iterations/neb0_image02_iter27_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 14:13:07
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.104 0.537 0.308- 44 1.69 5 2.35 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 30 2.36 16 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.338 0.657 0.525- 76 1.61 43 1.62 78 1.62 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 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 13 2.36 33 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.36 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.64 27 2.35 6 2.36 38 2.39
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.742- 77 1.60 56 1.62 75 1.62 74 1.68
43 0.362 0.594 0.519- 11 1.62 26 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.69
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.598 0.747- 63 0.96 17 1.66
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.521- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.62 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.026 0.622 0.736- 48 0.96
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.943 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.724 0.640- 74 1.04
74 0.464 0.683 0.636- 73 1.04 42 1.68 11 1.68
75 0.806 0.674 0.721- 42 1.62
76 0.378 0.680 0.389- 11 1.61
77 0.559 0.681 0.877- 42 1.60
78 0.133 0.670 0.546- 11 1.62
79 0.433 0.792 0.660- 80 1.66
80 0.571 0.779 0.547- 79 1.66
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)
0.848088120 0.306886110 0.063225960
0.848387840 0.385089050 0.444656700
0.097973360 0.306843100 0.193025850
0.098213160 0.383025270 0.317963520
0.854710450 0.541004200 0.435468960
0.103579440 0.537275960 0.308339250
0.848918710 0.458169800 0.065266250
0.844549760 0.229075590 0.442024840
0.099324390 0.458253970 0.192895680
0.094494170 0.228386430 0.314166410
0.337854470 0.656931950 0.524625580
0.848307620 0.307497350 0.564427630
0.849154070 0.383337770 0.938982910
0.098269890 0.307762070 0.693482430
0.099217470 0.385757940 0.812231150
0.848696310 0.536963050 0.948774080
0.098647120 0.541175510 0.823172340
0.849926880 0.463961260 0.562411970
0.844607790 0.228316490 0.942662620
0.098851820 0.464508540 0.692978550
0.094611500 0.229145240 0.814992350
0.347967030 0.306859870 0.063270690
0.348703060 0.384838460 0.444226860
0.598040200 0.306846200 0.192876750
0.598846250 0.382983710 0.317802500
0.355023420 0.539931670 0.434092350
0.605468160 0.537695380 0.308277110
0.349849270 0.458103870 0.066078120
0.344612610 0.228917300 0.441932420
0.600042590 0.458433170 0.193630410
0.594577030 0.228398510 0.314027260
0.348125510 0.307299580 0.564417550
0.348993630 0.383378590 0.939355050
0.598217930 0.307642100 0.693305740
0.599043060 0.385557120 0.812412720
0.348136040 0.536622450 0.950055660
0.596874880 0.539648410 0.823693270
0.349453420 0.463532330 0.563226480
0.344499660 0.228294990 0.942756050
0.599921990 0.464071290 0.692584910
0.594532850 0.229077270 0.815047440
0.601767680 0.658519950 0.741949160
0.361624580 0.593599850 0.518585220
0.111669420 0.589600500 0.212202280
0.333635270 0.177708760 0.541376860
0.083404430 0.176717360 0.215996040
0.361685260 0.588698300 0.046324060
0.119212390 0.597812470 0.746990340
0.333463530 0.176688890 0.041097240
0.083662170 0.178217580 0.714768180
0.847513820 0.595176570 0.521481640
0.613947320 0.589325560 0.210660880
0.833544090 0.177936460 0.541648070
0.583635200 0.176713260 0.215893550
0.862133530 0.589312910 0.044514100
0.592228730 0.594451250 0.742517080
0.833653610 0.176739330 0.041068890
0.583545330 0.178129870 0.714886250
0.011867470 0.593270100 0.151837920
0.932849550 0.174656880 0.601823480
0.182466660 0.173235990 0.155851250
0.261686840 0.593317810 0.106075040
0.026079940 0.622452840 0.736036840
0.932603460 0.173320240 0.101350910
0.183057280 0.174799000 0.654735750
0.942548200 0.621044230 0.520596620
0.512921910 0.593311060 0.151267520
0.432826950 0.174413760 0.601615960
0.682610530 0.173254320 0.155662020
0.762265360 0.593455990 0.104710210
0.432513940 0.173234570 0.101265690
0.682929160 0.174792220 0.654793230
0.456416390 0.724063080 0.639707220
0.463505260 0.683226050 0.636154110
0.805712440 0.673661100 0.721399110
0.377821170 0.679809870 0.388950260
0.559049080 0.681056100 0.876753020
0.133055900 0.669621540 0.545597570
0.432769100 0.792439480 0.660452390
0.570846770 0.779150260 0.546810980
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)
0.84808812 0.30688611 0.06322596
0.84838784 0.38508905 0.44465670
0.09797336 0.30684310 0.19302585
0.09821316 0.38302527 0.31796352
0.85471045 0.54100420 0.43546896
0.10357944 0.53727596 0.30833925
0.84891871 0.45816980 0.06526625
0.84454976 0.22907559 0.44202484
0.09932439 0.45825397 0.19289568
0.09449417 0.22838643 0.31416641
0.33785447 0.65693195 0.52462558
0.84830762 0.30749735 0.56442763
0.84915407 0.38333777 0.93898291
0.09826989 0.30776207 0.69348243
0.09921747 0.38575794 0.81223115
0.84869631 0.53696305 0.94877408
0.09864712 0.54117551 0.82317234
0.84992688 0.46396126 0.56241197
0.84460779 0.22831649 0.94266262
0.09885182 0.46450854 0.69297855
0.09461150 0.22914524 0.81499235
0.34796703 0.30685987 0.06327069
0.34870306 0.38483846 0.44422686
0.59804020 0.30684620 0.19287675
0.59884625 0.38298371 0.31780250
0.35502342 0.53993167 0.43409235
0.60546816 0.53769538 0.30827711
0.34984927 0.45810387 0.06607812
0.34461261 0.22891730 0.44193242
0.60004259 0.45843317 0.19363041
0.59457703 0.22839851 0.31402726
0.34812551 0.30729958 0.56441755
0.34899363 0.38337859 0.93935505
0.59821793 0.30764210 0.69330574
0.59904306 0.38555712 0.81241272
0.34813604 0.53662245 0.95005566
0.59687488 0.53964841 0.82369327
0.34945342 0.46353233 0.56322648
0.34449966 0.22829499 0.94275605
0.59992199 0.46407129 0.69258491
0.59453285 0.22907727 0.81504744
0.60176768 0.65851995 0.74194916
0.36162458 0.59359985 0.51858522
0.11166942 0.58960050 0.21220228
0.33363527 0.17770876 0.54137686
0.08340443 0.17671736 0.21599604
0.36168526 0.58869830 0.04632406
0.11921239 0.59781247 0.74699034
0.33346353 0.17668889 0.04109724
0.08366217 0.17821758 0.71476818
0.84751382 0.59517657 0.52148164
0.61394732 0.58932556 0.21066088
0.83354409 0.17793646 0.54164807
0.58363520 0.17671326 0.21589355
0.86213353 0.58931291 0.04451410
0.59222873 0.59445125 0.74251708
0.83365361 0.17673933 0.04106889
0.58354533 0.17812987 0.71488625
0.01186747 0.59327010 0.15183792
0.93284955 0.17465688 0.60182348
0.18246666 0.17323599 0.15585125
0.26168684 0.59331781 0.10607504
0.02607994 0.62245284 0.73603684
0.93260346 0.17332024 0.10135091
