./iterations/neb0_image01_iter64_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 22:30:38
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
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 15 2.36 1 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.38
27 0.606 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.463 0.693- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69
43 0.362 0.593 0.518- 11 1.63 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 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 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.014 0.621 0.741- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.457 0.725 0.641- 74 1.04
74 0.468 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.807 0.672 0.721- 42 1.62
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.139 0.670 0.536- 11 1.62
79 0.425 0.794 0.665- 80 1.62
80 0.580 0.796 0.563- 79 1.62
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)
0.847963240 0.306737490 0.063423040
0.848008060 0.385096520 0.444802400
0.097787310 0.306755490 0.193322160
0.097858220 0.383030600 0.318118250
0.853493490 0.540641720 0.435083670
0.102898730 0.537078310 0.308631760
0.849963710 0.458189080 0.064711480
0.844391490 0.228884990 0.441996490
0.098979200 0.458188050 0.193106020
0.094415050 0.228224470 0.314251620
0.344836290 0.657010040 0.521224800
0.847917270 0.307364200 0.564253780
0.849182360 0.383174490 0.939065510
0.098098250 0.307493470 0.693157290
0.098964370 0.385372050 0.812077620
0.850183990 0.536917260 0.948994700
0.098889390 0.540663430 0.822720800
0.849667190 0.463862540 0.563133620
0.844345790 0.228137440 0.942669290
0.098645460 0.464073390 0.693289760
0.094381910 0.228907600 0.814922660
0.347742030 0.306641940 0.063510590
0.348305440 0.384911160 0.444389320
0.597849730 0.306654410 0.193141690
0.598432040 0.382968210 0.317696920
0.355223010 0.538833020 0.432815820
0.605584000 0.536871080 0.307177060
0.348686960 0.457827380 0.065845870
0.344544750 0.228835130 0.441944650
0.600216760 0.457995420 0.191998810
0.594473630 0.228149870 0.314089340
0.348061760 0.307298930 0.564155330
0.348479460 0.383052180 0.939326000
0.597977230 0.307406890 0.693277120
0.598811300 0.385141160 0.812711220
0.347780910 0.536487920 0.950363190
0.597378820 0.538618880 0.824976770
0.349016540 0.463262440 0.563878300
0.344225730 0.228082970 0.942782430
0.599518960 0.463438890 0.692787600
0.594287830 0.228880470 0.815042200
0.603092710 0.657753410 0.741426970
0.362008460 0.593027300 0.517978460
0.111236600 0.589568700 0.213106220
0.333663700 0.177692200 0.541553170
0.083438230 0.176578640 0.216011130
0.360986720 0.588619300 0.046250330
0.111369360 0.596317960 0.742732570
0.333396410 0.176449760 0.041048360
0.083637230 0.177882110 0.714950890
0.843087370 0.595701660 0.517698740
0.613655640 0.588961440 0.210878300
0.833556070 0.177777270 0.541713530
0.583551370 0.176459860 0.215957930
0.861836740 0.589392630 0.044272340
0.591910040 0.593673650 0.743079130
0.833593390 0.176530620 0.041010640
0.583580280 0.177877410 0.715029410
0.011532400 0.593117190 0.152756850
0.932859760 0.174502920 0.601871370
0.182418750 0.173110260 0.155809080
0.261363040 0.593239540 0.106218780
0.013975310 0.621447190 0.740913620
0.932518600 0.173168420 0.101303900
0.182970650 0.174536970 0.654853380
0.939509830 0.620976030 0.517574410
0.512410220 0.592946650 0.151831430
0.432895680 0.174397090 0.601744290
0.682495850 0.173047940 0.155714070
0.761794240 0.593322570 0.104574420
0.432392260 0.173043200 0.101261960
0.682927920 0.174590210 0.654914670
0.457090640 0.724706420 0.640562480
0.467540270 0.683659280 0.634605500
0.806596550 0.672054710 0.720934660
0.391362300 0.680312570 0.388346280
0.562126060 0.680874640 0.875466220
0.139304910 0.670215810 0.535854950
0.425154490 0.793592440 0.664930910
0.579734980 0.796147380 0.562643000
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)
0.84796324 0.30673749 0.06342304
0.84800806 0.38509652 0.44480240
0.09778731 0.30675549 0.19332216
0.09785822 0.38303060 0.31811825
0.85349349 0.54064172 0.43508367
0.10289873 0.53707831 0.30863176
0.84996371 0.45818908 0.06471148
0.84439149 0.22888499 0.44199649
0.09897920 0.45818805 0.19310602
0.09441505 0.22822447 0.31425162
0.34483629 0.65701004 0.52122480
0.84791727 0.30736420 0.56425378
0.84918236 0.38317449 0.93906551
0.09809825 0.30749347 0.69315729
0.09896437 0.38537205 0.81207762
0.85018399 0.53691726 0.94899470
0.09888939 0.54066343 0.82272080
0.84966719 0.46386254 0.56313362
0.84434579 0.22813744 0.94266929
0.09864546 0.46407339 0.69328976
0.09438191 0.22890760 0.81492266
0.34774203 0.30664194 0.06351059
0.34830544 0.38491116 0.44438932
0.59784973 0.30665441 0.19314169
0.59843204 0.38296821 0.31769692
0.35522301 0.53883302 0.43281582
0.60558400 0.53687108 0.30717706
0.34868696 0.45782738 0.06584587
0.34454475 0.22883513 0.44194465
0.60021676 0.45799542 0.19199881
0.59447363 0.22814987 0.31408934
0.34806176 0.30729893 0.56415533
0.34847946 0.38305218 0.93932600
0.59797723 0.30740689 0.69327712
0.59881130 0.38514116 0.81271122
0.34778091 0.53648792 0.95036319
0.59737882 0.53861888 0.82497677
0.34901654 0.46326244 0.56387830
0.34422573 0.22808297 0.94278243
0.59951896 0.46343889 0.69278760
0.59428783 0.22888047 0.81504220
0.60309271 0.65775341 0.74142697
0.36200846 0.59302730 0.51797846
0.11123660 0.58956870 0.21310622
0.33366370 0.17769220 0.54155317
0.08343823 0.17657864 0.21601113
0.36098672 0.58861930 0.04625033
0.11136936 0.59631796 0.74273257
0.33339641 0.17644976 0.04104836
0.08363723 0.17788211 0.71495089
0.84308737 0.59570166 0.51769874
0.61365564 0.58896144 0.21087830
0.83355607 0.17777727 0.54171353
0.58355137 0.17645986 0.21595793
0.86183674 0.58939263 0.04427234
0.59191004 0.59367365 0.74307913
0.83359339 0.17653062 0.04101064
0.58358028 0.17787741 0.71502941
0.01153240 0.59311719 0.15275685
0.93285976 0.17450292 0.60187137
0.18241875 0.17311026 0.15580908
0.26136304 0.59323954 0.10621878
0.01397531 0.62144719 0.74091362
0.93251860 0.17316842 0.10130390
0.18297065 0.17453697 0.65485338
0.93950983 0.62097603 0.51757441
0.51241022 0.59294665 0.15183143
0.43289568 0.17439709 0.60174429
0.68249585 0.17304794 0.15571407
0.76179424 0.59332257 0.10457442
0.43239226 0.17304320 0.10126196
0.68292792 0.17459021 0.65491467
0.45709064 0.72470642 0.64056248
