./iterations/neb0_image03_iter49_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 19:11:02
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 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 0.099 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 26 2.36 5 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 9 2.37 30 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.333 0.657 0.529- 76 1.59 78 1.63 43 1.64 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 12 2.37 32 2.37 21 2.39
15 0.100 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.538 0.949- 55 1.68 17 2.36 7 2.36 37 2.36
17 0.101 0.542 0.824- 48 1.65 36 2.35 16 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.39
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 0.445- 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 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.540 0.434- 43 1.65 27 2.36 6 2.36 38 2.38
27 0.606 0.538 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.194- 25 2.34 27 2.36 28 2.37 7 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.34 37 2.35 17 2.35
37 0.597 0.540 0.824- 56 1.64 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 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 0.597 0.659 0.743- 77 1.60 75 1.61 56 1.64 74 1.68
43 0.356 0.593 0.522- 11 1.64 26 1.65
44 0.111 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.047- 62 1.01 36 1.68
48 0.129 0.599 0.753- 63 0.97 17 1.65
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.595 0.594 0.743- 42 1.64 37 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.032 0.623 0.734- 48 0.97
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.622 0.521- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.442 0.726 0.649- 74 1.08
74 0.453 0.684 0.642- 73 1.08 11 1.67 42 1.68
75 0.798 0.675 0.720- 42 1.61
76 0.362 0.680 0.393- 11 1.59
77 0.560 0.680 0.880- 42 1.60
78 0.125 0.668 0.549- 11 1.63
79 0.450 0.784 0.645-
80 0.578 0.766 0.516-
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848376940 0.307106010 0.063012030
0.848881320 0.385162300 0.444794720
0.098351680 0.307017500 0.192953150
0.098642220 0.383197620 0.317852870
0.855741270 0.541179800 0.436567100
0.103696620 0.537584320 0.307729480
0.849827270 0.458746650 0.064780820
0.845045180 0.229339780 0.442160680
0.099739940 0.458518300 0.193214410
0.094914670 0.228581870 0.313936230
0.332788970 0.657385150 0.529100250
0.848795610 0.307683170 0.564560940
0.849126630 0.383664240 0.939115380
0.098845090 0.308192980 0.693807130
0.099540570 0.386467870 0.812343170
0.849849850 0.537577760 0.948635890
0.101001920 0.541741060 0.823603990
0.850180170 0.464059620 0.562527450
0.845029830 0.228523640 0.942696850
0.099151970 0.465418730 0.693358660
0.095125420 0.229385620 0.814882210
0.348374760 0.307086170 0.063038730
0.348815800 0.385332190 0.444671500
0.598365020 0.307072300 0.192883820
0.599033800 0.383236200 0.317853220
0.354508730 0.539960190 0.433812010
0.606085310 0.538451200 0.308700460
0.350349280 0.458353630 0.066357700
0.345024630 0.229152380 0.442017660
0.600864570 0.458995340 0.194297130
0.595056700 0.228692160 0.313958660
0.348588940 0.307655550 0.564265240
0.349473080 0.383702420 0.939557090
0.598577390 0.307931450 0.693552030
0.599092780 0.385896580 0.812171300
0.348573180 0.536672340 0.951260060
0.596907550 0.539586190 0.824027590
0.349142210 0.464098080 0.562855010
0.345076720 0.228490380 0.942767580
0.599650580 0.464289550 0.692317530
0.595042690 0.229276440 0.814795310
0.596946690 0.659011130 0.743047010
0.355792020 0.592921480 0.521727490
0.111499120 0.589692530 0.211695220
0.334043750 0.177851290 0.541126450
0.083735470 0.176876090 0.215977720
0.362628380 0.588708980 0.046743410
0.128739520 0.599085880 0.753398200
0.333860510 0.176918880 0.041074200
0.084066010 0.178546210 0.714503260
0.853479710 0.593893880 0.526399870
0.614258280 0.590020810 0.211477920
0.833871450 0.178101030 0.541402960
0.584042250 0.177025530 0.215918440
0.861660620 0.589589340 0.044721300
0.594835470 0.594352510 0.743401970
0.833980550 0.176956400 0.040996260
0.583950800 0.178333990 0.714732100
0.011804350 0.593352910 0.151244130
0.933137080 0.174781060 0.601549820
0.182750840 0.173363670 0.155845980
0.262526440 0.593648700 0.106085450
0.031730680 0.622505290 0.733807770
0.932944640 0.173465340 0.101196360
0.183488690 0.175029470 0.654533880
0.941924780 0.621777920 0.520514090
0.513252130 0.593865860 0.152109140
0.433216940 0.174466730 0.601305460
0.682994710 0.173524230 0.155730590
0.761951330 0.594090790 0.105000860
0.432868160 0.173456860 0.101230910
0.683287240 0.174931800 0.654657130
0.442110210 0.726491600 0.649117650
0.452572810 0.683883410 0.642321530
0.797722020 0.674981390 0.720429200
0.362181250 0.679733860 0.393168460
0.560032600 0.680108420 0.879520700
0.125422360 0.668231280 0.549149070
0.449753540 0.784184880 0.645021190
0.577722390 0.766208160 0.515575180
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)
0.84837694 0.30710601 0.06301203
0.84888132 0.38516230 0.44479472
0.09835168 0.30701750 0.19295315
0.09864222 0.38319762 0.31785287
0.85574127 0.54117980 0.43656710
0.10369662 0.53758432 0.30772948
0.84982727 0.45874665 0.06478082
0.84504518 0.22933978 0.44216068
0.09973994 0.45851830 0.19321441
0.09491467 0.22858187 0.31393623
0.33278897 0.65738515 0.52910025
0.84879561 0.30768317 0.56456094
0.84912663 0.38366424 0.93911538
0.09884509 0.30819298 0.69380713
0.09954057 0.38646787 0.81234317
0.84984985 0.53757776 0.94863589
0.10100192 0.54174106 0.82360399
0.85018017 0.46405962 0.56252745
0.84502983 0.22852364 0.94269685
0.09915197 0.46541873 0.69335866
0.09512542 0.22938562 0.81488221
0.34837476 0.30708617 0.06303873
0.34881580 0.38533219 0.44467150
0.59836502 0.30707230 0.19288382
0.59903380 0.38323620 0.31785322
0.35450873 0.53996019 0.43381201
0.60608531 0.53845120 0.30870046
0.35034928 0.45835363 0.06635770
0.34502463 0.22915238 0.44201766
0.60086457 0.45899534 0.19429713
0.59505670 0.22869216 0.31395866
0.34858894 0.30765555 0.56426524
0.34947308 0.38370242 0.93955709
0.59857739 0.30793145 0.69355203
0.59909278 0.38589658 0.81217130
0.34857318 0.53667234 0.95126006
0.59690755 0.53958619 0.82402759
0.34914221 0.46409808 0.56285501
0.34507672 0.22849038 0.94276758
0.59965058 0.46428955 0.69231753
0.59504269 0.22927644 0.81479531
0.59694669 0.65901113 0.74304701