0.18305728 0.17479900 0.65473575
0.94254820 0.62104423 0.52059662
0.51292191 0.59331106 0.15126752
0.43282695 0.17441376 0.60161596
0.68261053 0.17325432 0.15566202
0.76226536 0.59345599 0.10471021
0.43251394 0.17323457 0.10126569
0.68292916 0.17479222 0.65479323
0.45641639 0.72406308 0.63970722
0.46350526 0.68322605 0.63615411
0.80571244 0.67366110 0.72139911
0.37782117 0.67980987 0.38895026
0.55904908 0.68105610 0.87675302
0.13305590 0.66962154 0.54559757
0.43276910 0.79243948 0.66045239
0.57084677 0.77915026 0.54681098
position of ions in cartesian coordinates (Angst):
6.49898407 7.77225900 0.68519617
6.50128086 9.75284230 4.81886027
0.75077966 7.77116972 2.09187132
0.75261727 9.70057459 3.44585334
6.54973165 13.70158057 4.71929034
0.79373961 13.60715842 3.34155262
6.50534897 11.60369999 0.70730732
6.47186927 5.80161421 4.79033812
0.76113273 11.60583170 2.09046064
0.72411827 5.78416040 3.40470307
2.58901259 16.63758995 5.68550381
6.50066612 7.78773939 6.11684898
6.50715255 9.70848903 10.17600193
0.75305199 7.79444374 7.51544940
0.76031339 9.76978274 8.80236015
6.50364469 13.59923360 10.28211139
0.75594275 13.70591920 8.92093267
6.51307467 11.75037566 6.09500475
6.47231396 5.78238909 10.21587991
0.75751138 11.76423619 7.50998872
0.72501739 5.80337818 8.83228399
2.66650615 7.77159444 0.68568092
2.67214642 9.74649581 4.81420198
4.58284186 7.77124823 2.09025549
4.58901870 9.69952204 3.44410832
2.72057997 13.67441746 4.70437166
4.63976306 13.61778073 3.34087919
2.68092994 11.60203023 0.71610577
2.64080089 5.79760532 4.78933654
4.59818637 11.61037015 2.09842310
4.55630324 5.78446634 3.40319506
2.66772060 7.78273062 6.11673974
2.67437309 9.70952285 10.18003491
4.58420382 7.79140535 7.51353456
4.59052687 9.76469673 8.80432787
2.66780129 13.59060749 10.29600020
4.57391189 13.66724356 8.92657813
2.67789650 11.73951250 6.10383180
2.63993534 5.78184458 10.21689243
4.59726220 11.75316230 7.50572274
4.55596468 5.80165676 8.83288102
4.61140591 16.67780796 8.04069595
2.77116532 15.03362852 5.62004286
0.85573393 14.93234018 2.29969128
2.55668044 4.50068760 5.86704179
0.63913649 4.47557920 2.34080524
2.77163032 14.90949089 0.50202588
0.91353647 15.14031818 8.09532853
2.55536438 4.47485817 0.44538148
0.64111157 4.51357407 7.74612861
6.49458315 15.07356085 5.65143212
4.70473971 14.92537700 2.28298673
6.38753172 4.50645437 5.86998096
4.47245490 4.47547537 2.33969453
6.60661545 14.92505662 0.48241088
4.53830798 15.05519125 8.04685065
6.38837098 4.47613562 0.44507424
4.47176622 4.51135271 7.74740816
0.09094161 15.02527721 1.64550702
7.14851939 4.42339507 6.52211753
1.39826026 4.38740933 1.68900052
2.00533242 15.02648552 1.14956279
0.19985319 15.76436512 7.97662260
7.14663357 4.38954306 1.09836616
1.40278624 4.42699443 7.09554155
7.22284111 15.72869038 5.64184093
3.93057189 15.02631457 1.63932544
3.31679620 4.41723777 6.51986858
5.23091275 4.38787356 1.68694978
5.84131568 15.02998509 1.13477177
3.31439757 4.38737337 1.09744261
5.23335445 4.42682272 7.09616448
3.49756444 18.33776638 6.93267347
3.55188716 17.30351959 6.89416749
6.17425500 17.06127575 7.81798972
2.89528141 17.21700073 4.21515509
4.28404900 17.24856300 9.50160043
1.01962067 16.95896905 5.91278272
3.31635289 20.06948076 7.15749427
4.37445588 19.73291531 5.92593276
--------------------------------------------------------------------------------------------------------
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 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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 2344
Maximum index for augmentation-charges 4214 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2089577E+04 (-0.1160804E+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 = 22054.05770093
-Hartree energ DENC = -36236.61019205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77803043
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01798740
eigenvalues EBANDS = -537.75405629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.57682331 eV
energy without entropy = 2089.55883591 energy(sigma->0) = 2089.57082751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231390E+04 (-0.2143851E+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 = 22054.05770093
-Hartree energ DENC = -36236.61019205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77803043
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00681104
eigenvalues EBANDS = -2769.13320788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.81350464 eV
energy without entropy = -141.82031568 energy(sigma->0) = -141.81577499
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3203778E+03 (-0.3163647E+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 = 22054.05770093
-Hartree energ DENC = -36236.61019205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77803043
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03089777
eigenvalues EBANDS = -3089.47329771
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.19130328 eV
energy without entropy = -462.16040551 energy(sigma->0) = -462.18100402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1365404E+02 (-0.1350571E+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 = 22054.05770093
-Hartree energ DENC = -36236.61019205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77803043
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03035594
eigenvalues EBANDS = -3103.12787668
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.84534042 eV
energy without entropy = -475.81498448 energy(sigma->0) = -475.83522177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.5118637E+00 (-0.5115000E+00)
number of electron 325.9999814 magnetization
augmentation part 12.3580139 magnetization
Broyden mixing:
rms(total) = 0.43406E+01 rms(broyden)= 0.43375E+01
rms(prec ) = 0.45458E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36236.61019205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.77803043
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03050171
eigenvalues EBANDS = -3103.63959465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.35720416 eV
energy without entropy = -476.32670245 energy(sigma->0) = -476.34703692
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.2013244E+02 (-0.1738029E+02)
number of electron 325.9999853 magnetization
augmentation part 7.8854562 magnetization
Broyden mixing:
rms(total) = 0.40840E+01 rms(broyden)= 0.40821E+01
rms(prec ) = 0.44817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5439
0.5439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36623.70018198