0.46754027 0.68365928 0.63460550
0.80659655 0.67205471 0.72093466
0.39136230 0.68031257 0.38834628
0.56212606 0.68087464 0.87546622
0.13930491 0.67021581 0.53585495
0.42515449 0.79359244 0.66493091
0.57973498 0.79614738 0.56264300
position of ions in cartesian coordinates (Angst):
6.49802710 7.76849502 0.68733197
6.49837056 9.75303148 4.82043926
0.74935394 7.76895089 2.09508251
0.74989733 9.70070958 3.44753019
6.54040596 13.69240033 4.71511485
0.78852326 13.60215269 3.34472263
6.51335691 11.60418828 0.70129513
6.47065643 5.79678703 4.79003088
0.75848751 11.60416219 2.09274015
0.72351197 5.78005857 3.40562651
2.64251497 16.63956768 5.64864868
6.49767483 7.78436720 6.11496492
6.50736934 9.70435377 10.17689709
0.75173670 7.78764112 7.51192577
0.75837386 9.76000961 8.80069631
6.51504493 13.59807391 10.28450230
0.75779928 13.69295016 8.91603922
6.51108464 11.74787546 6.10282545
6.47030622 5.77785443 10.21595219
0.75593002 11.75321549 7.51336138
0.72325801 5.79735966 8.83152875
2.66478195 7.76607510 0.68828078
2.66909942 9.74833702 4.81596260
4.58138227 7.76639092 2.09312671
4.58584457 9.69912948 3.44296412
2.72210945 13.64659283 4.69053757
4.64065075 13.59690435 3.32895767
2.67202304 11.59502779 0.71358881
2.64028087 5.79552427 4.78946908
4.59952105 11.59928361 2.08074102
4.55551087 5.77816924 3.40386784
2.66723207 7.78271416 6.11389799
2.67043295 9.70125612 10.17972009
4.58235931 7.78544838 7.51322440
4.58875087 9.75416205 8.80756280
2.66507989 13.58720036 10.29933298
4.57777364 13.64116948 8.94048775
2.67454865 11.73267721 6.11089575
2.63783619 5.77647491 10.21717832
4.59417374 11.73714602 7.50791935
4.55408707 5.79667256 8.83282423
4.62155975 16.65839441 8.03503684
2.77410703 15.01912801 5.61346725
0.85241719 14.93153481 2.30948751
2.55689830 4.50026820 5.86895251
0.63939550 4.47206595 2.34096878
2.76627733 14.90749012 0.50122685
0.85343454 15.10246792 8.04918597
2.55485003 4.46880191 0.44485175
0.64092046 4.50507789 7.74810868
6.46066283 15.08685938 5.61043585
4.70250453 14.91615522 2.28534297
6.38762352 4.50242270 5.87069037
4.47181250 4.46905771 2.34039224
6.60434112 14.92707563 0.47979086
4.53586583 15.03549759 8.05294173
6.38790951 4.47084979 0.44444297
4.47203404 4.50495886 7.74895962
0.08837393 15.02140458 1.65546570
7.14859763 4.41949585 6.52263652
1.39789312 4.38422507 1.68854351
2.00285111 15.02450324 1.15112054
0.10709420 15.73889582 8.02947354
7.14598328 4.38569804 1.09785670
1.40212239 4.42035821 7.09681634
7.19955778 15.72696313 5.60908845
3.92665076 15.01708545 1.64543668
3.31732289 4.41681558 6.52125932
5.23003395 4.38264674 1.68751386
5.83770544 15.02660607 1.13330018
3.31346513 4.38252669 1.09740219
5.23334494 4.42170658 7.09748056
3.50273128 18.35405973 6.94194214
3.58280784 17.31449166 6.87738480
6.18103002 17.02059200 7.81295635
2.99904844 17.22973221 4.20860961
4.30762821 17.24396731 9.48765505
1.06750746 16.97401965 5.80719942
3.25800137 20.09868085 7.20602915
4.44256713 20.16338778 6.09750848
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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 2356
Maximum index for augmentation-charges 4216 (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) : 0.2088189E+04 (-0.1160622E+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 = 21732.21263818
-Hartree energ DENC = -35916.21597045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68465709
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00378272
eigenvalues EBANDS = -537.58367115
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.18878928 eV
energy without entropy = 2088.18500656 energy(sigma->0) = 2088.18752838
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229452E+04 (-0.2142009E+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 = 21732.21263818
-Hartree energ DENC = -35916.21597045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68465709
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659571
eigenvalues EBANDS = -2767.03832248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26304906 eV
energy without entropy = -141.26964477 energy(sigma->0) = -141.26524763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3204759E+03 (-0.3168442E+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 = 21732.21263818
-Hartree energ DENC = -35916.21597045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68465709
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00296260
eigenvalues EBANDS = -3087.50464458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.73892947 eV
energy without entropy = -461.73596687 energy(sigma->0) = -461.73794194
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1354603E+02 (-0.1331867E+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 = 21732.21263818
-Hartree energ DENC = -35916.21597045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68465709
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00358717
eigenvalues EBANDS = -3101.05004716
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.28495661 eV
energy without entropy = -475.28136945 energy(sigma->0) = -475.28376089
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5395487E+00 (-0.5391839E+00)
number of electron 325.9999846 magnetization
augmentation part 12.3745263 magnetization
Broyden mixing:
rms(total) = 0.43506E+01 rms(broyden)= 0.43475E+01
rms(prec ) = 0.45598E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -35916.21597045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68465709
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00589905
eigenvalues EBANDS = -3101.58728395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.82450529 eV
energy without entropy = -475.81860624 energy(sigma->0) = -475.82253894
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1698992E+02 (-0.2411954E+02)
number of electron 325.9999845 magnetization
augmentation part 7.8885645 magnetization
Broyden mixing:
rms(total) = 0.41105E+01 rms(broyden)= 0.41085E+01
rms(prec ) = 0.45028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5402
0.5402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36299.85426871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15723389
PAW double counting = 19959.47113470 -19291.16326608
entropy T*S EENTRO = 0.05155172
eigenvalues EBANDS = -2721.59148755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.83458962 eV