0.35579202 0.59292148 0.52172749
0.11149912 0.58969253 0.21169522
0.33404375 0.17785129 0.54112645
0.08373547 0.17687609 0.21597772
0.36262838 0.58870898 0.04674341
0.12873952 0.59908588 0.75339820
0.33386051 0.17691888 0.04107420
0.08406601 0.17854621 0.71450326
0.85347971 0.59389388 0.52639987
0.61425828 0.59002081 0.21147792
0.83387145 0.17810103 0.54140296
0.58404225 0.17702553 0.21591844
0.86166062 0.58958934 0.04472130
0.59483547 0.59435251 0.74340197
0.83398055 0.17695640 0.04099626
0.58395080 0.17833399 0.71473210
0.01180435 0.59335291 0.15124413
0.93313708 0.17478106 0.60154982
0.18275084 0.17336367 0.15584598
0.26252644 0.59364870 0.10608545
0.03173068 0.62250529 0.73380777
0.93294464 0.17346534 0.10119636
0.18348869 0.17502947 0.65453388
0.94192478 0.62177792 0.52051409
0.51325213 0.59386586 0.15210914
0.43321694 0.17446673 0.60130546
0.68299471 0.17352423 0.15573059
0.76195133 0.59409079 0.10500086
0.43286816 0.17345686 0.10123091
0.68328724 0.17493180 0.65465713
0.44211021 0.72649160 0.64911765
0.45257281 0.68388341 0.64232153
0.79772202 0.67498139 0.72042920
0.36218125 0.67973386 0.39316846
0.56003260 0.68010842 0.87952070
0.12542236 0.66823128 0.54914907
0.44975354 0.78418488 0.64502119
0.57772239 0.76620816 0.51557518
position of ions in cartesian coordinates (Angst):
6.50119733 7.77782823 0.68287775
6.50506244 9.75469744 4.82035603
0.75367876 7.77558661 2.09108345
0.75590520 9.70493956 3.44465419
6.55763093 13.70602785 4.73119117
0.79463757 13.61496801 3.33494438
6.51231135 11.61830941 0.70204659
6.47566572 5.80830514 4.79181025
0.76431713 11.61252617 2.09391480
0.72734061 5.78911016 3.40220855
2.55019516 16.64906779 5.73399698
6.50440564 7.79244550 6.11829369
6.50694228 9.71675728 10.17743754
0.75745981 7.80535705 7.51896826
0.76278934 9.78776257 8.80357414
6.51248439 13.61480187 10.28061379
0.77398781 13.72024243 8.92561058
6.51501566 11.75286675 6.09625623
6.47554809 5.78763541 10.21625086
0.75981146 11.78728784 7.51410807
0.72895561 5.80946609 8.83109038
2.66963062 7.77732576 0.68316711
2.67301036 9.75900011 4.81902066
4.58533098 7.77697448 2.09033211
4.59045591 9.70591665 3.44465799
2.71663585 13.67513976 4.70133354
4.64449234 13.63692278 3.34546715
2.68476157 11.60835570 0.71913565
2.64395824 5.80355901 4.79026031
4.60448529 11.62460778 2.10564852
4.55997900 5.79190338 3.40245163
2.67127191 7.79174599 6.11508911
2.67804716 9.71772423 10.18222447
4.58695840 7.79873349 7.51620367
4.59090788 9.77329396 8.80171154
2.67115114 13.59187102 10.30905260
4.57416225 13.66566777 8.93020124
2.67551167 11.75384079 6.09980609
2.64435741 5.78679306 10.21701738
4.59518236 11.75869000 7.50282508
4.55987164 5.80670097 8.83014862
4.57446218 16.69024768 8.05259364
2.72646983 15.01644799 5.65409646
0.85442891 14.93467095 2.29419614
2.55981066 4.50429734 5.86432803
0.64167328 4.47959923 2.34060671
2.77885754 14.90976137 0.50657049
0.98654382 15.17256881 8.16477218
2.55840647 4.48068294 0.44513178
0.64420624 4.52189702 7.74325760
6.54030037 15.04107518 5.70473226
4.70712263 14.94298504 2.29184120
6.39004031 4.51062231 5.86732464
4.47557417 4.48338398 2.33996427
6.60299150 14.93205754 0.48465636
4.55828369 15.05269054 8.05644043
6.39087635 4.48163318 0.44428713
4.47487338 4.51652230 7.74573760
0.09045791 15.02737447 1.63907196
7.15072276 4.42654008 6.51915180
1.40043796 4.39064298 1.68894341
2.01176636 15.03486571 1.14967560
0.24315537 15.76569348 7.95246559
7.14924807 4.39321789 1.09669126
1.40609218 4.43283136 7.09335384
7.21806378 15.74727196 5.64094653
3.93310240 15.04036554 1.64844630
3.31978473 4.41857930 6.51650361
5.23385676 4.39470935 1.68769289
5.83890924 15.04606217 1.13792162
3.31711200 4.39300313 1.09706569
5.23609845 4.43035775 7.09468953
3.38793475 18.39927156 7.03465674
3.46811070 17.32016802 6.96100542
6.11302361 17.09471368 7.80747855
2.77543114 17.21507569 4.26086882
4.29158582 17.22456187 9.53159450
0.96112409 16.92375904 5.95127125
3.44650635 19.86042311 6.99026234
4.42714445 19.40514110 5.58742228
--------------------------------------------------------------------------------------------------------
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 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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 2355
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2098700E+04 (-0.1159976E+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 = 22459.32749604
-Hartree energ DENC = -36641.94895968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78234282
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01297821
eigenvalues EBANDS = -528.56073876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.70047151 eV
energy without entropy = 2098.68749330 energy(sigma->0) = 2098.69614544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2237860E+04 (-0.2148073E+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 = 22459.32749604
-Hartree energ DENC = -36641.94895968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78234282
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00701423
eigenvalues EBANDS = -2766.41429265
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.15904636 eV
energy without entropy = -139.16606058 energy(sigma->0) = -139.16138443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3248897E+03 (-0.3193744E+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 = 22459.32749604
-Hartree energ DENC = -36641.94895968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78234282
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03103461
eigenvalues EBANDS = -3091.26594127
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.04874382 eV
energy without entropy = -464.01770921 energy(sigma->0) = -464.03839895
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1290144E+02 (-0.1285596E+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 = 22459.32749604
-Hartree energ DENC = -36641.94895968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78234282
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03142293
eigenvalues EBANDS = -3104.16699173
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.95018260 eV
energy without entropy = -476.91875967 energy(sigma->0) = -476.93970829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4529039E+00 (-0.4526706E+00)
number of electron 325.9999736 magnetization