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.09049465
PAW double counting = 19955.20961758 -19286.81565470
entropy T*S EENTRO = 0.01900067
eigenvalues EBANDS = -2716.96761104
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.22475969 eV
energy without entropy = -456.24376035 energy(sigma->0) = -456.23109324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.3732214E+01 (-0.4265062E+01)
number of electron 325.9999838 magnetization
augmentation part 9.6196204 magnetization
Broyden mixing:
rms(total) = 0.21988E+01 rms(broyden)= 0.21963E+01
rms(prec ) = 0.23409E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7631
1.1616 0.3646
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36662.47122481
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.50235865
PAW double counting = 23603.32454568 -22932.87956305
entropy T*S EENTRO = -0.02207715
eigenvalues EBANDS = -2674.88616057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.49254611 eV
energy without entropy = -452.47046896 energy(sigma->0) = -452.48518706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7021891E+01 (-0.9794635E+00)
number of electron 325.9999839 magnetization
augmentation part 9.6494747 magnetization
Broyden mixing:
rms(total) = 0.12860E+01 rms(broyden)= 0.12859E+01
rms(prec ) = 0.14245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1138
0.4045 0.9458 1.9912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36708.41341333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.35711178
PAW double counting = 29089.45034783 -28419.95698522
entropy T*S EENTRO = -0.01516386
eigenvalues EBANDS = -2625.83212727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47065494 eV
energy without entropy = -445.45549108 energy(sigma->0) = -445.46560032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.2606723E+01 (-0.5957996E+01)
number of electron 325.9999829 magnetization
augmentation part 8.2168185 magnetization
Broyden mixing:
rms(total) = 0.19518E+01 rms(broyden)= 0.19467E+01
rms(prec ) = 0.21827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9109
1.9026 1.0016 0.3698 0.3698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36732.76366061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85133339
PAW double counting = 34823.95319888 -34155.64471482
entropy T*S EENTRO = -0.08099770
eigenvalues EBANDS = -2609.33211259
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.07737831 eV
energy without entropy = -447.99638060 energy(sigma->0) = -448.05037907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1876
total energy-change (2. order) : 0.2234340E+01 (-0.1836165E+01)
number of electron 325.9999834 magnetization
augmentation part 8.8671033 magnetization
Broyden mixing:
rms(total) = 0.98362E+00 rms(broyden)= 0.97975E+00
rms(prec ) = 0.10226E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
1.9133 0.9930 0.3499 0.2490 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36739.35900387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.05784661
PAW double counting = 34593.69398579 -33924.82704977
entropy T*S EENTRO = 0.00320108
eigenvalues EBANDS = -2600.35159370
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.84303871 eV
energy without entropy = -445.84623980 energy(sigma->0) = -445.84410574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1224447E+00 (-0.2493872E-01)
number of electron 325.9999833 magnetization
augmentation part 8.9091074 magnetization
Broyden mixing:
rms(total) = 0.94848E+00 rms(broyden)= 0.94833E+00
rms(prec ) = 0.99075E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8041
1.8973 0.9280 0.6024 0.6024 0.3973 0.3973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36739.06795467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.18010486
PAW double counting = 34613.25775597 -33944.36705170
entropy T*S EENTRO = 0.00331054
eigenvalues EBANDS = -2600.66633418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.72059406 eV
energy without entropy = -445.72390459 energy(sigma->0) = -445.72169757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1884794E+00 (-0.1249572E-01)
number of electron 325.9999835 magnetization
augmentation part 8.8515878 magnetization
Broyden mixing:
rms(total) = 0.86452E+00 rms(broyden)= 0.86450E+00
rms(prec ) = 0.90830E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0515
1.5496 1.5496 1.4376 1.4376 0.4685 0.4685 0.4494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36743.90925316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62133165
PAW double counting = 34357.29101425 -33688.48058384
entropy T*S EENTRO = 0.00341676
eigenvalues EBANDS = -2595.99761544
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53211464 eV
energy without entropy = -445.53553140 energy(sigma->0) = -445.53325356
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.1521422E+00 (-0.7632818E-01)
number of electron 325.9999833 magnetization
augmentation part 8.8151215 magnetization
Broyden mixing:
rms(total) = 0.63219E+00 rms(broyden)= 0.63197E+00
rms(prec ) = 0.68558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
2.5155 2.5155 0.9572 0.9572 0.5193 0.5193 0.4778 0.4778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36745.75263089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.83865624
PAW double counting = 33594.38933539 -32925.45029582
entropy T*S EENTRO = 0.01590078
eigenvalues EBANDS = -2595.36051324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37997240 eV
energy without entropy = -445.39587319 energy(sigma->0) = -445.38527266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1478701E+00 (-0.5165123E-01)
number of electron 325.9999836 magnetization
augmentation part 8.8070431 magnetization
Broyden mixing:
rms(total) = 0.62974E+00 rms(broyden)= 0.62955E+00
rms(prec ) = 0.67692E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0318
2.2973 2.2973 0.8745 0.8745 0.9337 0.6407 0.4649 0.4649 0.4380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36748.35551017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.57870611
PAW double counting = 33547.88715196 -32878.86324253
entropy T*S EENTRO = 0.01306276
eigenvalues EBANDS = -2593.43184556
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23210229 eV
energy without entropy = -445.24516506 energy(sigma->0) = -445.23645655
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.4184832E+00 (-0.2342416E-01)
number of electron 325.9999835 magnetization
augmentation part 8.8381004 magnetization
Broyden mixing:
rms(total) = 0.45972E+00 rms(broyden)= 0.45970E+00
rms(prec ) = 0.50883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9904
2.2751 2.2751 0.8801 0.8801 0.8577 0.8577 0.4636 0.4636 0.4756 0.4756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36747.80887414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98139515
PAW double counting = 33853.15689112 -33183.93895586
entropy T*S EENTRO = 0.00415573
eigenvalues EBANDS = -2593.14780629
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.81361914 eV
energy without entropy = -444.81777487 energy(sigma->0) = -444.81500439
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1332586E+00 (-0.8377362E-02)
number of electron 325.9999835 magnetization
augmentation part 8.8850270 magnetization
Broyden mixing:
rms(total) = 0.41553E+00 rms(broyden)= 0.41552E+00
rms(prec ) = 0.46471E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9740
2.5314 1.4046 1.4046 0.9636 0.9636 0.6713 0.6713 0.7040 0.4591 0.4703
0.4703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36747.94288721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82152630
PAW double counting = 33883.18640478 -33213.89764256
entropy T*S EENTRO = 0.01592966
eigenvalues EBANDS = -2592.80326665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.68036054 eV
energy without entropy = -444.69629021 energy(sigma->0) = -444.68567043
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2288
total energy-change (2. order) : 0.1555475E+00 (-0.1785400E-02)
number of electron 325.9999835 magnetization
augmentation part 8.9055860 magnetization
Broyden mixing:
rms(total) = 0.36170E+00 rms(broyden)= 0.36170E+00
rms(prec ) = 0.40889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1139
2.4978 2.0097 2.0097 1.1229 1.1229 0.9796 0.8211 0.8211 0.4868 0.4868
0.5045 0.5045
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36751.99560562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80355655
PAW double counting = 34181.99238741 -33512.67756931
entropy T*S EENTRO = 0.01141168
eigenvalues EBANDS = -2588.59856891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52481307 eV
energy without entropy = -444.53622475 energy(sigma->0) = -444.52861696
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2320
total energy-change (2. order) :-0.2128484E-01 (-0.3383936E+00)
number of electron 325.9999839 magnetization
augmentation part 9.4949416 magnetization
Broyden mixing:
rms(total) = 0.10024E+01 rms(broyden)= 0.99382E+00
rms(prec ) = 0.10809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9880
2.4703 1.7662 1.7662 1.0214 1.0214 1.1656 0.6940 0.6940 0.6185 0.4811
0.4811 0.4769 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36761.67144442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.44112089
PAW double counting = 34594.82770126 -33925.35816120
entropy T*S EENTRO = -0.05420597
eigenvalues EBANDS = -2578.67068361
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54609791 eV
energy without entropy = -444.49189195 energy(sigma->0) = -444.52802926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.3806666E+00 (-0.1476370E+00)
number of electron 325.9999835 magnetization
augmentation part 9.1673363 magnetization
Broyden mixing:
rms(total) = 0.18310E+00 rms(broyden)= 0.17158E+00
rms(prec ) = 0.17589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9384
2.4606 1.8274 1.8274 1.1567 0.9088 0.9088 0.7062 0.7062 0.6393 0.4787
0.4787 0.4687 0.2854 0.2854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36758.68116840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49017461
PAW double counting = 34691.81890710 -34022.32795096
entropy T*S EENTRO = -0.02244980
eigenvalues EBANDS = -2581.38251899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16543129 eV
energy without entropy = -444.14298150 energy(sigma->0) = -444.15794803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1142256E+00 (-0.2396365E-02)
number of electron 325.9999835 magnetization
augmentation part 9.1314444 magnetization
Broyden mixing:
rms(total) = 0.99093E-01 rms(broyden)= 0.96751E-01
rms(prec ) = 0.10045E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0010
2.4314 1.9268 1.9268 1.3475 0.9831 0.9831 0.9962 0.9962 0.5851 0.5851
0.5979 0.4733 0.4793 0.4793 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36757.86035676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39563162
PAW double counting = 34715.98639994 -34046.48596706
entropy T*S EENTRO = -0.02011022
eigenvalues EBANDS = -2582.23482956
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27965692 eV
energy without entropy = -444.25954670 energy(sigma->0) = -444.27295351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.2433833E-01 (-0.1526723E-02)
number of electron 325.9999835 magnetization
augmentation part 9.1271784 magnetization
Broyden mixing:
rms(total) = 0.52196E-01 rms(broyden)= 0.51644E-01
rms(prec ) = 0.61917E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0571
2.1734 2.1734 2.3734 1.8573 1.0004 1.0004 1.0954 1.0954 0.6840 0.6840
0.5597 0.5597 0.4828 0.4828 0.4673 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36757.23317065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27060343
PAW double counting = 34745.38551476 -34075.81080185
entropy T*S EENTRO = -0.02265599
eigenvalues EBANDS = -2582.83306009
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30399524 eV
energy without entropy = -444.28133926 energy(sigma->0) = -444.29644325
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3810242E-02 (-0.9333359E-03)
number of electron 325.9999835 magnetization
augmentation part 9.1476572 magnetization
Broyden mixing:
rms(total) = 0.52501E-01 rms(broyden)= 0.52460E-01
rms(prec ) = 0.55177E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0745
2.1380 2.1380 2.4977 2.1836 0.9687 0.9687 1.1112 1.1112 0.8400 0.8400
0.5979 0.5979 0.6197 0.4799 0.4799 0.4711 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36760.24665916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23675233
PAW double counting = 34871.77063431 -34202.16081263
entropy T*S EENTRO = -0.01987176
eigenvalues EBANDS = -2579.81980322
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30018500 eV
energy without entropy = -444.28031325 energy(sigma->0) = -444.29356108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2651183E-02 (-0.3170551E-03)
number of electron 325.9999835 magnetization
augmentation part 9.1529427 magnetization
Broyden mixing:
rms(total) = 0.40125E-01 rms(broyden)= 0.40117E-01
rms(prec ) = 0.42372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0436