energy without entropy = -458.88614135 energy(sigma->0) = -458.85177353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.8913407E+01 (-0.4165812E+01)
number of electron 325.9999881 magnetization
augmentation part 9.4027838 magnetization
Broyden mixing:
rms(total) = 0.19839E+01 rms(broyden)= 0.19815E+01
rms(prec ) = 0.20809E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7728
1.1538 0.3918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36341.52598224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52830266
PAW double counting = 23607.53899535 -22937.15942452
entropy T*S EENTRO = -0.02953690
eigenvalues EBANDS = -2671.36804937
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.92118261 eV
energy without entropy = -449.89164572 energy(sigma->0) = -449.91133698
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4482775E+01 (-0.8281314E+00)
number of electron 325.9999878 magnetization
augmentation part 9.5209170 magnetization
Broyden mixing:
rms(total) = 0.11437E+01 rms(broyden)= 0.11435E+01
rms(prec ) = 0.12449E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1224
0.4304 0.9316 2.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36384.45774059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06294172
PAW double counting = 29044.66394265 -28375.02515737
entropy T*S EENTRO = -0.01004024
eigenvalues EBANDS = -2627.76686602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.43840746 eV
energy without entropy = -445.42836722 energy(sigma->0) = -445.43506071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2092
total energy-change (2. order) :-0.1208208E+01 (-0.2633462E+01)
number of electron 325.9999868 magnetization
augmentation part 8.8882304 magnetization
Broyden mixing:
rms(total) = 0.10095E+01 rms(broyden)= 0.10016E+01
rms(prec ) = 0.10493E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
2.0098 0.9619 0.4017 0.3015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36420.43230818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.55383582
PAW double counting = 34754.15929143 -34085.63639833
entropy T*S EENTRO = 0.02711285
eigenvalues EBANDS = -2598.41266164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.64661566 eV
energy without entropy = -446.67372851 energy(sigma->0) = -446.65565327
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5331967E+00 (-0.1502567E+00)
number of electron 325.9999868 magnetization
augmentation part 8.8517626 magnetization
Broyden mixing:
rms(total) = 0.91062E+00 rms(broyden)= 0.91036E+00
rms(prec ) = 0.95828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9697
1.7711 0.9733 0.4396 0.8324 0.8324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36420.46341874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68661372
PAW double counting = 34885.56752892 -34216.84696938
entropy T*S EENTRO = 0.02896295
eigenvalues EBANDS = -2598.18064878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11341892 eV
energy without entropy = -446.14238187 energy(sigma->0) = -446.12307324
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1186941E+01 (-0.1780029E+00)
number of electron 325.9999869 magnetization
augmentation part 8.9631871 magnetization
Broyden mixing:
rms(total) = 0.58171E+00 rms(broyden)= 0.58143E+00
rms(prec ) = 0.61979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0907
1.6766 1.6766 1.3172 0.8864 0.4482 0.5395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36414.24777233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80479017
PAW double counting = 33992.33456248 -33322.86190473
entropy T*S EENTRO = 0.00327602
eigenvalues EBANDS = -2603.05394158
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.92647759 eV
energy without entropy = -444.92975361 energy(sigma->0) = -444.92756959
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1644704E+00 (-0.5816478E+00)
number of electron 325.9999880 magnetization
augmentation part 9.6756542 magnetization
Broyden mixing:
rms(total) = 0.12020E+01 rms(broyden)= 0.11919E+01
rms(prec ) = 0.13153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9962
2.3486 1.0873 1.0873 0.8357 0.8357 0.4243 0.3548
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36423.70181896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.81101071
PAW double counting = 33879.47358808 -33209.53976402
entropy T*S EENTRO = -0.02157991
eigenvalues EBANDS = -2593.87795551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76200722 eV
energy without entropy = -444.74042730 energy(sigma->0) = -444.75481391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2314929E+00 (-0.9934790E+00)
number of electron 325.9999871 magnetization
augmentation part 9.0104998 magnetization
Broyden mixing:
rms(total) = 0.37937E+00 rms(broyden)= 0.35711E+00
rms(prec ) = 0.39642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9263
2.3739 1.1483 1.1483 0.7362 0.7362 0.4505 0.5671 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36424.70965980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95084127
PAW double counting = 34690.63793309 -34020.99898890
entropy T*S EENTRO = 0.00492176
eigenvalues EBANDS = -2593.51007414
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53051434 eV
energy without entropy = -444.53543610 energy(sigma->0) = -444.53215492
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.9637571E-02 (-0.1180371E-01)
number of electron 325.9999871 magnetization
augmentation part 8.9899985 magnetization
Broyden mixing:
rms(total) = 0.34438E+00 rms(broyden)= 0.34339E+00
rms(prec ) = 0.38414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9428
2.3405 1.1562 1.1562 0.8125 0.8125 0.7262 0.7262 0.4222 0.3328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36427.51898381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90435723
PAW double counting = 34698.44304818 -34028.79649925
entropy T*S EENTRO = 0.02074322
eigenvalues EBANDS = -2590.66805471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.52087677 eV
energy without entropy = -444.54161998 energy(sigma->0) = -444.52779117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1237869E+00 (-0.2025042E-02)
number of electron 325.9999872 magnetization
augmentation part 9.0895369 magnetization
Broyden mixing:
rms(total) = 0.13623E+00 rms(broyden)= 0.13525E+00
rms(prec ) = 0.15204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0236