augmentation part 12.3251274 magnetization
Broyden mixing:
rms(total) = 0.43249E+01 rms(broyden)= 0.43218E+01
rms(prec ) = 0.45267E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -36641.94895968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.78234282
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03145446
eigenvalues EBANDS = -3104.61986410
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.40308650 eV
energy without entropy = -477.37163204 energy(sigma->0) = -477.39260168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2432522E+02 (-0.1474898E+02)
number of electron 325.9999764 magnetization
augmentation part 7.8974379 magnetization
Broyden mixing:
rms(total) = 0.42284E+01 rms(broyden)= 0.42262E+01
rms(prec ) = 0.46381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5205
0.5205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37032.67529803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.89020077
PAW double counting = 19957.27498975 -19288.78147186
entropy T*S EENTRO = 0.01919485
eigenvalues EBANDS = -2710.01485021
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.07786448 eV
energy without entropy = -453.09705933 energy(sigma->0) = -453.08426277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.7875740E+00 (-0.8354844E+01)
number of electron 325.9999768 magnetization
augmentation part 9.5992105 magnetization
Broyden mixing:
rms(total) = 0.21898E+01 rms(broyden)= 0.21865E+01
rms(prec ) = 0.23250E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7555
1.1568 0.3541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37066.64594030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48222882
PAW double counting = 23431.45779684 -22761.08813922
entropy T*S EENTRO = -0.02332411
eigenvalues EBANDS = -2677.25743080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.86543852 eV
energy without entropy = -453.84211442 energy(sigma->0) = -453.85766382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6437616E+01 (-0.9745480E+00)
number of electron 325.9999771 magnetization
augmentation part 9.6360073 magnetization
Broyden mixing:
rms(total) = 0.13651E+01 rms(broyden)= 0.13649E+01
rms(prec ) = 0.14987E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1122
0.3939 0.9526 1.9902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37114.99075883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.28768538
PAW double counting = 28999.08878408 -28329.66495185
entropy T*S EENTRO = -0.01554117
eigenvalues EBANDS = -2626.34241031
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.42782246 eV
energy without entropy = -447.41228129 energy(sigma->0) = -447.42264207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.4578248E+00 (-0.2012995E+01)
number of electron 325.9999801 magnetization
augmentation part 8.8307546 magnetization
Broyden mixing:
rms(total) = 0.12003E+01 rms(broyden)= 0.11898E+01
rms(prec ) = 0.12553E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
1.9693 0.9656 0.3849 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37141.92114703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57253947
PAW double counting = 34842.02063298 -34173.68993122
entropy T*S EENTRO = 0.02162691
eigenvalues EBANDS = -2604.18308902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.96999767 eV
energy without entropy = -446.99162458 energy(sigma->0) = -446.97720664
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.8324861E+00 (-0.3820503E+00)
number of electron 325.9999799 magnetization
augmentation part 8.8116633 magnetization
Broyden mixing:
rms(total) = 0.10760E+01 rms(broyden)= 0.10753E+01
rms(prec ) = 0.11299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
1.9139 0.9667 0.3932 0.4701 0.4701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37142.90896321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.56178514
PAW double counting = 34900.48472276 -34231.91869836
entropy T*S EENTRO = 0.02948381
eigenvalues EBANDS = -2602.59521197
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13751158 eV
energy without entropy = -446.16699539 energy(sigma->0) = -446.14733952
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.5715525E+00 (-0.3606195E-01)
number of electron 325.9999798 magnetization
augmentation part 8.8525290 magnetization
Broyden mixing:
rms(total) = 0.95522E+00 rms(broyden)= 0.95489E+00
rms(prec ) = 0.10113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9324
1.6592 1.1165 1.1165 0.9249 0.3986 0.3786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37141.82532383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.36217086
PAW double counting = 34547.46538612 -33878.59371132
entropy T*S EENTRO = 0.01266239
eigenvalues EBANDS = -2603.19651353
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.56595907 eV
energy without entropy = -445.57862146 energy(sigma->0) = -445.57017986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.1200251E+01 (-0.2391562E+00)
number of electron 325.9999770 magnetization
augmentation part 9.5699510 magnetization
Broyden mixing:
rms(total) = 0.90528E+00 rms(broyden)= 0.89378E+00
rms(prec ) = 0.99917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9557
2.2423 1.0165 1.0165 0.8301 0.8301 0.3774 0.3774
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37144.62553175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.56207624
PAW double counting = 33456.80912437 -32787.17484114
entropy T*S EENTRO = -0.02971523
eigenvalues EBANDS = -2599.11619038
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36570765 eV
energy without entropy = -444.33599242 energy(sigma->0) = -444.35580257
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1888611E+00 (-0.9641726E+00)
number of electron 325.9999797 magnetization
augmentation part 8.9387689 magnetization
Broyden mixing:
rms(total) = 0.57525E+00 rms(broyden)= 0.56250E+00
rms(prec ) = 0.61559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8919
2.3372 1.0634 1.0634 0.6818 0.6818 0.5745 0.3819 0.3509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37146.76322047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06561733
PAW double counting = 34632.32911488 -33962.88244939
entropy T*S EENTRO = 0.00394239
eigenvalues EBANDS = -2598.51694377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.55456878 eV
energy without entropy = -444.55851117 energy(sigma->0) = -444.55588291