2.1445 2.1445 2.4945 2.1111 0.9658 0.9658 1.1516 1.1516 0.8648 0.8648
0.5879 0.5879 0.4799 0.4799 0.5833 0.4688 0.5156 0.2233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36762.13107076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29465077
PAW double counting = 34855.54207578 -34185.93352926
entropy T*S EENTRO = -0.01942493
eigenvalues EBANDS = -2577.99511292
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30283619 eV
energy without entropy = -444.28341126 energy(sigma->0) = -444.29636121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.8196272E-03 (-0.4993913E-04)
number of electron 325.9999835 magnetization
augmentation part 9.1491407 magnetization
Broyden mixing:
rms(total) = 0.36842E-01 rms(broyden)= 0.36842E-01
rms(prec ) = 0.39287E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0647
2.5220 2.1452 2.1452 1.7500 1.2962 1.2962 0.9916 0.9916 1.0214 1.0214
0.7644 0.7644 0.6208 0.6208 0.6239 0.4802 0.4802 0.4707 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36762.89297372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32476353
PAW double counting = 34861.95711445 -34192.36025769
entropy T*S EENTRO = -0.01946466
eigenvalues EBANDS = -2577.25241285
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30365581 eV
energy without entropy = -444.28419115 energy(sigma->0) = -444.29716759
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.5082553E-03 (-0.2365747E-04)
number of electron 325.9999835 magnetization
augmentation part 9.1514282 magnetization
Broyden mixing:
rms(total) = 0.22230E-01 rms(broyden)= 0.22200E-01
rms(prec ) = 0.23730E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1397
2.1271 2.1271 2.5982 2.5982 2.0484 0.9848 0.9848 1.3047 1.0652 1.0652
0.8341 0.8341 0.6244 0.6244 0.4801 0.4801 0.6591 0.6591 0.4708 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36763.70698100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34694595
PAW double counting = 34880.08941233 -34210.50006955
entropy T*S EENTRO = -0.01899507
eigenvalues EBANDS = -2576.45405187
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30416407 eV
energy without entropy = -444.28516900 energy(sigma->0) = -444.29783238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2555406E-02 (-0.1429194E-03)
number of electron 325.9999835 magnetization
augmentation part 9.1575135 magnetization
Broyden mixing:
rms(total) = 0.14706E-01 rms(broyden)= 0.14365E-01
rms(prec ) = 0.15628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1225
2.9605 2.1172 2.1172 2.4698 0.9868 0.9868 1.3755 1.3755 1.1904 1.1904
0.8273 0.8273 0.9128 0.6236 0.6236 0.4801 0.4801 0.6664 0.6664 0.4708
0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36766.34662365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41175308
PAW double counting = 34890.29291830 -34220.71940141
entropy T*S EENTRO = -0.01963050
eigenvalues EBANDS = -2573.86531043
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30671947 eV
energy without entropy = -444.28708898 energy(sigma->0) = -444.30017597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1963861E-03 (-0.3187509E-04)
number of electron 325.9999835 magnetization
augmentation part 9.1570305 magnetization
Broyden mixing:
rms(total) = 0.12135E-01 rms(broyden)= 0.12124E-01
rms(prec ) = 0.13356E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0955
2.9346 2.4472 2.1146 2.1146 1.3914 1.3914 1.2827 1.2827 0.9876 0.9876
0.8270 0.8270 0.8641 0.6208 0.6208 0.6267 0.6267 0.4801 0.4801 0.4712
0.4998 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36766.48484248
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40721210
PAW double counting = 34887.82223522 -34218.24561441
entropy T*S EENTRO = -0.01958131
eigenvalues EBANDS = -2573.72590012
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30691586 eV
energy without entropy = -444.28733456 energy(sigma->0) = -444.30038876
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) : 0.1528275E-04 (-0.4002019E-05)
number of electron 325.9999835 magnetization
augmentation part 9.1571160 magnetization
Broyden mixing:
rms(total) = 0.98536E-02 rms(broyden)= 0.98534E-02
rms(prec ) = 0.11002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1240
3.1636 2.5644 2.1162 2.1162 1.4183 1.4183 0.9883 0.9883 1.2207 1.2207
0.9879 0.9879 0.8769 0.8769 0.6327 0.6327 0.4801 0.4801 0.6952 0.6952
0.4709 0.5973 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36766.48385350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40289279
PAW double counting = 34885.24760020 -34215.67028193
entropy T*S EENTRO = -0.01949436
eigenvalues EBANDS = -2573.72333892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30690058 eV
energy without entropy = -444.28740622 energy(sigma->0) = -444.30040246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3227984E-03 (-0.5710890E-05)
number of electron 325.9999835 magnetization
augmentation part 9.1568819 magnetization
Broyden mixing:
rms(total) = 0.89063E-02 rms(broyden)= 0.89057E-02
rms(prec ) = 0.99309E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1661
3.1927 2.1104 2.1104 2.5786 2.2015 2.2015 0.9877 0.9877 1.0921 1.0921
1.1030 1.1030 0.8395 0.7673 0.7673 0.6436 0.6436 0.6535 0.6535 0.4801
0.4801 0.6030 0.4709 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36766.92741949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40603141
PAW double counting = 34876.90087869 -34207.32572354
entropy T*S EENTRO = -0.01949704
eigenvalues EBANDS = -2573.28106855
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30722338 eV
energy without entropy = -444.28772634 energy(sigma->0) = -444.30072436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.2685316E-03 (-0.5826930E-05)
number of electron 325.9999835 magnetization
augmentation part 9.1555709 magnetization
Broyden mixing:
rms(total) = 0.45448E-02 rms(broyden)= 0.45187E-02
rms(prec ) = 0.50399E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
3.3951 2.6475 2.1119 2.1119 2.0544 2.0544 0.9878 0.9878 1.1594 1.1594
0.9736 0.9736 0.8998 0.8998 0.9191 0.9191 0.6314 0.6314 0.4801 0.4801
0.6853 0.6853 0.4709 0.5925 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36767.21151288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40227131
PAW double counting = 34868.61805832 -34199.04348737
entropy T*S EENTRO = -0.01927571
eigenvalues EBANDS = -2572.99312073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30749191 eV
energy without entropy = -444.28821620 energy(sigma->0) = -444.30106667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1328