2.3781 1.5669 1.5669 0.9292 0.9292 0.7596 0.7596 0.5957 0.4285 0.3226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36431.83566656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.92152952
PAW double counting = 34700.12256426 -34030.44595343
entropy T*S EENTRO = -0.02782437
eigenvalues EBANDS = -2586.22625164
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39708982 eV
energy without entropy = -444.36926545 energy(sigma->0) = -444.38781503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6658232E-02 (-0.1256790E-02)
number of electron 325.9999873 magnetization
augmentation part 9.1202516 magnetization
Broyden mixing:
rms(total) = 0.80293E-01 rms(broyden)= 0.79702E-01
rms(prec ) = 0.88513E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
2.5906 1.7822 1.7822 0.9879 0.9879 0.7804 0.7804 0.7431 0.7431 0.4276
0.3233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36436.36161766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02446386
PAW double counting = 34777.48983252 -34107.84216442
entropy T*S EENTRO = -0.02815701
eigenvalues EBANDS = -2581.78061775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40374805 eV
energy without entropy = -444.37559104 energy(sigma->0) = -444.39436238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1255051E-01 (-0.1024359E-01)
number of electron 325.9999874 magnetization
augmentation part 9.1719536 magnetization
Broyden mixing:
rms(total) = 0.69146E-01 rms(broyden)= 0.67221E-01
rms(prec ) = 0.74075E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1055
2.5001 2.0974 1.5805 1.5805 0.9289 0.9289 0.8178 0.8178 0.6317 0.6317
0.4275 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36443.41038494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19762678
PAW double counting = 34879.86663613 -34210.25060611
entropy T*S EENTRO = -0.01975548
eigenvalues EBANDS = -2574.89432732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41629856 eV
energy without entropy = -444.39654307 energy(sigma->0) = -444.40971340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.4464751E-02 (-0.4117876E-03)
number of electron 325.9999874 magnetization
augmentation part 9.1573857 magnetization
Broyden mixing:
rms(total) = 0.32416E-01 rms(broyden)= 0.32412E-01
rms(prec ) = 0.35790E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0716
2.6143 1.8758 1.5682 1.5682 1.0008 1.0008 0.8156 0.8156 0.6759 0.6221
0.6221 0.4276 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36444.54295576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21917725
PAW double counting = 34886.69910038 -34217.09487533
entropy T*S EENTRO = -0.01881969
eigenvalues EBANDS = -2573.77690255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42076331 eV
energy without entropy = -444.40194362 energy(sigma->0) = -444.41449008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1868283E-03 (-0.1452597E-03)
number of electron 325.9999874 magnetization
augmentation part 9.1502785 magnetization
Broyden mixing:
rms(total) = 0.17239E-01 rms(broyden)= 0.17193E-01
rms(prec ) = 0.19339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1178
2.4792 2.2067 1.5424 1.5424 1.0091 1.0091 1.1652 1.1652 0.7609 0.7609
0.6288 0.6288 0.4275 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36445.39022401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24880434
PAW double counting = 34903.44678403 -34233.85384816
entropy T*S EENTRO = -0.01941809
eigenvalues EBANDS = -2572.94756063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42095014 eV
energy without entropy = -444.40153205 energy(sigma->0) = -444.41447744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1153376E-02 (-0.5359796E-04)
number of electron 325.9999873 magnetization
augmentation part 9.1456780 magnetization
Broyden mixing:
rms(total) = 0.62720E-02 rms(broyden)= 0.61492E-02
rms(prec ) = 0.74482E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1456
2.5676 2.1561 1.5794 1.5794 1.4898 1.4898 0.9853 0.8985 0.8985 0.7675
0.7675 0.6263 0.6263 0.4275 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36446.44297384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26844647
PAW double counting = 34907.27583295 -34237.68538145
entropy T*S EENTRO = -0.02000732
eigenvalues EBANDS = -2571.91253272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42210351 eV
energy without entropy = -444.40209619 energy(sigma->0) = -444.41543441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.9555068E-03 (-0.2264502E-04)
number of electron 325.9999873 magnetization
augmentation part 9.1451675 magnetization
Broyden mixing:
rms(total) = 0.64692E-02 rms(broyden)= 0.64590E-02
rms(prec ) = 0.73394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2019
3.2467 2.5518 1.8501 1.8501 1.1982 1.1982 0.8879 0.8879 1.0062 1.0062
0.7651 0.7651 0.6326 0.6326 0.4275 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36447.01347470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27573874
PAW double counting = 34902.85192976 -34233.26024426
entropy T*S EENTRO = -0.02015239
eigenvalues EBANDS = -2571.35136856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42305902 eV
energy without entropy = -444.40290663 energy(sigma->0) = -444.41634156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1022514E-02 (-0.1894551E-04)
number of electron 325.9999874 magnetization
augmentation part 9.1489415 magnetization
Broyden mixing:
rms(total) = 0.14067E-01 rms(broyden)= 0.14043E-01
rms(prec ) = 0.15613E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1794
2.9981 2.2996 1.8197 1.8197 1.5372 1.1521 1.1521 0.9836 0.9836 0.8784
0.8784 0.7687 0.7687 0.6299 0.6299 0.4275 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36447.91560307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28116607
PAW double counting = 34899.58629577 -34229.99674795
entropy T*S EENTRO = -0.01957010
eigenvalues EBANDS = -2570.45413465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42408153 eV
energy without entropy = -444.40451143 energy(sigma->0) = -444.41755817
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.4868816E-06 (-0.1605185E-04)
number of electron 325.9999873 magnetization
augmentation part 9.1437479 magnetization
Broyden mixing:
rms(total) = 0.26344E-02 rms(broyden)= 0.23385E-02
rms(prec ) = 0.26612E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1586
