01 -.513E+02 -.349E+00 0.827E+00 0.288E+01 0.333E-04 0.698E-03 0.378E-03
-.652E+01 -.425E+02 -.369E+02 0.636E+01 0.413E+02 0.387E+02 0.152E+00 0.109E+01 -.177E+01 -.944E-05 0.348E-03 0.447E-04
0.110E+01 0.271E+02 0.113E+01 -.114E+01 -.263E+02 -.194E+01 0.366E-01 -.822E+00 0.804E+00 0.540E-05 0.811E-04 0.224E-04
-.290E+01 0.207E+03 0.518E+02 0.289E+01 -.206E+03 -.534E+02 0.163E-01 -.110E+01 0.155E+01 0.277E-05 -.108E-03 -.137E-03
-.519E+00 0.267E+02 -.161E+01 0.650E+00 -.260E+02 0.237E+01 -.125E+00 -.762E+00 -.770E+00 -.542E-05 0.899E-04 -.209E-04
-.278E+01 0.209E+03 -.502E+02 0.279E+01 -.207E+03 0.517E+02 -.687E-02 -.133E+01 -.151E+01 -.492E-05 -.255E-03 -.198E-03
-.194E+00 0.138E+03 0.323E+01 0.172E+00 -.138E+03 -.350E+01 0.243E-01 0.273E+00 0.265E+00 -.179E-05 -.713E-04 -.505E-04
0.297E+00 0.847E+02 0.131E+01 -.308E+00 -.843E+02 -.120E+01 0.957E-02 -.424E+00 -.102E+00 0.169E-06 0.301E-04 0.324E-04
-.257E+00 0.137E+03 -.334E+01 0.246E+00 -.138E+03 0.360E+01 0.136E-01 0.309E+00 -.252E+00 -.293E-06 -.820E-04 0.831E-04
-.165E+00 0.796E+02 0.232E+01 0.184E+00 -.799E+02 -.199E+01 -.192E-01 0.298E+00 -.335E+00 0.540E-06 0.456E-04 0.648E-04
0.133E+02 -.402E+02 0.362E+02 -.134E+02 0.391E+02 -.379E+02 0.514E-01 0.107E+01 0.170E+01 0.124E-04 0.324E-03 -.246E-04
-.448E+01 -.620E+01 -.457E+02 0.439E+01 0.552E+01 0.486E+02 0.680E-01 0.738E+00 -.297E+01 -.154E-04 0.629E-03 -.336E-03
0.193E+01 0.247E+02 0.283E+00 -.189E+01 -.242E+02 -.508E+00 -.428E-01 -.525E+00 0.214E+00 0.540E-05 0.258E-03 -.688E-06
-.276E+01 0.209E+03 0.503E+02 0.277E+01 -.207E+03 -.518E+02 -.258E-02 -.135E+01 0.151E+01 0.396E-05 -.330E-03 0.152E-03
-.190E+01 0.241E+02 -.261E+00 0.183E+01 -.236E+02 0.478E+00 0.724E-01 -.532E+00 -.193E+00 -.415E-06 0.251E-03 -.263E-05
-.274E+01 0.207E+03 -.521E+02 0.274E+01 -.206E+03 0.536E+02 -.107E-02 -.110E+01 -.156E+01 -.198E-05 -.194E-03 0.178E-03
0.133E+02 -.348E+03 -.189E+02 -.166E+02 0.348E+03 0.174E+02 0.346E+01 -.393E+00 0.161E+01 0.970E-04 0.513E-03 -.310E-03
-.118E+02 -.200E+03 0.134E+02 0.153E+02 0.194E+03 0.437E+01 -.350E+01 0.649E+01 -.179E+02 0.107E-03 0.101E-02 0.552E-03
-.140E+01 -.452E+03 -.639E+01 0.237E+02 0.473E+03 0.131E+02 -.223E+02 -.213E+02 -.669E+01 0.768E-04 0.398E-03 0.353E-04
0.259E+02 0.616E+03 0.505E+02 -.495E+02 -.637E+03 -.566E+02 0.236E+02 0.209E+02 0.620E+01 0.146E-04 0.153E-04 -.103E-03
0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.209E+02 -.651E+01 0.113E-04 -.764E-03 -.441E-03
-.916E+00 -.435E+03 0.147E+02 0.236E+02 0.456E+03 -.213E+02 -.227E+02 -.207E+02 0.664E+01 0.939E-04 0.637E-03 0.283E-04
-.330E+02 -.338E+03 -.600E+02 0.656E+02 0.339E+03 0.453E+02 -.318E+02 -.160E+01 0.150E+02 0.145E-03 0.102E-02 -.556E-03
0.262E+02 0.619E+03 0.503E+02 -.500E+02 -.640E+03 -.568E+02 0.238E+02 0.209E+02 0.646E+01 -.833E-05 -.971E-03 0.168E-03
0.258E+02 0.615E+03 -.505E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.207E+02 -.610E+01 0.129E-04 -.105E-03 0.369E-03
0.344E+02 -.339E+03 0.549E+02 -.657E+02 0.342E+03 -.384E+02 0.314E+02 -.322E+01 -.166E+02 -.230E-03 0.103E-02 0.552E-03
-.460E+02 -.440E+03 -.200E+02 0.682E+02 0.461E+03 0.261E+02 -.222E+02 -.209E+02 -.608E+01 -.128E-03 0.633E-03 0.707E-05