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.3849155E+00 (-0.2434147E-01)
number of electron 325.9999792 magnetization
augmentation part 9.0370453 magnetization
Broyden mixing:
rms(total) = 0.24977E+00 rms(broyden)= 0.24970E+00
rms(prec ) = 0.27521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9471
2.3547 1.2755 1.2755 1.0102 0.5932 0.5932 0.6744 0.3737 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37150.31373134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01110368
PAW double counting = 34524.08730653 -33854.54247850
entropy T*S EENTRO = -0.02767220
eigenvalues EBANDS = -2594.59355172
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16965331 eV
energy without entropy = -444.14198111 energy(sigma->0) = -444.16042924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.1180359E-01 (-0.3238600E-01)
number of electron 325.9999784 magnetization
augmentation part 9.2521886 magnetization
Broyden mixing:
rms(total) = 0.24324E+00 rms(broyden)= 0.23902E+00
rms(prec ) = 0.25873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0218
2.3864 1.6554 1.6554 0.9062 0.9062 0.8493 0.5535 0.5535 0.3761 0.3761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37153.20644540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93825266
PAW double counting = 34568.08707506 -33898.46836418
entropy T*S EENTRO = -0.06161818
eigenvalues EBANDS = -2591.65611992
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15784972 eV
energy without entropy = -444.09623154 energy(sigma->0) = -444.13731032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1436655E-01 (-0.3721825E-02)
number of electron 325.9999789 magnetization
augmentation part 9.1337817 magnetization
Broyden mixing:
rms(total) = 0.82043E-01 rms(broyden)= 0.79902E-01
rms(prec ) = 0.86384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0543
2.4897 1.8082 1.8082 0.9682 0.9682 0.8610 0.8610 0.5404 0.5404 0.3762
0.3762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37158.17840368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16891523
PAW double counting = 34801.18933215 -34131.64043951
entropy T*S EENTRO = -0.02527010
eigenvalues EBANDS = -2586.89572058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17221626 eV
energy without entropy = -444.14694616 energy(sigma->0) = -444.16379289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2275921E-01 (-0.9162947E-03)
number of electron 325.9999783 magnetization
augmentation part 9.2678956 magnetization
Broyden mixing:
rms(total) = 0.25465E+00 rms(broyden)= 0.25288E+00
rms(prec ) = 0.28104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0592
2.2862 2.2862 1.4396 1.4396 1.0297 1.0297 0.5741 0.5741 0.6488 0.6488
0.3768 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37161.62632438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24348032
PAW double counting = 34844.61010939 -34175.04326171
entropy T*S EENTRO = -0.06609173
eigenvalues EBANDS = -2583.52225761
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.19497548 eV
energy without entropy = -444.12888375 energy(sigma->0) = -444.17294490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.3520254E-01 (-0.6025423E-03)
number of electron 325.9999788 magnetization
augmentation part 9.1590960 magnetization
Broyden mixing:
rms(total) = 0.27173E-01 rms(broyden)= 0.17673E-01
rms(prec ) = 0.19291E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0964
2.3081 2.3081 1.6504 1.6504 1.1516 1.0213 1.0213 0.5716 0.5716 0.6226
0.6226 0.3769 0.3769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37161.54174647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29548190
PAW double counting = 34851.04862112 -34181.48640848
entropy T*S EENTRO = -0.03645041
eigenvalues EBANDS = -2583.64864083
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15977293 eV
energy without entropy = -444.12332252 energy(sigma->0) = -444.14762279
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2083374E-01 (-0.6273111E-03)
number of electron 325.9999789 magnetization
augmentation part 9.1206396 magnetization
Broyden mixing:
rms(total) = 0.81673E-01 rms(broyden)= 0.80671E-01
rms(prec ) = 0.88968E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0937
2.7826 2.3890 1.4942 1.4942 1.0578 1.0578 1.0923 0.7738 0.5782 0.5782
0.6298 0.6298 0.3768 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37162.45401495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.34197764
PAW double counting = 34878.20257155 -34208.65889095
entropy T*S EENTRO = -0.02223639
eigenvalues EBANDS = -2582.79938380
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18060667 eV
energy without entropy = -444.15837028 energy(sigma->0) = -444.17319454
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.3547387E-02 (-0.1366586E-03)
number of electron 325.9999788 magnetization
augmentation part 9.1475042 magnetization
Broyden mixing:
rms(total) = 0.15047E-01 rms(broyden)= 0.14391E-01
rms(prec ) = 0.15898E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1068
2.6030 2.5023 1.5125 1.5125 1.3029 1.3029 0.9414 0.9414 0.8307 0.5766
0.5766 0.6230 0.6230 0.3768 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37163.47073278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35594327
PAW double counting = 34880.63632262 -34211.09076483
entropy T*S EENTRO = -0.03336912
eigenvalues EBANDS = -2581.78382868
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17705928 eV
energy without entropy = -444.14369016 energy(sigma->0) = -444.16593624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3378122E-02 (-0.1323487E-03)
number of electron 325.9999787 magnetization
augmentation part 9.1710213 magnetization
Broyden mixing:
rms(total) = 0.39158E-01 rms(broyden)= 0.38679E-01
rms(prec ) = 0.43084E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0969
2.8438 2.3455 1.4640 1.4640 1.2935 1.2935 0.9718 0.9718 0.8752 0.8752
0.5761 0.5761 0.6233 0.6233 0.3768 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37163.74936395
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33888304
PAW double counting = 34867.05165341 -34197.50122771
entropy T*S EENTRO = -0.04180544
eigenvalues EBANDS = -2581.48794698
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18043740 eV
energy without entropy = -444.13863196 energy(sigma->0) = -444.16650226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.3372423E-03 (-0.4833823E-04)