3.0045 2.2416 1.7526 1.7526 1.3165 1.3165 1.2500 0.9780 0.9780 0.9352
0.9352 0.8648 0.7597 0.7597 0.6295 0.6295 0.4275 0.3236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36448.00185693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28527961
PAW double counting = 34902.17814921 -34232.59205033
entropy T*S EENTRO = -0.02059900
eigenvalues EBANDS = -2570.36751697
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42408202 eV
energy without entropy = -444.40348302 energy(sigma->0) = -444.41721569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1664
total energy-change (2. order) :-0.3894086E-03 (-0.4376046E-05)
number of electron 325.9999873 magnetization
augmentation part 9.1436234 magnetization
Broyden mixing:
rms(total) = 0.21736E-02 rms(broyden)= 0.21690E-02
rms(prec ) = 0.24652E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
3.0014 2.6145 2.6145 1.7564 1.7564 1.0428 1.0428 1.1763 1.0909 1.0909
0.9639 0.9639 0.7701 0.7701 0.8566 0.3236 0.4275 0.6294 0.6294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36448.30058108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28949567
PAW double counting = 34904.45952820 -34234.87443778
entropy T*S EENTRO = -0.02053996
eigenvalues EBANDS = -2570.07244887
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42447143 eV
energy without entropy = -444.40393147 energy(sigma->0) = -444.41762478
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.4810093E-03 (-0.1006120E-04)
number of electron 325.9999873 magnetization
augmentation part 9.1408119 magnetization
Broyden mixing:
rms(total) = 0.40349E-02 rms(broyden)= 0.40005E-02
rms(prec ) = 0.43930E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
3.5061 2.5746 2.3170 2.3170 1.6362 1.6362 1.0139 1.0139 1.1207 1.1207
0.9032 0.9032 0.3236 0.4275 0.7618 0.7618 0.9198 0.6293 0.6293 0.7564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36448.87697226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29747572
PAW double counting = 34908.94600560 -34239.36280799
entropy T*S EENTRO = -0.02096190
eigenvalues EBANDS = -2569.50220399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42495244 eV
energy without entropy = -444.40399054 energy(sigma->0) = -444.41796514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.1405453E-03 (-0.2794945E-05)
number of electron 325.9999873 magnetization
augmentation part 9.1433982 magnetization
Broyden mixing:
rms(total) = 0.18367E-02 rms(broyden)= 0.17838E-02
rms(prec ) = 0.20185E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
5.2645 2.7625 2.2350 1.8265 1.8265 1.3739 1.3739 1.0682 1.0682 0.9434
0.9434 1.0302 1.0302 0.9836 0.7644 0.7644 0.3236 0.4275 0.6286 0.6286
0.7225
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36449.04048611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29271600
PAW double counting = 34905.14102630 -34235.55580562
entropy T*S EENTRO = -0.02052182
eigenvalues EBANDS = -2569.33653412
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42509298 eV
energy without entropy = -444.40457116 energy(sigma->0) = -444.41825238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.7527703E-04 (-0.2743288E-05)
number of electron 325.9999873 magnetization
augmentation part 9.1427704 magnetization
Broyden mixing:
rms(total) = 0.10176E-02 rms(broyden)= 0.10048E-02
rms(prec ) = 0.10737E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3009
5.4531 2.7614 1.7699 1.7699 1.7803 1.7803 1.3317 1.3317 1.0536 1.0536
0.9343 0.9343 0.9511 0.9511 0.7643 0.7643 0.3236 0.4275 0.6285 0.6285
0.6137 0.6137
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36449.20731501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29413184
PAW double counting = 34904.72251153 -34235.13743669
entropy T*S EENTRO = -0.02070136
eigenvalues EBANDS = -2569.17087096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42516826 eV
energy without entropy = -444.40446690 energy(sigma->0) = -444.41826781
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1554320E-04 (-0.4505328E-06)
number of electron 325.9999873 magnetization
augmentation part 9.1431642 magnetization
Broyden mixing:
rms(total) = 0.70460E-03 rms(broyden)= 0.70102E-03
rms(prec ) = 0.76654E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3426
5.6550 2.6975 2.3514 2.3514 1.6177 1.6177 1.4536 0.9969 0.9969 1.0918
1.0918 0.9556 0.9556 0.9684 0.9246 0.9246 0.7655 0.7655 0.3236 0.4275
0.6288 0.6288 0.6890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36449.22893347
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29367476
PAW double counting = 34904.06159986 -34234.47597381
entropy T*S EENTRO = -0.02061881
eigenvalues EBANDS = -2569.14944472
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42518380 eV
energy without entropy = -444.40456499 energy(sigma->0) = -444.41831087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.2502210E-04 (-0.9914285E-06)
number of electron 325.9999873 magnetization
augmentation part 9.1439192 magnetization
Broyden mixing:
rms(total) = 0.20784E-02 rms(broyden)= 0.20714E-02
rms(prec ) = 0.23050E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3655
5.9743 2.7560 2.3851 2.3851 1.7040 1.7040 1.7905 1.1721 1.1721 1.0076
1.0076 0.9402 0.9402 0.3236 0.4275 0.7650 0.7650 0.9583 0.8744 0.8744
0.6284 0.6284 0.7944 0.7944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36449.24496478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29235102
PAW double counting = 34902.71390861 -34233.12693703
entropy T*S EENTRO = -0.02048980
eigenvalues EBANDS = -2569.13358924
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42520883 eV
energy without entropy = -444.40471903 energy(sigma->0) = -444.41837889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.9493539E-05 (-0.2222871E-06)
number of electron 325.9999873 magnetization
augmentation part 9.1439192 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.21263818
-Hartree energ DENC = -36449.26060637
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29261223
PAW double counting = 34902.64246627 -34233.05553682
entropy T*S EENTRO = -0.02059962
eigenvalues EBANDS = -2569.11806639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42521832 eV
energy without entropy = -444.40461870 energy(sigma->0) = -444.41835178
--------------------------------------------------------------------------------------------------------