0.258E+02 0.616E+03 0.504E+02 -.493E+02 -.636E+03 -.565E+02 0.236E+02 0.208E+02 0.613E+01 -.221E-04 0.317E-04 -.100E-03
0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.237E+02 0.210E+02 -.654E+01 -.390E-04 -.828E-03 -.436E-03
-.472E+02 -.451E+03 0.728E+01 0.696E+02 0.472E+03 -.137E+02 -.225E+02 -.210E+02 0.646E+01 -.164E-03 0.439E-03 -.232E-04
0.755E+01 -.204E+03 -.140E+02 -.107E+02 0.198E+03 -.307E+01 0.315E+01 0.599E+01 0.171E+02 -.485E-04 0.110E-02 -.549E-03
0.260E+02 0.619E+03 0.505E+02 -.496E+02 -.640E+03 -.570E+02 0.237E+02 0.210E+02 0.651E+01 -.379E-04 -.950E-03 0.158E-03
0.259E+02 0.615E+03 -.505E+02 -.494E+02 -.636E+03 0.565E+02 0.236E+02 0.208E+02 -.606E+01 -.170E-04 -.145E-03 0.364E-03
0.403E+02 -.854E+02 0.315E+02 -.455E+02 0.863E+02 -.360E+02 0.513E+01 -.856E+00 0.451E+01 -.185E-04 0.587E-04 -.952E-05
-.411E+02 0.108E+03 -.307E+02 0.463E+02 -.109E+03 0.353E+02 -.526E+01 0.805E+00 -.466E+01 0.809E-05 0.152E-05 0.199E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.529E+01 0.850E+00 0.470E+01 0.491E-04 -.149E-03 -.828E-04
0.418E+02 -.852E+02 -.289E+02 -.468E+02 0.862E+02 0.333E+02 0.508E+01 -.103E+01 -.448E+01 0.585E-05 0.844E-04 0.180E-04
0.451E+02 -.121E+03 -.152E+02 -.523E+02 0.127E+03 0.147E+02 0.636E+01 -.612E+01 0.533E+00 0.836E-04 0.687E-04 -.816E-04
-.415E+02 0.108E+03 -.311E+02 0.467E+02 -.109E+03 0.358E+02 -.528E+01 0.825E+00 -.470E+01 0.121E-06 -.154E-03 -.123E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.232E-04 -.757E-05 0.240E-04
-.431E+02 -.116E+03 0.166E+02 0.491E+02 0.121E+03 -.163E+02 -.602E+01 -.543E+01 -.321E+00 -.124E-03 0.505E-04 0.845E-04
0.381E+02 -.820E+02 0.299E+02 -.432E+02 0.830E+02 -.342E+02 0.516E+01 -.948E+00 0.438E+01 -.258E-04 0.105E-03 -.146E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.526E+01 0.808E+00 -.467E+01 0.107E-04 -.432E-05 0.197E-04
-.415E+02 0.109E+03 0.312E+02 0.467E+02 -.109E+03 -.359E+02 -.528E+01 0.837E+00 0.470E+01 -.412E-05 -.149E-03 -.439E-04
0.346E+02 -.844E+02 -.328E+02 -.395E+02 0.854E+02 0.372E+02 0.501E+01 -.913E+00 -.440E+01 -.782E-04 0.838E-04 0.385E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.357E+02 -.529E+01 0.843E+00 -.469E+01 0.123E-04 -.158E-03 -.568E-06
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.526E+01 0.808E+00 0.465E+01 0.655E-05 -.105E-04 0.317E-04
0.105E+02 -.136E+03 -.780E+01 -.110E+02 0.142E+03 0.819E+01 0.561E+00 -.604E+01 -.432E+00 0.615E-04 0.573E-03 -.182E-04
0.552E+01 -.491E+03 -.326E+01 -.492E+01 0.489E+03 0.273E+01 -.844E+00 0.274E+01 0.469E+00 0.134E-03 0.120E-02 -.276E-04
-.207E+03 -.745E+03 -.518E+02 0.249E+03 0.757E+03 0.452E+02 -.413E+02 -.126E+02 0.662E+01 -.249E-03 0.107E-02 -.521E-03
-.520E+02 -.771E+03 0.324E+03 0.624E+02 0.790E+03 -.369E+03 -.103E+02 -.182E+02 0.440E+02 0.383E-03 0.107E-02 0.781E-03
0.511E+02 -.777E+03 -.325E+03 -.611E+02 0.795E+03 0.369E+03 0.100E+02 -.179E+02 -.434E+02 -.557E-04 0.121E-02 -.852E-03
0.204E+03 -.743E+03 0.547E+02 -.245E+03 0.755E+03 -.488E+02 0.407E+02 -.119E+02 -.594E+01 0.104E-03 0.834E-03 0.590E-03
0.193E+03 -.699E+03 -.189E+03 -.205E+03 0.705E+03 0.199E+03 0.114E+02 -.615E+01 -.106E+02 0.325E-02 0.555E-03 -.236E-02
-.204E+03 -.680E+03 0.204E+03 0.215E+03 0.683E+03 -.215E+03 -.116E+02 -.299E+01 0.106E+02 -.250E-02 0.151E-03 0.245E-02