number of electron 325.9999788 magnetization
augmentation part 9.1510811 magnetization
Broyden mixing:
rms(total) = 0.86647E-02 rms(broyden)= 0.78595E-02
rms(prec ) = 0.88358E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
3.1660 2.7167 1.7562 1.5142 1.5142 1.1636 1.1636 0.9852 0.9444 0.9444
0.5765 0.5765 0.7192 0.6357 0.6357 0.3768 0.3768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37164.12128211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35487636
PAW double counting = 34874.60926262 -34205.06611009
entropy T*S EENTRO = -0.03403118
eigenvalues EBANDS = -2581.13286049
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18077464 eV
energy without entropy = -444.14674346 energy(sigma->0) = -444.16943092
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1942440E-02 (-0.3602454E-04)
number of electron 325.9999788 magnetization
augmentation part 9.1580220 magnetization
Broyden mixing:
rms(total) = 0.84082E-02 rms(broyden)= 0.83579E-02
rms(prec ) = 0.93424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1992
3.7391 2.6767 2.4470 1.4583 1.4583 1.1533 1.1533 0.9668 0.9668 0.5766
0.5766 0.8046 0.8046 0.7868 0.3768 0.3768 0.6320 0.6320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37164.72303656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35585355
PAW double counting = 34867.91920752 -34198.37770272
entropy T*S EENTRO = -0.03658163
eigenvalues EBANDS = -2580.52982749
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18271709 eV
energy without entropy = -444.14613545 energy(sigma->0) = -444.17052321
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5814806E-03 (-0.1038377E-04)
number of electron 325.9999788 magnetization
augmentation part 9.1528217 magnetization
Broyden mixing:
rms(total) = 0.46209E-02 rms(broyden)= 0.44853E-02
rms(prec ) = 0.49619E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
4.3473 2.5679 2.4203 1.5498 1.5498 1.0514 1.0514 1.0225 1.0225 0.9712
0.9712 0.5767 0.5767 0.3768 0.3768 0.8774 0.6338 0.6338 0.7286
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37165.11728898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36414060
PAW double counting = 34870.83781456 -34201.29922887
entropy T*S EENTRO = -0.03453222
eigenvalues EBANDS = -2580.14357391
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18329857 eV
energy without entropy = -444.14876635 energy(sigma->0) = -444.17178783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1576
total energy-change (2. order) :-0.3185337E-03 (-0.4005714E-05)
number of electron 325.9999788 magnetization
augmentation part 9.1523987 magnetization
Broyden mixing:
rms(total) = 0.47558E-02 rms(broyden)= 0.47495E-02
rms(prec ) = 0.51936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
5.1927 2.8266 2.4633 1.5748 1.5748 1.4597 1.1331 1.1331 1.0483 1.0483
1.0225 0.5767 0.5767 0.3768 0.3768 0.8060 0.8060 0.7269 0.6355 0.6355
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37165.33507795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36630692
PAW double counting = 34874.33404609 -34204.79523643
entropy T*S EENTRO = -0.03452631
eigenvalues EBANDS = -2579.92849967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18361710 eV
energy without entropy = -444.14909079 energy(sigma->0) = -444.17210833
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.1922112E-03 (-0.4084698E-05)
number of electron 325.9999788 magnetization
augmentation part 9.1534951 magnetization
Broyden mixing:
rms(total) = 0.21564E-02 rms(broyden)= 0.21473E-02
rms(prec ) = 0.23427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3250
5.7997 2.6468 2.4898 2.1574 1.4566 1.4566 1.0813 1.0813 0.9704 0.9704
1.0284 1.0284 0.5767 0.5767 0.3768 0.3768 0.8719 0.8719 0.7389 0.6343
0.6343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37165.43005465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36260650
PAW double counting = 34872.93847727 -34203.39722575
entropy T*S EENTRO = -0.03495195
eigenvalues EBANDS = -2579.83203098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18380931 eV
energy without entropy = -444.14885736 energy(sigma->0) = -444.17215866
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1136
total energy-change (2. order) :-0.6405088E-04 (-0.4862795E-06)
number of electron 325.9999788 magnetization
augmentation part 9.1532993 magnetization
Broyden mixing:
rms(total) = 0.25552E-02 rms(broyden)= 0.25551E-02
rms(prec ) = 0.27996E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
6.5943 2.7090 2.7090 2.4206 1.4613 1.4613 1.1209 1.1209 1.0914 1.0914
1.0895 1.0895 0.5767 0.5767 0.3768 0.3768 0.6343 0.6343 0.8204 0.8204
0.8282 0.7459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37165.47566030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36286939
PAW double counting = 34873.14082602 -34203.59922926
entropy T*S EENTRO = -0.03485836
eigenvalues EBANDS = -2579.78719110
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18387336 eV
energy without entropy = -444.14901500 energy(sigma->0) = -444.17225391
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.4437401E-04 (-0.9207334E-06)
number of electron 325.9999788 magnetization
augmentation part 9.1545345 magnetization
Broyden mixing:
rms(total) = 0.52773E-03 rms(broyden)= 0.45107E-03
rms(prec ) = 0.50803E-03
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
6.9407 2.8058 2.4906 2.4906 1.5085 1.5085 1.0959 1.0959 1.1875 1.0076
1.0076 0.5767 0.5767 0.3768 0.3768 0.9334 0.9334 1.0115 0.6345 0.6345
0.8507 0.8507 0.7269
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37165.49274262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36109338
PAW double counting = 34871.77239316 -34202.22988160
entropy T*S EENTRO = -0.03530516
eigenvalues EBANDS = -2579.76884513
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18391774 eV
energy without entropy = -444.14861257 energy(sigma->0) = -444.17214935
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1651167E-04 (-0.1777443E-06)
number of electron 325.9999788 magnetization
augmentation part 9.1545506 magnetization
Broyden mixing:
rms(total) = 0.30244E-03 rms(broyden)= 0.30004E-03
rms(prec ) = 0.34307E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3966
7.0841 2.7565 2.5621 2.5621 1.5489 1.5489 1.1656 1.1656 1.2083 1.2083