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 -89.5774 2 -89.6264 3 -89.5773 4 -89.5920 5 -89.7171
6 -89.7381 7 -89.4528 8 -89.9229 9 -89.4583 10 -89.9150
11 -90.5598 12 -89.5531 13 -89.5932 14 -89.5544 15 -89.6294
16 -89.7163 17 -89.7173 18 -89.5658 19 -89.9149 20 -89.5681
21 -89.9233 22 -89.5746 23 -89.6332 24 -89.5755 25 -89.5907
26 -89.8649 27 -89.6923 28 -89.4339 29 -89.9234 30 -89.4389
31 -89.9142 32 -89.5559 33 -89.5912 34 -89.5565 35 -89.6361
36 -89.6766 37 -89.8529 38 -89.5925 39 -89.9136 40 -89.5950
41 -89.9224 42 -90.5426 43 -76.5722 44 -76.5899 45 -76.7160
46 -76.7212 47 -76.5185 48 -76.3239 49 -76.7205 50 -76.7179
51 -76.3015 52 -76.5322 53 -76.7153 54 -76.7193 55 -76.5555
56 -76.5553 57 -76.7208 58 -76.7151 59 -39.8078 60 -40.0240
61 -40.0549 62 -39.7468 63 -40.1935 64 -40.0537 65 -40.0267
66 -40.1996 67 -39.7167 68 -40.0270 69 -40.0541 70 -39.7180
71 -40.0546 72 -40.0235 73 -38.6359 74 -68.4753 75 -80.9075
76 -80.5949 77 -80.6126 78 -80.9772 79 -80.0130 80 -79.7638
E-fermi : -0.5333 XC(G=0): -5.5708 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2637 2.00000
2 -25.2129 2.00000
3 -24.6372 2.00000
4 -24.6281 2.00000
5 -24.2056 2.00000
6 -21.4569 2.00000
7 -21.4135 2.00000
8 -21.3512 2.00000
9 -20.9367 2.00000
10 -20.9250 2.00000
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14 -20.7848 2.00000
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18 -20.5915 2.00000
19 -20.5477 2.00000
20 -20.4847 2.00000
21 -20.4237 2.00000
22 -20.2125 2.00000
23 -16.5044 2.00000
24 -12.1055 2.00000
25 -11.4371 2.00000
26 -11.1161 2.00000
27 -11.0304 2.00000
28 -10.7330 2.00000
29 -10.7163 2.00000
30 -10.4806 2.00000
31 -10.4160 2.00000
32 -10.2179 2.00000
33 -10.1881 2.00000
34 -10.0807 2.00000
35 -10.0647 2.00000
36 -9.9756 2.00000
37 -9.9733 2.00000
38 -9.8324 2.00000
39 -9.8014 2.00000
40 -9.7835 2.00000
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42 -9.4675 2.00000
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51 -8.6180 2.00000
52 -8.4879 2.00000
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55 -8.1442 2.00000
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62 -7.4361 2.00000
63 -7.3702 2.00000
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66 -7.0516 2.00000
67 -6.9856 2.00000
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70 -6.7847 2.00000
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81 -6.0324 2.00000
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86 -5.5768 2.00000
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91 -5.3157 2.00000
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93 -5.2040 2.00000
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95 -5.0560 2.00000
96 -4.9238 2.00000
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98 -4.8304 2.00000
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100 -4.7440 2.00000
101 -4.7428 2.00000
102 -4.7354 2.00000
103 -4.5803 2.00000
104 -4.5571 2.00000
105 -4.5023 2.00000
106 -4.4533 2.00000
107 -4.4382 2.00000
108 -4.4136 2.00000
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110 -4.3752 2.00000
111 -4.3399 2.00000
112 -4.3215 2.00000
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114 -4.2668 2.00000
115 -4.2236 2.00000
116 -4.1836 2.00000
117 -4.1539 2.00000
118 -4.1468 2.00000
119 -4.0873 2.00000
120 -3.9683 2.00000
121 -3.9323 2.00000
122 -3.9114 2.00000
123 -3.8412 2.00000
124 -3.8384 2.00000
125 -3.7587 2.00000
126 -3.5327 2.00000
127 -3.4845 2.00000
128 -3.4652 2.00000
129 -3.4566 2.00000
130 -3.3718 2.00000
131 -3.3062 2.00000
132 -3.2753 2.00000
133 -3.2268 2.00000
134 -3.2073 2.00000
135 -3.1931 2.00000
136 -2.9400 2.00000
137 -2.9013 2.00000
138 -2.5419 2.00000
139 -2.4182 2.00000
140 -2.3893 2.00000
141 -2.3186 2.00000
142 -2.3055 2.00000
143 -2.2104 2.00000
144 -2.2000 2.00000
145 -2.0840 2.00000
146 -2.0745 2.00000
147 -2.0595 2.00000
148 -2.0379 2.00000
149 -1.9945 2.00000
150 -1.9869 2.00000
151 -1.9629 2.00000
152 -1.9090 2.00000
153 -1.8555 2.00000
154 -1.8317 2.00000
155 -1.7066 2.00000
156 -1.6888 2.00000
157 -1.5437 2.00000
158 -1.5308 2.00000
159 -1.4065 2.00000
160 -1.1922 2.00003
161 -0.9994 2.00478
162 -0.7339 2.05089
163 -0.4586 0.41413
164 -0.4180 0.18166
165 0.5594 -0.00000
166 0.8862 -0.00000
167 0.8913 -0.00000
168 0.9529 -0.00000
169 0.9579 -0.00000
170 0.9623 -0.00000
171 1.1316 -0.00000
172 1.1624 -0.00000
173 1.1891 -0.00000
174 1.2493 -0.00000
175 1.2962 -0.00000
176 1.4637 -0.00000
177 1.4783 -0.00000
178 1.6264 -0.00000
179 1.7775 -0.00000
180 1.8161 -0.00000
181 1.9465 -0.00000
182 1.9497 -0.00000
183 2.3201 -0.00000
184 2.3269 -0.00000
185 2.4008 -0.00000
186 2.4774 -0.00000
187 2.4812 -0.00000
188 2.5192 -0.00000
189 2.6474 -0.00000
190 2.6962 -0.00000
191 2.7056 -0.00000
192 2.7362 -0.00000
193 2.7691 -0.00000
194 2.7788 -0.00000
195 2.7906 -0.00000
196 3.0631 -0.00000
197 3.0714 -0.00000
198 3.1460 -0.00000
199 3.2319 -0.00000
200 3.4145 -0.00000
201 3.4257 -0.00000
202 3.4305 -0.00000
203 3.4553 -0.00000
204 3.4576 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2610 2.00000
2 -25.2143 2.00000
3 -24.6367 2.00000
4 -24.6277 2.00000
5 -24.2049 2.00000
6 -21.2993 2.00000
7 -21.2980 2.00000
8 -21.2662 2.00000
9 -21.2648 2.00000
10 -21.1907 2.00000
11 -21.1674 2.00000
12 -20.9362 2.00000
13 -20.7018 2.00000
14 -20.6397 2.00000
15 -20.6050 2.00000
16 -20.6041 2.00000
17 -20.5816 2.00000
18 -20.5650 2.00000
19 -20.5637 2.00000
20 -20.5458 2.00000
21 -20.3882 2.00000
22 -20.3506 2.00000
23 -16.5040 2.00000
24 -11.5814 2.00000
25 -11.5697 2.00000
26 -10.9884 2.00000
27 -10.9400 2.00000
28 -10.7790 2.00000
29 -10.6842 2.00000
30 -10.5798 2.00000
31 -10.5631 2.00000
32 -10.5372 2.00000
33 -10.3999 2.00000
34 -10.3353 2.00000
35 -10.2591 2.00000
36 -10.1246 2.00000
37 -10.0588 2.00000
38 -10.0270 2.00000
39 -9.9884 2.00000
40 -9.5975 2.00000
41 -9.5663 2.00000
42 -9.4261 2.00000
43 -9.3694 2.00000
44 -9.2980 2.00000
45 -9.2371 2.00000
46 -9.1359 2.00000
47 -9.1332 2.00000
48 -9.0946 2.00000
49 -9.0587 2.00000
50 -8.5855 2.00000
51 -8.4571 2.00000
52 -8.4018 2.00000
53 -8.2020 2.00000
54 -8.1992 2.00000
55 -8.1149 2.00000
56 -8.0466 2.00000
57 -7.9850 2.00000
58 -7.8184 2.00000
59 -7.6078 2.00000
60 -7.3593 2.00000
61 -7.3251 2.00000
62 -7.2702 2.00000
63 -7.2646 2.00000
64 -7.1770 2.00000
65 -7.1481 2.00000
66 -7.1242 2.00000