total energy-change (2. order) :-0.1382763E-03 (-0.2217331E-05)
number of electron 325.9999835 magnetization
augmentation part 9.1557416 magnetization
Broyden mixing:
rms(total) = 0.52232E-02 rms(broyden)= 0.52231E-02
rms(prec ) = 0.58190E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
4.2096 2.1156 2.1156 2.4398 2.4398 1.4677 1.4677 1.5259 1.5259 0.9875
0.9875 1.1016 1.1016 0.9903 0.8249 0.8249 0.8018 0.6859 0.6859 0.6345
0.6345 0.4801 0.4801 0.4709 0.6067 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36767.40676448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40511534
PAW double counting = 34870.35779858 -34200.78414300
entropy T*S EENTRO = -0.01930291
eigenvalues EBANDS = -2572.79990885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30763018 eV
energy without entropy = -444.28832727 energy(sigma->0) = -444.30119588
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1108455E-03 (-0.5509833E-05)
number of electron 325.9999835 magnetization
augmentation part 9.1556416 magnetization
Broyden mixing:
rms(total) = 0.64777E-02 rms(broyden)= 0.64769E-02
rms(prec ) = 0.71276E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2202
4.8212 2.1159 2.1159 2.6243 2.3476 1.5520 1.5520 0.9876 0.9876 1.3341
1.3341 1.0983 1.0983 0.8280 0.8280 0.8922 0.8922 0.6906 0.6906 0.6348
0.6348 0.4801 0.4801 0.4709 0.6377 0.5937 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36767.70106295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40920488
PAW double counting = 34871.57290180 -34201.99954658
entropy T*S EENTRO = -0.01933563
eigenvalues EBANDS = -2572.50947769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30774103 eV
energy without entropy = -444.28840540 energy(sigma->0) = -444.30129582
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2239351E-04 (-0.6203827E-06)
number of electron 325.9999835 magnetization
augmentation part 9.1558203 magnetization
Broyden mixing:
rms(total) = 0.62359E-02 rms(broyden)= 0.62357E-02
rms(prec ) = 0.69461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2289
4.8811 2.4930 2.4930 2.1141 2.1141 1.7270 1.7270 0.9876 0.9876 1.1265
1.1265 1.2486 1.2486 0.9806 0.9806 0.8038 0.8038 0.8217 0.8217 0.6989
0.6989 0.6334 0.6334 0.4801 0.4801 0.4709 0.6047 0.2234
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36767.74835102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40717599
PAW double counting = 34873.18961493 -34203.61570680
entropy T*S EENTRO = -0.01934301
eigenvalues EBANDS = -2572.46072865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30776342 eV
energy without entropy = -444.28842041 energy(sigma->0) = -444.30131575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.9191353E-05 (-0.1546420E-05)
number of electron 325.9999835 magnetization
augmentation part 9.1558203 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22054.05770093
-Hartree energ DENC = -36767.75271455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40582948
PAW double counting = 34872.30598028 -34202.73149080
entropy T*S EENTRO = -0.01926039
eigenvalues EBANDS = -2572.45569177
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30777261 eV
energy without entropy = -444.28851222 energy(sigma->0) = -444.30135248
--------------------------------------------------------------------------------------------------------
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 -89.6164 2 -89.6629 3 -89.6175 4 -89.6308 5 -89.7537
6 -89.7724 7 -89.5001 8 -89.9635 9 -89.5029 10 -89.9557
11 -90.5402 12 -89.5931 13 -89.6323 14 -89.5986 15 -89.6770
16 -89.7509 17 -89.7652 18 -89.5990 19 -89.9524 20 -89.6087
21 -89.9632 22 -89.6151 23 -89.6756 24 -89.6165 25 -89.6272
26 -89.9007 27 -89.7361 28 -89.4717 29 -89.9663 30 -89.4859
31 -89.9561 32 -89.5977 33 -89.6310 34 -89.5986 35 -89.6786
36 -89.6998 37 -89.8747 38 -89.6304 39 -89.9527 40 -89.6329
41 -89.9630 42 -90.4733 43 -76.6663 44 -76.5870 45 -76.7551
46 -76.7576 47 -76.5099 48 -76.3557 49 -76.7561 50 -76.7576
51 -76.3208 52 -76.5374 53 -76.7515 54 -76.7548 55 -76.5581
56 -76.5741 57 -76.7561 58 -76.7532 59 -39.7888 60 -40.0590
61 -40.0903 62 -39.7257 63 -40.5223 64 -40.0862 65 -40.0645
66 -40.1997 67 -39.7016 68 -40.0646 69 -40.0869 70 -39.7309
71 -40.0888 72 -40.0585 73 -38.5435 74 -68.3214 75 -80.7578
76 -80.4773 77 -80.5215 78 -81.0747 79 -79.7470 80 -79.5758
E-fermi : -0.6087 XC(G=0): -5.5717 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.3062 2.00000
2 -25.0515 2.00000
3 -24.5340 2.00000
4 -24.5053 2.00000
5 -23.8446 2.00000
6 -21.4939 2.00000
7 -21.4502 2.00000
8 -21.3550 2.00000
9 -20.9607 2.00000
10 -20.9604 2.00000
11 -20.9580 2.00000
12 -20.9573 2.00000
13 -20.8733 2.00000
14 -20.8319 2.00000
15 -20.7813 2.00000
16 -20.7504 2.00000
17 -20.7144 2.00000
18 -20.6595 2.00000
19 -20.5786 2.00000
20 -20.5203 2.00000
21 -20.4600 2.00000
22 -20.2031 2.00000
23 -16.4363 2.00000
24 -12.1393 2.00000
25 -11.4715 2.00000
26 -11.1520 2.00000
27 -11.0632 2.00000
28 -10.7776 2.00000
29 -10.7550 2.00000
30 -10.5136 2.00000
31 -10.4586 2.00000
32 -10.2623 2.00000
33 -10.2321 2.00000
34 -10.1181 2.00000
35 -10.1054 2.00000
36 -10.0162 2.00000
37 -10.0125 2.00000
38 -9.8736 2.00000
39 -9.8250 2.00000
40 -9.8170 2.00000
41 -9.5351 2.00000
42 -9.4981 2.00000
43 -9.4202 2.00000
44 -9.3991 2.00000
45 -9.2809 2.00000
46 -9.1877 2.00000
47 -9.1026 2.00000
48 -8.9381 2.00000
49 -8.8647 2.00000
50 -8.6972 2.00000
51 -8.6447 2.00000
52 -8.5098 2.00000
53 -8.4625 2.00000
54 -8.2687 2.00000
55 -8.1722 2.00000
56 -8.0368 2.00000
57 -7.9284 2.00000
58 -7.7933 2.00000
59 -7.6123 2.00000
60 -7.5808 2.00000
61 -7.4921 2.00000
62 -7.4463 2.00000
63 -7.4043 2.00000
64 -7.3838 2.00000
65 -7.0931 2.00000
66 -7.0371 2.00000
67 -6.9409 2.00000
68 -6.8960 2.00000
69 -6.8436 2.00000
70 -6.8019 2.00000
71 -6.7450 2.00000
72 -6.6942 2.00000
73 -6.6177 2.00000
74 -6.6100 2.00000
75 -6.5399 2.00000
76 -6.4657 2.00000
77 -6.3611 2.00000
78 -6.2461 2.00000
79 -6.1919 2.00000
80 -6.1152 2.00000
81 -6.0533 2.00000
82 -5.9116 2.00000
83 -5.8088 2.00000
84 -5.7015 2.00000
85 -5.6395 2.00000
86 -5.5645 2.00000
87 -5.5200 2.00000
88 -5.5026 2.00000
89 -5.4790 2.00000
90 -5.4305 2.00000
91 -5.3532 2.00000
92 -5.2350 2.00000
93 -5.2221 2.00000
94 -5.1180 2.00000
95 -5.0104 2.00000
96 -4.9236 2.00000
97 -4.8901 2.00000
98 -4.8192 2.00000
99 -4.7821 2.00000
100 -4.7803 2.00000
101 -4.7540 2.00000
102 -4.7193 2.00000
103 -4.6036 2.00000
104 -4.5620 2.00000
105 -4.5147 2.00000
106 -4.4798 2.00000