1.3503 1.0038 1.0038 0.5767 0.5767 0.3768 0.3768 0.6346 0.6346 0.9656
0.8059 0.8059 0.8620 0.7340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37165.48616240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36030497
PAW double counting = 34871.09399938 -34201.55135473
entropy T*S EENTRO = -0.03527605
eigenvalues EBANDS = -2579.77481566
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18393425 eV
energy without entropy = -444.14865820 energy(sigma->0) = -444.17217556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.2395947E-04 (-0.2678223E-06)
number of electron 325.9999788 magnetization
augmentation part 9.1550808 magnetization
Broyden mixing:
rms(total) = 0.12492E-02 rms(broyden)= 0.12445E-02
rms(prec ) = 0.13718E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
7.2411 2.9920 2.4647 2.3479 1.5076 1.5076 1.1166 1.1166 1.4204 1.1095
1.1095 1.1857 1.1857 0.5767 0.5767 0.3768 0.3768 0.6345 0.6345 0.8801
0.8801 0.9566 0.9566 0.7467 0.7804
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37165.49284844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35964781
PAW double counting = 34870.67446263 -34201.13146358
entropy T*S EENTRO = -0.03544017
eigenvalues EBANDS = -2579.76768669
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18395821 eV
energy without entropy = -444.14851803 energy(sigma->0) = -444.17214482
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.9220654E-05 (-0.8037114E-07)
number of electron 325.9999788 magnetization
augmentation part 9.1550808 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22459.32749604
-Hartree energ DENC = -37165.50524480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36014165
PAW double counting = 34870.93918933 -34201.39640963
entropy T*S EENTRO = -0.03529342
eigenvalues EBANDS = -2579.75572080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18396743 eV
energy without entropy = -444.14867401 energy(sigma->0) = -444.17220296
--------------------------------------------------------------------------------------------------------
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 -89.7366 2 -89.7652 3 -89.7349 4 -89.7349 5 -89.8618
6 -89.8746 7 -89.5964 8 -90.0783 9 -89.5957 10 -90.0722
11 -90.3480 12 -89.7038 13 -89.7396 14 -89.7144 15 -89.7913
16 -89.8524 17 -89.8489 18 -89.7132 19 -90.0693 20 -89.7283
21 -90.0803 22 -89.7328 23 -89.7758 24 -89.7359 25 -89.7371
26 -89.9629 27 -89.8656 28 -89.5693 29 -90.0826 30 -89.5980
31 -90.0707 32 -89.7089 33 -89.7395 34 -89.7099 35 -89.7813
36 -89.7946 37 -89.9342 38 -89.7321 39 -90.0680 40 -89.7383
41 -90.0779 42 -90.2371 43 -76.5077 44 -76.6782 45 -76.8648
46 -76.8668 47 -76.6113 48 -76.4117 49 -76.8663 50 -76.8673
51 -76.3683 52 -76.6489 53 -76.8583 54 -76.8645 55 -76.6524
56 -76.4757 57 -76.8669 58 -76.8611 59 -39.8732 60 -40.1698
61 -40.2025 62 -39.8360 63 -40.3111 64 -40.1999 65 -40.1730
66 -40.1709 67 -39.8140 68 -40.1773 69 -40.1998 70 -39.8191
71 -40.2013 72 -40.1687 73 -37.6378 74 -67.9227 75 -80.5684
76 -80.3778 77 -80.3619 78 -80.8599 79 -79.2957 80 -78.8022
E-fermi : -0.7698 XC(G=0): -5.5516 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1239 2.00000
2 -24.9246 2.00000
3 -24.4384 2.00000
4 -24.3504 2.00000
5 -22.9095 2.00000
6 -21.6043 2.00000
7 -21.5611 2.00000
8 -21.4637 2.00000
9 -21.0735 2.00000
10 -21.0728 2.00000
11 -21.0694 2.00000
12 -21.0671 2.00000
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14 -20.8609 2.00000
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16 -20.6863 2.00000
17 -20.6333 2.00000
18 -20.6315 2.00000
19 -20.5919 2.00000
20 -20.5722 2.00000
21 -20.5051 2.00000
22 -20.3118 2.00000
23 -15.9655 2.00000
24 -12.2402 2.00000
25 -11.5662 2.00000
26 -11.2441 2.00000
27 -11.1647 2.00000
28 -10.8273 2.00000
29 -10.8175 2.00000
30 -10.6138 2.00000
31 -10.5003 2.00000
32 -10.3197 2.00000
33 -10.2924 2.00000
34 -10.1973 2.00000
35 -10.1831 2.00000
36 -10.0947 2.00000
37 -10.0748 2.00000
38 -9.9633 2.00000
39 -9.9369 2.00000
40 -9.9179 2.00000
41 -9.5990 2.00000
42 -9.5601 2.00000
43 -9.5199 2.00000
44 -9.5068 2.00000
45 -9.3780 2.00000
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47 -9.1643 2.00000
48 -9.0498 2.00000
49 -8.9594 2.00000
50 -8.7624 2.00000
51 -8.7251 2.00000
52 -8.5890 2.00000
53 -8.5539 2.00000
54 -8.3518 2.00000
55 -8.2175 2.00000
56 -8.0173 2.00000
57 -7.9466 2.00000
58 -7.8388 2.00000
59 -7.6925 2.00000
60 -7.6727 2.00000
61 -7.5654 2.00000
62 -7.5243 2.00000
63 -7.4575 2.00000
64 -7.4321 2.00000
65 -7.0283 2.00000
66 -6.9565 2.00000
67 -6.9283 2.00000
68 -6.8867 2.00000
69 -6.8512 2.00000
70 -6.7933 2.00000
71 -6.7724 2.00000
72 -6.7239 2.00000
73 -6.6635 2.00000
74 -6.6564 2.00000
75 -6.5851 2.00000
76 -6.5323 2.00000
77 -6.4016 2.00000
78 -6.2628 2.00000
79 -6.1855 2.00000
80 -6.1253 2.00000
81 -5.8897 2.00000
82 -5.7422 2.00000
83 -5.6837 2.00000
84 -5.6255 2.00000
85 -5.6121 2.00000
86 -5.5912 2.00000
87 -5.5196 2.00000
88 -5.5120 2.00000
89 -5.4490 2.00000
90 -5.3850 2.00000
91 -5.3079 2.00000
92 -5.2322 2.00000
93 -5.2247 2.00000
94 -5.0764 2.00000
95 -5.0121 2.00000
96 -4.9429 2.00000
97 -4.8927 2.00000
98 -4.8884 2.00000
99 -4.8692 2.00000
100 -4.8068 2.00000
101 -4.7428 2.00000
102 -4.6599 2.00000
103 -4.6458 2.00000
104 -4.5940 2.00000
105 -4.5816 2.00000
106 -4.5735 2.00000
107 -4.5257 2.00000
108 -4.5186 2.00000
109 -4.4537 2.00000
110 -4.4178 2.00000
111 -4.3955 2.00000
112 -4.3692 2.00000
113 -4.3225 2.00000
114 -4.2978 2.00000
115 -4.2849 2.00000
116 -4.2582 2.00000
117 -4.1191 2.00000
118 -4.0829 2.00000
119 -4.0018 2.00000
120 -3.9948 2.00000
121 -3.9562 2.00000
122 -3.9520 2.00000
123 -3.8825 2.00000
124 -3.6453 2.00000
125 -3.6147 2.00000
126 -3.6017 2.00000
127 -3.5821 2.00000
128 -3.4915 2.00000
129 -3.4254 2.00000
130 -3.3988 2.00000
131 -3.3832 2.00000
132 -3.3619 2.00000
133 -3.3363 2.00000
134 -3.3309 2.00000
135 -3.0933 2.00000
136 -3.0597 2.00000
137 -3.0215 2.00000
138 -2.5387 2.00000
139 -2.5151 2.00000
140 -2.4365 2.00000
141 -2.3404 2.00000
142 -2.3000 2.00000
143 -2.2116 2.00000
144 -2.2078 2.00000
145 -2.1980 2.00000
146 -2.1717 2.00000
147 -2.1322 2.00000
148 -2.1242 2.00000
149 -2.1073 2.00000
150 -2.0532 2.00000
151 -2.0000 2.00000
152 -1.9500 2.00000
153 -1.8922 2.00000
154 -1.8466 2.00000
155 -1.8279 2.00000
156 -1.6981 2.00000
157 -1.6497 2.00000
158 -1.5691 2.00000
159 -1.5309 2.00000
160 -1.3355 2.00047