67 -7.0029 2.00000
68 -6.9037 2.00000
69 -6.8888 2.00000
70 -6.6186 2.00000
71 -6.6056 2.00000
72 -6.5104 2.00000
73 -6.4198 2.00000
74 -6.3970 2.00000
75 -6.2926 2.00000
76 -6.1477 2.00000
77 -5.9649 2.00000
78 -5.8401 2.00000
79 -5.8089 2.00000
80 -5.7937 2.00000
81 -5.7472 2.00000
82 -5.7287 2.00000
83 -5.6477 2.00000
84 -5.6359 2.00000
85 -5.6002 2.00000
86 -5.5058 2.00000
87 -5.4373 2.00000
88 -5.4118 2.00000
89 -5.2513 2.00000
90 -5.2100 2.00000
91 -5.1973 2.00000
92 -5.1792 2.00000
93 -5.1169 2.00000
94 -5.1059 2.00000
95 -5.0973 2.00000
96 -4.9681 2.00000
97 -4.9451 2.00000
98 -4.9330 2.00000
99 -4.8974 2.00000
100 -4.8427 2.00000
101 -4.7789 2.00000
102 -4.7536 2.00000
103 -4.7290 2.00000
104 -4.6913 2.00000
105 -4.6610 2.00000
106 -4.6341 2.00000
107 -4.5671 2.00000
108 -4.5116 2.00000
109 -4.4384 2.00000
110 -4.3750 2.00000
111 -4.3529 2.00000
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113 -4.3140 2.00000
114 -4.3009 2.00000
115 -4.2480 2.00000
116 -4.2215 2.00000
117 -4.2063 2.00000
118 -4.1120 2.00000
119 -4.0858 2.00000
120 -4.0417 2.00000
121 -3.9811 2.00000
122 -3.9585 2.00000
123 -3.8545 2.00000
124 -3.8104 2.00000
125 -3.7276 2.00000
126 -3.6981 2.00000
127 -3.6502 2.00000
128 -3.6434 2.00000
129 -3.5791 2.00000
130 -3.5672 2.00000
131 -3.4448 2.00000
132 -3.4000 2.00000
133 -3.2294 2.00000
134 -3.1958 2.00000
135 -3.1103 2.00000
136 -3.0860 2.00000
137 -3.0095 2.00000
138 -3.0065 2.00000
139 -2.8519 2.00000
140 -2.8348 2.00000
141 -2.8251 2.00000
142 -2.7819 2.00000
143 -2.6666 2.00000
144 -2.6214 2.00000
145 -2.5378 2.00000
146 -2.4625 2.00000
147 -2.3955 2.00000
148 -2.3174 2.00000
149 -2.1861 2.00000
150 -2.0752 2.00000
151 -2.0723 2.00000
152 -1.9752 2.00000
153 -1.9624 2.00000
154 -1.9286 2.00000
155 -1.9166 2.00000
156 -1.7863 2.00000
157 -1.7761 2.00000
158 -1.6937 2.00000
159 -1.6686 2.00000
160 -1.6129 2.00000
161 -1.5981 2.00000
162 -1.4610 2.00000
163 -1.4470 2.00000
164 -0.4573 0.40557
165 0.6247 -0.00000
166 0.6322 -0.00000
167 1.0992 -0.00000
168 1.1009 -0.00000
169 1.8027 -0.00000
170 1.8138 -0.00000
171 1.8592 -0.00000
172 1.8664 -0.00000
173 1.8876 -0.00000
174 1.8947 -0.00000
175 2.0448 -0.00000
176 2.0506 -0.00000
177 2.2435 -0.00000
178 2.2558 -0.00000
179 2.4376 -0.00000
180 2.4482 -0.00000
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184 2.6283 -0.00000
185 2.6363 -0.00000
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190 2.8596 -0.00000
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192 2.9017 -0.00000
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201 3.7599 -0.00000
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203 3.8742 -0.00000
204 3.8858 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2631 2.00000
2 -25.2123 2.00000
3 -24.6368 2.00000
4 -24.6280 2.00000
5 -24.2054 2.00000
6 -21.4404 2.00000
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128 -3.3210 2.00000
129 -3.2080 2.00000
130 -3.1983 2.00000
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135 -2.9035 2.00000
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137 -2.7201 2.00000
138 -2.6932 2.00000
139 -2.5885 2.00000
140 -2.5449 2.00000
141 -2.5219 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27740.97802-33138.07957 27129.24865 55.18163 -56.43947 -158.15637
Hartree 32153.44263-26871.01894 31166.56055 49.39735 -55.71237 -99.71365
E(xc) -1327.79262 -1329.45530 -1327.27769 0.03746 0.03921 -0.21616
Local -64136.99926 55729.91536-62528.84757 -114.10231 112.66273 232.64065
n-local 898.41812 907.36476 907.96615 -1.49676 0.03708 -0.08678
augment -27.46155 -17.24028 -25.04101 0.39289 0.20967 5.47579
Kinetic 4551.65153 4555.42818 4512.85009 10.37048 -1.18587 18.63484
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.2064730 -18.5291369 -19.9841705 -0.2192624 -0.3890054 -1.4216752
in kB -2.4425539 -14.1147034 -15.2230857 -0.1670247 -0.2963276 -1.0829713
external PRESSURE = -10.5934476 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.403E+02 -.853E+02 0.316E+02 -.455E+02 0.861E+02 -.361E+02 0.513E+01 -.848E+00 0.452E+01 0.688E-04 -.122E-02 0.151E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.809E+00 -.466E+01 0.132E-04 0.793E-03 0.169E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.850E+00 0.470E+01 0.319E-05 0.635E-03 -.424E-04
0.421E+02 -.854E+02 -.289E+02 -.472E+02 0.864E+02 0.334E+02 0.512E+01 -.104E+01 -.449E+01 0.799E-04 -.120E-02 -.620E-04
0.440E+02 -.117E+03 -.170E+02 -.499E+02 0.122E+03 0.167E+02 0.598E+01 -.541E+01 0.308E+00 -.842E-04 -.144E-02 0.138E-03
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.830E+00 -.470E+01 0.254E-04 0.623E-03 -.994E-05
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.822E+00 0.466E+01 0.147E-04 0.782E-03 0.519E-04
-.422E+02 -.116E+03 0.182E+02 0.483E+02 0.122E+03 -.180E+02 -.602E+01 -.552E+01 -.145E+00 0.125E-03 -.145E-02 -.721E-04
0.382E+02 -.819E+02 0.300E+02 -.434E+02 0.829E+02 -.343E+02 0.517E+01 -.926E+00 0.439E+01 -.784E-04 -.117E-02 -.916E-04
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.814E+00 -.467E+01 0.162E-04 0.791E-03 0.218E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.530E+01 0.840E+00 0.471E+01 0.167E-05 0.635E-03 -.393E-04
0.349E+02 -.845E+02 -.330E+02 -.400E+02 0.854E+02 0.374E+02 0.506E+01 -.906E+00 -.443E+01 0.270E-04 -.120E-02 -.950E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.838E+00 -.470E+01 -.159E-04 0.625E-03 -.427E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.811E+00 0.466E+01 -.420E-04 0.783E-03 0.963E-04
0.101E+02 -.141E+03 -.819E+01 -.106E+02 0.147E+03 0.859E+01 0.498E+00 -.663E+01 -.407E+00 -.233E-03 -.356E-02 0.293E-03
0.934E+01 -.489E+03 -.864E+01 -.913E+01 0.486E+03 0.851E+01 -.241E+00 0.314E+01 0.136E+00 -.245E-03 -.121E-01 0.558E-03
-.206E+03 -.747E+03 -.502E+02 0.247E+03 0.760E+03 0.433E+02 -.409E+02 -.131E+02 0.691E+01 0.384E-03 -.115E-01 0.203E-02
-.544E+02 -.772E+03 0.322E+03 0.655E+02 0.791E+03 -.364E+03 -.110E+02 -.187E+02 0.428E+02 -.701E-03 -.110E-01 -.287E-02
0.505E+02 -.779E+03 -.323E+03 -.602E+02 0.798E+03 0.366E+03 0.971E+01 -.183E+02 -.432E+02 0.636E-03 -.101E-01 0.293E-02
0.202E+03 -.745E+03 0.571E+02 -.243E+03 0.757E+03 -.521E+02 0.409E+02 -.125E+02 -.501E+01 -.119E-03 -.118E-01 -.993E-03
0.193E+03 -.697E+03 -.191E+03 -.205E+03 0.702E+03 0.203E+03 0.120E+02 -.566E+01 -.114E+02 -.156E-01 -.177E-02 0.166E-01