107 -4.4664 2.00000
108 -4.4349 2.00000
109 -4.4144 2.00000
110 -4.3987 2.00000
111 -4.3611 2.00000
112 -4.3206 2.00000
113 -4.2724 2.00000
114 -4.2207 2.00000
115 -4.2015 2.00000
116 -4.1739 2.00000
117 -4.1307 2.00000
118 -4.0703 2.00000
119 -3.9994 2.00000
120 -3.9582 2.00000
121 -3.9426 2.00000
122 -3.8833 2.00000
123 -3.8744 2.00000
124 -3.8497 2.00000
125 -3.7883 2.00000
126 -3.5668 2.00000
127 -3.5136 2.00000
128 -3.4972 2.00000
129 -3.4896 2.00000
130 -3.4000 2.00000
131 -3.3376 2.00000
132 -3.2927 2.00000
133 -3.2585 2.00000
134 -3.2385 2.00000
135 -3.2286 2.00000
136 -2.9747 2.00000
137 -2.9329 2.00000
138 -2.5826 2.00000
139 -2.4447 2.00000
140 -2.4222 2.00000
141 -2.3399 2.00000
142 -2.2413 2.00000
143 -2.2258 2.00000
144 -2.1199 2.00000
145 -2.1113 2.00000
146 -2.1039 2.00000
147 -2.0698 2.00000
148 -2.0303 2.00000
149 -2.0271 2.00000
150 -2.0100 2.00000
151 -1.9953 2.00000
152 -1.9425 2.00000
153 -1.8692 2.00000
154 -1.8452 2.00000
155 -1.7393 2.00000
156 -1.7242 2.00000
157 -1.5871 2.00000
158 -1.5567 2.00000
159 -1.4403 2.00000
160 -1.2307 2.00010
161 -1.0187 2.01356
162 -0.7687 1.98002
163 -0.5414 0.46461
164 -0.4493 0.02147
165 0.5264 -0.00000
166 0.8484 -0.00000
167 0.8538 -0.00000
168 0.9168 -0.00000
169 0.9232 -0.00000
170 0.9285 -0.00000
171 1.1019 -0.00000
172 1.1263 -0.00000
173 1.1561 -0.00000
174 1.2165 -0.00000
175 1.2672 -0.00000
176 1.4231 -0.00000
177 1.4382 -0.00000
178 1.5885 -0.00000
179 1.7522 -0.00000
180 1.7877 -0.00000
181 1.9113 -0.00000
182 1.9166 -0.00000
183 2.2822 -0.00000
184 2.2881 -0.00000
185 2.3623 -0.00000
186 2.4403 -0.00000
187 2.4469 -0.00000
188 2.4857 -0.00000
189 2.6098 -0.00000
190 2.6583 -0.00000
191 2.6755 -0.00000
192 2.6996 -0.00000
193 2.7310 -0.00000
194 2.7536 -0.00000
195 2.7663 -0.00000
196 3.0273 -0.00000
197 3.0331 -0.00000
198 3.0970 -0.00000
199 3.1993 -0.00000
200 3.3715 -0.00000
201 3.3847 -0.00000
202 3.3939 -0.00000
203 3.4167 -0.00000
204 3.4367 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.3051 2.00000
2 -25.0513 2.00000
3 -24.5333 2.00000
4 -24.5049 2.00000
5 -23.8443 2.00000
6 -21.3368 2.00000
7 -21.3344 2.00000
8 -21.3032 2.00000
9 -21.3010 2.00000
10 -21.1955 2.00000
11 -21.1666 2.00000
12 -20.8723 2.00000
13 -20.8271 2.00000
14 -20.7204 2.00000
15 -20.6606 2.00000
16 -20.6414 2.00000
17 -20.6390 2.00000
18 -20.6022 2.00000
19 -20.5994 2.00000
20 -20.5761 2.00000
21 -20.3809 2.00000
22 -20.3441 2.00000
23 -16.4358 2.00000
24 -11.6146 2.00000
25 -11.6042 2.00000
26 -11.0242 2.00000
27 -10.9752 2.00000
28 -10.8179 2.00000
29 -10.7221 2.00000
30 -10.6156 2.00000
31 -10.5987 2.00000
32 -10.5772 2.00000
33 -10.4377 2.00000
34 -10.3793 2.00000
35 -10.3042 2.00000
36 -10.1644 2.00000
37 -10.0921 2.00000
38 -10.0629 2.00000
39 -10.0331 2.00000
40 -9.6280 2.00000
41 -9.5867 2.00000
42 -9.4644 2.00000
43 -9.3952 2.00000
44 -9.3411 2.00000
45 -9.2737 2.00000
46 -9.1737 2.00000
47 -9.1701 2.00000
48 -9.1558 2.00000
49 -9.1005 2.00000
50 -8.5799 2.00000
51 -8.4819 2.00000
52 -8.4417 2.00000
53 -8.2332 2.00000
54 -8.2289 2.00000
55 -8.1530 2.00000
56 -8.0818 2.00000
57 -7.9484 2.00000
58 -7.8408 2.00000
59 -7.6314 2.00000
60 -7.3552 2.00000
61 -7.3382 2.00000
62 -7.3046 2.00000
63 -7.2887 2.00000
64 -7.2037 2.00000
65 -7.1674 2.00000
66 -7.1233 2.00000
67 -6.9676 2.00000
68 -6.8748 2.00000
69 -6.8346 2.00000
70 -6.6542 2.00000
71 -6.5476 2.00000
72 -6.4455 2.00000
73 -6.4286 2.00000
74 -6.3195 2.00000
75 -6.2378 2.00000
76 -6.1722 2.00000
77 -5.9779 2.00000
78 -5.8517 2.00000
79 -5.8257 2.00000
80 -5.7676 2.00000
81 -5.7454 2.00000
82 -5.7156 2.00000
83 -5.6752 2.00000
84 -5.6367 2.00000
85 -5.5921 2.00000
86 -5.5333 2.00000
87 -5.4339 2.00000
88 -5.3953 2.00000
89 -5.2552 2.00000
90 -5.2419 2.00000
91 -5.2261 2.00000
92 -5.1981 2.00000
93 -5.1542 2.00000
94 -5.1377 2.00000
95 -5.0929 2.00000
96 -4.9899 2.00000
97 -4.9603 2.00000
98 -4.8982 2.00000
99 -4.8823 2.00000
100 -4.8289 2.00000
101 -4.7837 2.00000
102 -4.7624 2.00000
103 -4.7539 2.00000
104 -4.7063 2.00000
105 -4.6831 2.00000
106 -4.6635 2.00000
107 -4.5570 2.00000
108 -4.5112 2.00000
109 -4.4568 2.00000
110 -4.4030 2.00000
111 -4.3693 2.00000
112 -4.3437 2.00000
113 -4.3238 2.00000
114 -4.2778 2.00000
115 -4.2385 2.00000
116 -4.1323 2.00000
117 -4.1111 2.00000
118 -4.0827 2.00000
119 -4.0712 2.00000
120 -4.0054 2.00000
121 -3.9998 2.00000
122 -3.9026 2.00000
123 -3.8601 2.00000
124 -3.8437 2.00000
125 -3.7578 2.00000
126 -3.7211 2.00000
127 -3.6828 2.00000
128 -3.6564 2.00000
129 -3.6099 2.00000
130 -3.5964 2.00000
131 -3.4742 2.00000
132 -3.4298 2.00000
133 -3.2642 2.00000
134 -3.2229 2.00000
135 -3.1413 2.00000
136 -3.1188 2.00000
137 -3.0462 2.00000
138 -3.0434 2.00000
139 -2.8830 2.00000
140 -2.8702 2.00000
141 -2.8601 2.00000
142 -2.8108 2.00000
143 -2.7028 2.00000
144 -2.6564 2.00000
145 -2.5771 2.00000
146 -2.4929 2.00000
147 -2.4288 2.00000
148 -2.2232 2.00000
149 -2.1136 2.00000
150 -2.1096 2.00000
151 -2.0234 2.00000
152 -2.0063 2.00000
153 -1.9768 2.00000
154 -1.9536 2.00000
155 -1.9323 2.00000
156 -1.8230 2.00000
157 -1.8149 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28013.47739-33410.46276 27450.97745 51.14579 -42.82845 -133.49529
Hartree 32439.81785-27141.67511 31467.67085 51.47304 -58.33403 -84.58935
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Total -3.1886827 -16.2868855 -20.6789567 -0.9471661 -0.3758801 -0.8695711
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
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0.376E+02 -.820E+02 0.296E+02 -.427E+02 0.829E+02 -.340E+02 0.513E+01 -.924E+00 0.439E+01 0.147E-03 -.758E-02 0.453E-04
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0.488E+02 -.781E+03 -.327E+03 -.589E+02 0.799E+03 0.370E+03 0.102E+02 -.178E+02 -.430E+02 0.377E-02 -.630E-01 0.217E-01
0.197E+03 -.745E+03 0.513E+02 -.238E+03 0.758E+03 -.442E+02 0.404E+02 -.128E+02 -.728E+01 -.755E-02 -.691E-01 -.612E-02
0.162E+03 -.770E+03 -.195E+03 -.171E+03 0.778E+03 0.205E+03 0.888E+01 -.887E+01 -.103E+02 -.830E-01 0.137E-01 0.102E+00
-.194E+03 -.705E+03 0.243E+03 0.204E+03 0.705E+03 -.255E+03 -.101E+02 0.545E-01 0.117E+02 0.837E-01 -.455E-01 -.101E+00
-----------------------------------------------------------------------------------------------
-.720E+02 0.862E+00 0.633E+01 -.853E-13 -.114E-11 -.199E-12 0.720E+02 -.196E+00 -.637E+01 -.103E-01 -.676E+00 0.248E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49898 7.77226 0.68520 0.002352 -0.001544 -0.002700
6.50128 9.75284 4.81886 0.003216 -0.000560 0.012505