161 -1.0900 2.04604
162 -0.8615 1.69307
163 -0.7218 0.60597
164 -0.5363 -0.06982
165 0.4286 -0.00000
166 0.7432 -0.00000
167 0.7493 -0.00000
168 0.8206 -0.00000
169 0.8230 -0.00000
170 0.8290 -0.00000
171 0.9988 -0.00000
172 1.0245 -0.00000
173 1.0607 -0.00000
174 1.1119 -0.00000
175 1.1708 -0.00000
176 1.3191 -0.00000
177 1.3366 -0.00000
178 1.4833 -0.00000
179 1.6637 -0.00000
180 1.6947 -0.00000
181 1.8068 -0.00000
182 1.8122 -0.00000
183 2.1792 -0.00000
184 2.1888 -0.00000
185 2.2617 -0.00000
186 2.3362 -0.00000
187 2.3509 -0.00000
188 2.3911 -0.00000
189 2.5084 -0.00000
190 2.5573 -0.00000
191 2.5798 -0.00000
192 2.6075 -0.00000
193 2.6304 -0.00000
194 2.6669 -0.00000
195 2.6782 -0.00000
196 2.9215 -0.00000
197 2.9284 -0.00000
198 2.9944 -0.00000
199 3.0904 -0.00000
200 3.2609 -0.00000
201 3.2899 -0.00000
202 3.2997 -0.00000
203 3.3075 -0.00000
204 3.3202 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1227 2.00000
2 -24.9246 2.00000
3 -24.4377 2.00000
4 -24.3498 2.00000
5 -22.9091 2.00000
6 -21.4472 2.00000
7 -21.4452 2.00000
8 -21.4142 2.00000
9 -21.4123 2.00000
10 -21.2990 2.00000
11 -21.2816 2.00000
12 -20.7540 2.00000
13 -20.7521 2.00000
14 -20.7245 2.00000
15 -20.7141 2.00000
16 -20.7113 2.00000
17 -20.6854 2.00000
18 -20.6508 2.00000
19 -20.5850 2.00000
20 -20.5140 2.00000
21 -20.4796 2.00000
22 -20.4522 2.00000
23 -15.9649 2.00000
24 -11.7140 2.00000
25 -11.7050 2.00000
26 -11.0998 2.00000
27 -11.0722 2.00000
28 -10.8647 2.00000
29 -10.8211 2.00000
30 -10.7076 2.00000
31 -10.6954 2.00000
32 -10.6245 2.00000
33 -10.5116 2.00000
34 -10.4444 2.00000
35 -10.3949 2.00000
36 -10.2303 2.00000
37 -10.1854 2.00000
38 -10.1673 2.00000
39 -10.1247 2.00000
40 -9.6313 2.00000
41 -9.6102 2.00000
42 -9.5597 2.00000
43 -9.4829 2.00000
44 -9.4435 2.00000
45 -9.3498 2.00000
46 -9.2848 2.00000
47 -9.2815 2.00000
48 -9.2256 2.00000
49 -9.1832 2.00000
50 -8.5879 2.00000
51 -8.5525 2.00000
52 -8.5312 2.00000
53 -8.3385 2.00000
54 -8.3313 2.00000
55 -8.2557 2.00000
56 -8.1624 2.00000
57 -7.9412 2.00000
58 -7.8262 2.00000
59 -7.6629 2.00000
60 -7.4326 2.00000
61 -7.4233 2.00000
62 -7.3610 2.00000
63 -7.3442 2.00000
64 -7.2304 2.00000
65 -7.2202 2.00000
66 -6.9607 2.00000
67 -6.8800 2.00000
68 -6.7749 2.00000
69 -6.7478 2.00000
70 -6.6569 2.00000
71 -6.5822 2.00000
72 -6.5202 2.00000
73 -6.5001 2.00000
74 -6.3938 2.00000
75 -6.2527 2.00000
76 -5.9790 2.00000
77 -5.9121 2.00000
78 -5.8681 2.00000
79 -5.8293 2.00000
80 -5.7805 2.00000
81 -5.7420 2.00000
82 -5.7049 2.00000
83 -5.6273 2.00000
84 -5.5459 2.00000
85 -5.5241 2.00000
86 -5.4568 2.00000
87 -5.3954 2.00000
88 -5.3440 2.00000
89 -5.3253 2.00000
90 -5.3000 2.00000
91 -5.2758 2.00000
92 -5.2636 2.00000
93 -5.2220 2.00000
94 -5.1627 2.00000
95 -5.1118 2.00000
96 -5.0748 2.00000
97 -5.0266 2.00000
98 -4.8919 2.00000
99 -4.8762 2.00000
100 -4.8562 2.00000
101 -4.8373 2.00000
102 -4.7906 2.00000
103 -4.7810 2.00000
104 -4.7617 2.00000
105 -4.6991 2.00000
106 -4.6532 2.00000
107 -4.5691 2.00000
108 -4.5530 2.00000
109 -4.5164 2.00000
110 -4.4388 2.00000
111 -4.4292 2.00000
112 -4.4010 2.00000
113 -4.3592 2.00000
114 -4.3383 2.00000
115 -4.2321 2.00000
116 -4.2137 2.00000
117 -4.1824 2.00000
118 -4.1530 2.00000
119 -4.0931 2.00000
120 -4.0683 2.00000
121 -3.9589 2.00000
122 -3.9421 2.00000
123 -3.8547 2.00000
124 -3.8238 2.00000
125 -3.7854 2.00000
126 -3.7285 2.00000
127 -3.7135 2.00000
128 -3.6935 2.00000
129 -3.5686 2.00000
130 -3.5229 2.00000
131 -3.4023 2.00000
132 -3.3423 2.00000
133 -3.3136 2.00000
134 -3.2453 2.00000
135 -3.2181 2.00000
136 -3.1517 2.00000
137 -3.1409 2.00000
138 -3.0500 2.00000
139 -2.9816 2.00000
140 -2.9622 2.00000
141 -2.9490 2.00000
142 -2.9072 2.00000
143 -2.7844 2.00000
144 -2.7520 2.00000
145 -2.5828 2.00000
146 -2.5047 2.00000
147 -2.2969 2.00000
148 -2.2196 2.00000
149 -2.2162 2.00000
150 -2.1004 2.00000
151 -2.0974 2.00000
152 -2.0497 2.00000
153 -2.0363 2.00000
154 -1.9276 2.00000
155 -1.9244 2.00000
156 -1.8897 2.00000
157 -1.8100 2.00000
158 -1.8035 2.00000
159 -1.7428 2.00000
160 -1.7324 2.00000
161 -1.6272 2.00000
162 -1.5853 2.00000
163 -1.5276 2.00000
164 -0.7206 0.59747
165 0.4882 -0.00000
166 0.4952 -0.00000
167 0.9603 -0.00000
168 0.9625 -0.00000
169 1.6497 -0.00000
170 1.6810 -0.00000
171 1.7280 -0.00000
172 1.7336 -0.00000
173 1.7496 -0.00000
174 1.7656 -0.00000
175 1.9041 -0.00000
176 1.9119 -0.00000
177 2.1012 -0.00000
178 2.1144 -0.00000
179 2.3123 -0.00000
180 2.3165 -0.00000
181 2.3724 -0.00000
182 2.3884 -0.00000
183 2.4802 -0.00000
184 2.4879 -0.00000
185 2.4972 -0.00000
186 2.5113 -0.00000
187 2.5281 -0.00000
188 2.5349 -0.00000
189 2.7147 -0.00000
190 2.7195 -0.00000
191 2.7495 -0.00000
192 2.7615 -0.00000
193 2.9236 -0.00000
194 2.9475 -0.00000
195 3.4445 -0.00000
196 3.4542 -0.00000
197 3.5339 -0.00000
198 3.5450 -0.00000
199 3.6055 -0.00000
200 3.6138 -0.00000
201 3.6317 -0.00000
202 3.6381 -0.00000
203 3.7356 -0.00000
204 3.7494 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1232 2.00000
2 -24.9241 2.00000
3 -24.4381 2.00000
4 -24.3500 2.00000
5 -22.9091 2.00000
6 -21.5874 2.00000
7 -21.5788 2.00000
8 -21.4634 2.00000
9 -21.0731 2.00000
10 -21.0723 2.00000
11 -21.0698 2.00000
12 -21.0672 2.00000
13 -20.8917 2.00000
14 -20.8608 2.00000
15 -20.7370 2.00000
16 -20.6857 2.00000
17 -20.6294 2.00000
18 -20.6114 2.00000
19 -20.5930 2.00000
20 -20.5924 2.00000
21 -20.4986 2.00000
22 -20.3148 2.00000
23 -15.9655 2.00000
24 -11.9908 2.00000
25 -11.9604 2.00000
26 -11.3534 2.00000
27 -11.3175 2.00000
28 -10.7169 2.00000
29 -10.6622 2.00000
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32 -10.2198 2.00000
33 -10.2166 2.00000
34 -10.1454 2.00000
35 -10.0788 2.00000
36 -10.0509 2.00000
37 -10.0347 2.00000
38 -10.0098 2.00000
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58 -7.9248 2.00000
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63 -7.3411 2.00000
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69 -6.7504 2.00000
70 -6.7380 2.00000
71 -6.7277 2.00000
72 -6.7176 2.00000
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74 -6.6343 2.00000
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79 -6.2095 2.00000
80 -6.0924 2.00000
81 -6.0331 2.00000
82 -5.9132 2.00000
83 -5.7709 2.00000
84 -5.6503 2.00000
85 -5.5286 2.00000
86 -5.4881 2.00000
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90 -5.3171 2.00000