-----------------------------------------------------------------------------------------------
-.764E+02 -.947E+00 0.933E+00 0.853E-13 -.114E-11 -.568E-13 0.764E+02 0.889E+00 -.950E+00 0.911E-03 0.128E-01 0.119E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49686 7.76642 0.68732 -0.000020 -0.000815 -0.002245
6.49889 9.75107 4.81961 -0.001134 0.000183 0.001567
0.74824 7.76724 2.09404 0.000677 -0.001533 0.002955
0.75102 9.69767 3.44711 -0.001339 -0.001704 -0.000088
6.54193 13.69325 4.71154 -0.011811 0.001844 0.007207
0.79156 13.60278 3.34329 0.004538 -0.026885 0.039289
6.50711 11.59680 0.70611 0.003176 0.001281 -0.011700
6.46878 5.79546 4.79005 0.003812 0.006671 -0.007416
0.75903 11.60207 2.09246 0.000111 0.006284 0.004040
0.72198 5.77935 3.40554 0.000646 0.006102 0.006233
2.66868 16.65893 5.64095 -0.326013 -0.558076 0.306842
6.49553 7.78311 6.11442 0.001683 -0.003657 -0.002148
6.50647 9.70058 10.17593 -0.000414 -0.001864 0.001297
0.74884 7.78477 7.51169 0.001777 -0.004171 -0.001609
0.75789 9.75767 8.79941 0.000136 -0.007344 0.007237
6.50915 13.59061 10.28699 -0.020806 -0.017427 -0.031761
0.74918 13.68152 8.92072 0.023986 0.426560 -0.275371
6.51140 11.74749 6.10040 -0.001949 0.007224 -0.005599
6.46858 5.77655 10.21739 0.001243 0.006626 -0.009046
0.75626 11.74883 7.51014 -0.002728 0.021307 0.018436
0.72118 5.79614 8.83244 0.003027 0.004432 0.005199
2.66346 7.76533 0.68759 -0.000557 -0.001605 -0.003916
2.66989 9.74470 4.81587 -0.001998 0.005585 0.003766
4.58002 7.76365 2.09153 0.002199 -0.001856 0.002529
4.58617 9.69396 3.44304 -0.001662 -0.004010 0.004224
2.72312 13.65027 4.69472 0.017282 0.109995 0.061617
4.63905 13.59733 3.32834 -0.013174 -0.030638 0.034383
2.67198 11.59472 0.71057 -0.003553 0.001357 -0.005113
2.63867 5.79301 4.78960 0.001739 0.007863 -0.006557
4.59371 11.59686 2.08661 0.006628 -0.002336 -0.007179
4.55393 5.77548 3.40265 0.001493 0.009087 0.006806
2.66511 7.77978 6.11496 0.002352 -0.002378 -0.004972
2.67006 9.69987 10.17808 -0.000934 -0.000217 0.003045
4.58067 7.78472 7.51304 0.002024 -0.001217 0.006239
4.58836 9.75494 8.80620 0.000149 0.003227 -0.003906
2.66275 13.58744 10.29597 0.002526 -0.008506 -0.024021
4.57478 13.65218 8.93395 -0.017008 0.058718 -0.046994
2.67601 11.73104 6.10946 -0.003101 0.027309 -0.010755
2.63582 5.77557 10.21810 0.002723 0.005573 -0.008963
4.59482 11.74031 7.50587 0.001874 0.012522 0.024392
4.55234 5.79598 8.83377 -0.000322 0.004745 0.006586
4.62864 16.67654 8.02735 0.174490 -0.343451 0.118020
2.78293 15.02469 5.61936 0.018489 0.143674 -0.102576
0.85471 14.92951 2.30753 -0.007037 0.029104 -0.027002
2.55401 4.49843 5.86935 0.006664 -0.005247 0.009809
0.63711 4.47146 2.34157 0.005652 -0.006490 -0.010914
2.76377 14.90597 0.49769 -0.017100 0.023406 0.048275
0.84615 15.10582 8.04656 0.860886 -1.124561 0.242469
2.55258 4.46824 0.44535 0.004743 -0.005857 0.008828
0.63857 4.50455 7.74884 0.005773 -0.006160 -0.010434
6.45539 15.08868 5.60259 0.020680 0.017470 -0.009111
4.70332 14.90889 2.27774 -0.016082 0.035415 -0.022941
6.38559 4.50253 5.87179 0.005807 -0.005681 0.008570
4.47019 4.46670 2.33963 0.004992 -0.002620 -0.007627
6.60673 14.91848 0.47954 -0.036099 0.036599 0.064422