-.205E+03 -.676E+03 0.210E+03 0.218E+03 0.679E+03 -.221E+03 -.123E+02 -.283E+01 0.115E+02 0.144E-01 0.134E-03 -.140E-01
-----------------------------------------------------------------------------------------------
-.749E+02 0.299E+00 0.392E+00 -.568E-13 0.250E-11 0.171E-12 0.749E+02 -.214E+00 -.402E+00 -.505E-03 -.114E+00 0.472E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49803 7.76850 0.68733 0.003055 -0.001407 0.003585
6.49837 9.75303 4.82044 -0.003338 -0.005166 -0.004731
0.74935 7.76895 2.09508 -0.001764 -0.003589 -0.004858
0.74990 9.70071 3.44753 -0.001204 -0.011822 0.003698
6.54041 13.69240 4.71511 -0.007560 0.018509 0.000799
0.78852 13.60215 3.34472 0.010262 0.003224 0.013879
6.51336 11.60419 0.70130 -0.006281 -0.013611 0.005849
6.47066 5.79679 4.79003 0.001996 0.001008 0.000003
0.75849 11.60416 2.09274 0.013549 -0.002297 0.000832
0.72351 5.78006 3.40563 0.002793 0.002922 -0.001274
2.64251 16.63957 5.64865 -0.025723 -0.032688 -0.012978
6.49767 7.78437 6.11496 0.005059 -0.000567 0.003870
6.50737 9.70435 10.17690 0.002395 -0.014732 -0.009037
0.75174 7.78764 7.51193 -0.001652 -0.003857 -0.005809
0.75837 9.76001 8.80070 0.002913 -0.005039 0.010527
6.51504 13.59807 10.28450 0.003995 -0.001040 -0.011949
0.75780 13.69295 8.91604 0.001483 -0.027598 0.016197
6.51108 11.74788 6.10283 0.000272 0.001596 0.015203
6.47031 5.77785 10.21595 0.004864 0.007615 0.002209
0.75593 11.75322 7.51336 0.002167 0.013427 0.002123
0.72326 5.79736 8.83153 0.002059 0.000790 0.001869
2.66478 7.76608 0.68828 0.001028 -0.001049 0.006276
2.66910 9.74834 4.81596 0.001259 -0.001483 -0.007693
4.58138 7.76639 2.09313 0.000999 0.000965 -0.006006
4.58584 9.69913 3.44296 0.005007 -0.008549 0.000571
2.72211 13.64659 4.69054 0.003924 -0.015637 -0.000069
4.64065 13.59690 3.32896 -0.016532 0.006065 0.012523
2.67202 11.59503 0.71359 0.006579 0.003880 -0.008816
2.64028 5.79552 4.78947 0.000664 -0.002270 -0.000440
4.59952 11.59928 2.08074 -0.008936 0.006072 0.013277
4.55551 5.77817 3.40387 0.002197 0.003469 -0.001062
2.66723 7.78271 6.11390 0.001242 -0.006769 0.005322
2.67043 9.70126 10.17972 -0.000195 -0.005464 -0.004102
4.58236 7.78545 7.51322 0.000960 -0.001956 -0.005677
4.58875 9.75416 8.80756 -0.001011 -0.001725 0.007864
2.66508 13.58720 10.29933 -0.005890 -0.000139 -0.006366
4.57777 13.64117 8.94049 -0.011250 0.009647 -0.001641
2.67455 11.73268 6.11090 -0.000581 0.018266 0.005257
2.63784 5.77647 10.21718 0.000954 0.001635 0.001782
4.59417 11.73715 7.50792 0.000847 0.005994 -0.007028
4.55409 5.79667 8.83282 0.000589 -0.003078 0.002579
4.62156 16.65839 8.03504 0.045743 -0.033718 0.005428
2.77411 15.01913 5.61347 0.009834 0.003294 -0.004523
0.85242 14.93153 2.30949 -0.004579 -0.003178 -0.002070
2.55690 4.50027 5.86895 0.000408 -0.001921 0.002081
0.63940 4.47207 2.34097 0.001035 0.001609 -0.000376
2.76628 14.90749 0.50123 0.003051 0.001943 0.008312
0.85343 15.10247 8.04919 -0.102727 0.109757 -0.014395
2.55485 4.46880 0.44485 0.001732 -0.000081 -0.000897
0.64092 4.50508 7.74811 0.000529 0.000681 -0.001789
6.46066 15.08686 5.61044 -0.064084 -0.073979 -0.018860
4.70250 14.91616 2.28534 0.001169 -0.004140 -0.004084
6.38762 4.50242 5.87069 0.001053 0.000014 0.001010
4.47181 4.46906 2.34039 0.001456 0.003435 0.000904
6.60434 14.92708 0.47979 -0.006564 0.000771 0.006246
4.53587 15.03550 8.05294 -0.016159 -0.011580 0.008423
6.38791 4.47085 0.44444 0.001463 0.003136 -0.001534
4.47203 4.50496 7.74896 0.000345 -0.002591 -0.000943
0.08837 15.02140 1.65547 -0.001498 0.007267 0.002181
7.14860 4.41950 6.52264 0.002030 -0.000326 -0.000505
1.39789 4.38423 1.68854 0.001699 0.001966 0.001167
2.00285 15.02450 1.15112 0.001969 -0.005654 -0.006034
0.10709 15.73890 8.02947 0.072962 -0.084573 0.005139
7.14598 4.38570 1.09786 0.001066 0.001101 -0.001366
1.40212 4.42036 7.09682 0.002116 0.001156 0.000561
7.19956 15.72696 5.60909 0.054493 0.054535 -0.005959
3.92665 15.01709 1.64544 0.004710 0.003384 0.006336
3.31732 4.41682 6.52126 0.002506 0.001327 0.000206
5.23003 4.38265 1.68751 0.000735 0.001373 0.001040
5.83771 15.02661 1.13330 0.003254 0.008011 -0.001097
3.31347 4.38253 1.09740 0.001192 0.001036 -0.001435
5.23334 4.42171 7.09748 0.001935 -0.000485 0.000159
3.50273 18.35406 6.94194 -0.005104 -0.078477 0.001026
3.58281 17.31449 6.87738 -0.039059 0.135686 0.011136
6.18103 17.02059 7.81296 -0.031443 0.001119 0.005518
2.99905 17.22973 4.20861 0.019707 -0.003699 0.002725
4.30763 17.24397 9.48766 -0.002562 -0.014646 -0.007956
1.06751 16.97402 5.80720 0.013753 0.003695 -0.004102
3.25800 20.09868 7.20603 0.012912 -0.012268 -0.016132
4.44257 20.16339 6.09751 0.017728 0.051467 -0.012099
-----------------------------------------------------------------------------------
total drift: -0.021625 -0.028669 -0.005840
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4252183200 eV
energy without entropy= -444.4046186952 energy(sigma->0) = -444.41835178
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.925 0.163 1.792
6 0.709 0.928 0.151 1.788
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.770
9 0.725 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.954 0.484 2.066
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.790
17 0.705 0.925 0.163 1.793
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.716
26 0.704 0.918 0.165 1.787
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.709 0.930 0.152 1.791
37 0.704 0.919 0.165 1.789
38 0.724 0.921 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.485 2.067
43 1.236 2.975 0.005 4.216
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 1.245 2.940 0.010 4.194
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.941 0.010 4.196
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 4.189
56 1.235 2.977 0.005 4.218
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 0.146 0.006 0.000 0.152
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 0.154
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.959 2.263 0.008 3.230
75 1.472 3.753 0.005 5.230
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.00 177.22
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 799.342
User time (sec): 797.550
System time (sec): 1.792
Elapsed time (sec): 799.406
Maximum memory used (kb): 1575472.
Average memory used (kb): N/A
Minor page faults: 165075
Major page faults: 0
Voluntary context switches: 8420