0.75078 7.77117 2.09187 0.000130 -0.001875 0.003047
0.75262 9.70057 3.44585 0.003393 0.007362 -0.012603
6.54973 13.70158 4.71929 -0.010318 0.035633 0.029881
0.79374 13.60716 3.34155 0.011228 0.046125 -0.018661
6.50535 11.60370 0.70731 0.029844 0.040083 -0.031243
6.47187 5.80161 4.79034 -0.000390 -0.004393 0.006698
0.76113 11.60583 2.09046 0.008879 0.015160 0.021141
0.72412 5.78416 3.40470 0.001449 -0.005226 -0.007812
2.58901 16.63759 5.68550 0.255769 0.428478 -0.309058
6.50067 7.78774 6.11685 -0.000121 0.000838 -0.005581
6.50715 9.70849 10.17600 -0.003718 -0.004109 0.010817
0.75305 7.79444 7.51545 0.003133 0.002624 -0.000780
0.76031 9.76978 8.80236 0.003639 0.022776 -0.005815
6.50364 13.59923 10.28211 0.056656 0.060906 0.018474
0.75594 13.70592 8.92093 0.039472 0.109680 -0.082946
6.51307 11.75038 6.09500 0.003901 0.007772 0.026643
6.47231 5.78239 10.21588 -0.001547 -0.004028 0.008195
0.75751 11.76424 7.50999 0.005106 0.036783 0.008471
0.72502 5.80338 8.83228 0.001854 -0.008033 -0.003557
2.66651 7.77159 0.68568 0.000517 0.001016 -0.002227
2.67215 9.74650 4.81420 -0.006632 0.032616 0.024282
4.58284 7.77125 2.09026 -0.001429 -0.007054 0.001718
4.58902 9.69952 3.44411 -0.006006 -0.000974 -0.010443
2.72058 13.67442 4.70437 -0.007305 -0.386409 -0.230937
4.63976 13.61778 3.34088 0.000642 0.019520 -0.031758
2.68093 11.60203 0.71611 -0.015806 0.008007 -0.020697
2.64080 5.79761 4.78934 -0.000051 -0.001814 0.006588
4.59819 11.61037 2.09842 0.002504 0.010350 -0.004094
4.55630 5.78447 3.40320 0.002776 -0.004269 -0.006196
2.66772 7.78273 6.11674 0.006130 0.016911 -0.009495
2.67437 9.70952 10.18003 -0.001173 -0.003945 0.007784
4.58420 7.79141 7.51353 0.003802 0.006440 0.007607
4.59053 9.76470 8.80433 -0.003553 0.008838 -0.013136
2.66780 13.59061 10.29600 -0.014282 0.043427 0.058326
4.57391 13.66724 8.92658 0.003603 -0.188787 0.113046
2.67790 11.73951 6.10383 -0.012542 0.033926 0.008532
2.63994 5.78184 10.21689 0.003178 -0.006023 0.008260
4.59726 11.75316 7.50572 -0.011081 -0.025832 -0.020549
4.55596 5.80166 8.83288 0.002615 -0.002706 -0.008364
4.61141 16.67781 8.04070 0.246196 0.132032 0.102235
2.77117 15.03363 5.62004 -0.097075 -0.171080 0.178857
0.85573 14.93234 2.29969 -0.010133 -0.021788 0.031730
2.55668 4.50069 5.86704 0.006424 0.002173 -0.000133
0.63914 4.47558 2.34081 0.007428 -0.000534 0.000596
2.77163 14.90949 0.50203 -0.006417 -0.035945 -0.029940
0.91354 15.14032 8.09533 0.809258 -0.898629 0.210305
2.55536 4.47486 0.44538 0.006604 0.001305 -0.002919
0.64111 4.51357 7.74613 0.005202 -0.002477 0.001416
6.49458 15.07356 5.65143 -0.018381 -0.080175 -0.037730
4.70474 14.92538 2.28299 -0.004374 -0.016619 0.023442
6.38753 4.50645 5.86998 0.005714 -0.000445 -0.000519
4.47245 4.47548 2.33969 0.005463 0.000791 0.003021
6.60662 14.92506 0.48241 -0.000524 -0.025890 -0.048912
4.53831 15.05519 8.04685 0.024656 -0.044856 -0.015322
6.38837 4.47614 0.44507 0.006768 -0.000070 -0.002243
4.47177 4.51135 7.74741 0.006472 -0.001063 0.000580
0.09094 15.02528 1.64551 0.001630 -0.015766 0.012726
7.14852 4.42340 6.52212 -0.001907 0.001642 -0.003611
1.39826 4.38741 1.68900 -0.003123 0.002405 0.002666
2.00533 15.02649 1.14956 0.012569 -0.002133 -0.005117
0.19985 15.76437 7.97662 -0.898354 0.668076 -0.058810
7.14663 4.38954 1.09837 -0.002460 0.002376 -0.004297
1.40279 4.42699 7.09554 -0.000191 -0.000563 0.000767
7.22284 15.72869 5.64184 -0.023084 0.017159 -0.037705
3.93057 15.02631 1.63933 0.000713 -0.009908 0.025754
3.31680 4.41724 6.51987 -0.000935 0.003607 -0.003602
5.23091 4.38787 1.68695 -0.002683 0.003870 0.004408
5.84132 15.02999 1.13477 -0.025131 0.013896 0.024136
3.31440 4.38737 1.09744 -0.002022 0.003266 -0.002702
5.23335 4.42682 7.09616 -0.001677 0.000603 0.002879
3.49756 18.33777 6.93267 -0.032153 0.162202 0.007043
3.55189 17.30352 6.89417 -0.077304 -0.162625 0.012723
6.17425 17.06128 7.81799 -0.359947 -0.070543 0.045804
2.89528 17.21700 4.21516 -0.123156 -0.074659 0.411623
4.28405 17.24856 9.50160 0.079384 -0.074336 -0.139903
1.01962 16.95897 5.91278 -0.001910 -0.036486 -0.133062
3.31635 20.06948 7.15749 0.055938 0.056182 -0.064443
4.37446 19.73292 5.92593 0.052685 0.337315 -0.055101
-----------------------------------------------------------------------------------
total drift: -0.010415 -0.010839 -0.019423
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3077726141 eV
energy without entropy= -444.2885122222 energy(sigma->0) = -444.30135248
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.925 0.061 1.710
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.162 1.790
6 0.709 0.926 0.150 1.785
7 0.725 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.725 0.938 0.059 1.722
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.484 2.067
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 0.922 0.060 1.706
16 0.710 0.926 0.150 1.786
17 0.704 0.919 0.160 1.784
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.726 0.915 0.055 1.696
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.060 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.923 0.171 1.797
27 0.710 0.926 0.151 1.786
28 0.725 0.941 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.725 0.939 0.059 1.724
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.707
36 0.710 0.929 0.151 1.789
37 0.703 0.923 0.170 1.796
38 0.725 0.918 0.055 1.698
39 0.706 0.917 0.148 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.916 0.148 1.770
42 0.627 0.952 0.481 2.060
43 1.236 2.986 0.005 4.228
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.935 0.009 4.191
48 1.243 2.954 0.010 4.208
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.190
56 1.236 2.981 0.005 4.222
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.154 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 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.146 0.004 0.000 0.151
74 0.960 2.272 0.008 3.241
75 1.472 3.749 0.005 5.226
76 1.474 3.745 0.006 5.225
77 1.474 3.748 0.006 5.228
78 1.472 3.755 0.005 5.231
79 1.503 3.558 0.003 5.065
80 1.504 3.552 0.003 5.060
--------------------------------------------------
tot 61.83 110.40 5.00 177.23
total amount of memory used by VASP MPI-rank0 810208. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9193. 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): 840.889
User time (sec): 839.018
System time (sec): 1.872
Elapsed time (sec): 840.989
Maximum memory used (kb): 1613140.
Average memory used (kb): N/A
Minor page faults: 185256
Major page faults: 0
Voluntary context switches: 9507