4.52988 15.04785 8.04741 0.023105 -0.004287 0.060980
6.38613 4.46961 0.44527 0.004997 -0.004283 0.008468
4.46947 4.50533 7.74928 0.006205 -0.007478 -0.009778
0.09022 15.02055 1.65369 0.003798 -0.001951 0.004650
7.14643 4.42007 6.52441 -0.003185 -0.001664 -0.005560
1.39586 4.38351 1.68929 -0.002707 -0.000293 0.002433
2.00102 15.02188 1.15025 0.025252 -0.005008 -0.023938
0.13914 15.74809 8.00534 -0.872119 0.662848 0.035291
7.14381 4.38516 1.09962 -0.002283 -0.000582 -0.005786
1.39973 4.42021 7.09720 -0.002707 -0.001679 0.003315
7.20140 15.72347 5.62307 -0.016716 -0.018647 -0.015166
3.92697 15.01346 1.63797 0.011795 -0.003921 0.016641
3.31404 4.41577 6.52257 -0.001048 0.000002 -0.004957
5.22811 4.38058 1.68588 -0.002792 0.000852 0.005976
5.83959 15.01987 1.13449 0.031129 0.005547 -0.026972
3.31160 4.38127 1.09760 -0.002936 -0.000215 -0.003376
5.23071 4.42243 7.09734 -0.002178 -0.002358 0.004099
3.51081 18.39232 6.93979 0.086468 -0.840384 -0.043745
3.61326 17.32785 6.86187 -0.236400 1.076775 -0.059739
6.19036 17.02246 7.81521 0.023059 0.033930 0.010613
2.99628 17.22239 4.19621 0.120923 0.153215 -0.303759
4.30536 17.24763 9.48069 -0.014101 0.054630 0.060597
1.09170 16.98272 5.82980 0.071892 0.034754 -0.062100
3.22352 20.09054 7.24361 0.081399 -0.041348 -0.087718
4.43572 20.15554 6.13454 -0.039990 0.067684 0.045215
-----------------------------------------------------------------------------------
total drift: -0.026323 -0.045712 -0.016490
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3775199738 eV
energy without entropy= -444.3587231061 energy(sigma->0) = -444.37125435
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.628 0.955 0.485 2.068
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.924 0.061 1.708
16 0.709 0.930 0.152 1.791
17 0.704 0.917 0.156 1.778
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.725 0.919 0.055 1.700
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.916 0.164 1.783
27 0.710 0.929 0.152 1.791
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.930 0.152 1.792
37 0.704 0.917 0.165 1.785
38 0.724 0.921 0.056 1.701
39 0.706 0.918 0.149 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.958 0.489 2.076
43 1.236 2.969 0.005 4.210
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.243 2.949 0.010 4.203
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.933 0.009 4.190
56 1.235 2.974 0.005 4.214
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.154 0.006 0.000 0.161
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.137 0.004 0.000 0.141
74 0.959 2.258 0.008 3.224
75 1.472 3.755 0.005 5.231
76 1.474 3.754 0.006 5.234
77 1.474 3.751 0.006 5.231
78 1.472 3.754 0.005 5.230
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.003 5.053
--------------------------------------------------
tot 61.82 110.39 5.00 177.21
total amount of memory used by VASP MPI-rank0 810241. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9226. 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): 785.134
User time (sec): 783.390
System time (sec): 1.744
Elapsed time (sec): 785.514
Maximum memory used (kb): 1583748.
Average memory used (kb): N/A
Minor page faults: 177417
Major page faults: 0
Voluntary context switches: 9553