91 -5.3118 2.00000
92 -5.3100 2.00000
93 -5.2944 2.00000
94 -5.2885 2.00000
95 -5.2531 2.00000
96 -5.1956 2.00000
97 -5.0984 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 28393.39710-33848.52497 27914.38978 137.42792 -124.86002 -90.86252
Hartree 32831.82566-27564.61377 31898.21642 114.47968 -128.96914 -64.44694
E(xc) -1327.85307 -1329.28236 -1327.35204 0.15129 -0.03059 -0.14281
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Kinetic 4562.03480 4553.44608 4503.96626 15.87171 -9.80734 9.92911
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1918688 -17.4517701 -19.4954513 0.0617293 -1.4099103 -1.1126262
in kB -3.1931862 -13.2940114 -14.8508003 0.0470228 -1.0740093 -0.8475510
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VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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-.467E+02 -.444E+03 -.244E+02 0.688E+02 0.465E+03 0.304E+02 -.221E+02 -.214E+02 -.597E+01 0.177E-04 -.373E-02 0.296E-03
0.259E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.623E+01 0.598E-05 0.257E-02 0.271E-04
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.565E+02 0.238E+02 0.209E+02 -.650E+01 0.536E-04 0.198E-02 -.468E-03
-.455E+02 -.449E+03 0.574E+01 0.679E+02 0.469E+03 -.121E+02 -.224E+02 -.207E+02 0.636E+01 -.183E-04 -.363E-02 -.681E-03
-.665E+01 -.201E+03 -.103E+02 0.592E+01 0.197E+03 -.743E+01 0.685E+00 0.458E+01 0.177E+02 0.402E-04 -.382E-02 0.910E-03
0.261E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.572E+02 0.238E+02 0.209E+02 0.644E+01 0.102E-04 0.147E-02 -.374E-03
0.261E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.237E+02 0.207E+02 -.602E+01 0.896E-04 0.213E-02 0.762E-03
0.399E+02 -.851E+02 0.311E+02 -.450E+02 0.859E+02 -.356E+02 0.509E+01 -.870E+00 0.449E+01 0.151E-03 -.638E-03 0.112E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.819E+00 -.466E+01 0.494E-06 0.364E-03 0.566E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.860E+00 0.470E+01 0.437E-04 0.253E-03 -.117E-03
0.421E+02 -.858E+02 -.292E+02 -.473E+02 0.869E+02 0.337E+02 0.516E+01 -.110E+01 -.445E+01 0.988E-04 -.611E-03 -.852E-04
0.513E+02 -.115E+03 -.544E+01 -.576E+02 0.121E+03 0.356E+01 0.614E+01 -.525E+01 0.189E+01 0.143E-03 -.729E-03 0.950E-04
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.855E+00 -.470E+01 0.204E-04 0.230E-03 -.649E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.528E+01 0.853E+00 0.465E+01 0.854E-04 0.336E-03 0.407E-04
-.328E+02 -.117E+03 0.245E+02 0.382E+02 0.123E+03 -.249E+02 -.542E+01 -.595E+01 0.332E+00 0.964E-04 -.617E-03 -.606E-05
0.377E+02 -.822E+02 0.292E+02 -.429E+02 0.831E+02 -.336E+02 0.515E+01 -.906E+00 0.440E+01 0.138E-03 -.601E-03 0.947E-04
-.413E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.832E+00 -.467E+01 0.108E-03 0.356E-03 0.140E-03
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.858E+00 0.470E+01 0.602E-04 0.252E-03 -.135E-03
0.348E+02 -.854E+02 -.334E+02 -.398E+02 0.864E+02 0.378E+02 0.505E+01 -.101E+01 -.444E+01 0.118E-03 -.616E-03 -.169E-03
-.416E+02 0.109E+03 -.311E+02 0.470E+02 -.110E+03 0.358E+02 -.530E+01 0.850E+00 -.470E+01 0.706E-04 0.226E-03 -.277E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.833E+00 0.466E+01 0.919E-04 0.335E-03 0.241E-04
0.194E+02 -.127E+03 -.231E+02 -.197E+02 0.132E+03 0.234E+02 0.401E+00 -.528E+01 -.357E+00 -.310E-03 -.184E-02 0.523E-03
0.253E+02 -.473E+03 -.356E+02 -.262E+02 0.474E+03 0.366E+02 0.800E+00 -.628E+00 -.850E+00 -.441E-03 -.560E-02 0.971E-03
-.213E+03 -.755E+03 -.578E+02 0.254E+03 0.769E+03 0.503E+02 -.415E+02 -.143E+02 0.740E+01 0.378E-03 -.449E-02 0.102E-02
-.216E+02 -.754E+03 0.343E+03 0.289E+02 0.773E+03 -.386E+03 -.708E+01 -.188E+02 0.438E+02 -.857E-03 -.551E-02 -.584E-03
0.438E+02 -.786E+03 -.333E+03 -.526E+02 0.803E+03 0.376E+03 0.874E+01 -.170E+02 -.434E+02 0.219E-03 -.397E-02 0.106E-02
0.197E+03 -.742E+03 0.466E+02 -.236E+03 0.754E+03 -.400E+02 0.390E+02 -.120E+02 -.664E+01 -.446E-03 -.474E-02 0.280E-03
0.117E+03 -.843E+03 -.171E+03 -.121E+03 0.856E+03 0.176E+03 0.398E+01 -.137E+02 -.590E+01 -.400E-02 0.173E-02 0.722E-02
-.179E+03 -.737E+03 0.261E+03 0.185E+03 0.737E+03 -.269E+03 -.609E+01 0.628E+00 0.844E+01 0.480E-02 -.325E-02 -.627E-02
-----------------------------------------------------------------------------------------------
-.661E+02 0.153E+02 0.113E+02 -.142E-12 0.284E-11 -.114E-12 0.661E+02 -.152E+02 -.113E+02 0.121E-02 -.437E-01 0.485E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50120 7.77783 0.68288 0.002660 0.007617 0.004320
6.50506 9.75470 4.82036 -0.000843 0.012553 -0.004586
0.75368 7.77559 2.09108 0.001787 0.005013 0.003067
0.75591 9.70494 3.44465 -0.001517 0.010221 0.014329
6.55763 13.70603 4.73119 0.010705 -0.001355 0.006283
0.79464 13.61497 3.33494 -0.014772 -0.021887 -0.004974
6.51231 11.61831 0.70205 0.006693 -0.007738 0.018753
6.47567 5.80831 4.79181 0.002077 -0.001663 -0.005402
0.76432 11.61253 2.09391 -0.014639 -0.013127 -0.020466
0.72734 5.78911 3.40221 0.002508 -0.000931 0.008886
2.55020 16.64907 5.73400 -0.095457 -0.145528 0.035433
6.50441 7.79245 6.11829 0.002656 0.000542 0.006947
6.50694 9.71676 10.17744 0.009227 0.026706 -0.010660
0.75746 7.80536 7.51897 0.003832 0.008648 -0.001116
0.76279 9.78776 8.80357 -0.007132 -0.003860 0.004803
6.51248 13.61480 10.28061 0.007187 -0.006762 0.014149
0.77399 13.72024 8.92561 -0.003391 0.011555 0.017557
6.51502 11.75287 6.09626 -0.003453 -0.011448 -0.000460
6.47555 5.78764 10.21625 0.001785 -0.004207 -0.009812
0.75981 11.78729 7.51411 -0.001341 -0.030651 -0.015530
0.72896 5.80947 8.83109 0.001621 0.006528 -0.000595
2.66963 7.77733 0.68317 -0.003585 -0.003446 0.002790
2.67301 9.75900 4.81902 0.000166 -0.011674 -0.016154
4.58533 7.77697 2.09033 -0.002587 0.010063 0.005832
4.59046 9.70592 3.44466 0.000939 0.033445 0.006933
2.71664 13.67514 4.70133 -0.014914 0.035349 0.032356
4.64449 13.63692 3.34547 0.013359 -0.018470 0.012738
2.68476 11.60836 0.71914 0.007156 -0.036366 0.044801
2.64396 5.80356 4.79026 -0.000589 0.008021 -0.002052
4.60449 11.62461 2.10565 0.027312 -0.005102 -0.038709
4.55998 5.79190 3.40245 -0.000854 -0.006034 0.008528
2.67127 7.79175 6.11509 -0.000341 0.001562 0.002824
2.67805 9.71772 10.18222 -0.007410 0.002455 -0.013454
4.58696 7.79873 7.51620 -0.001842 -0.006287 -0.009224
4.59091 9.77329 8.80171 0.005827 -0.012189 0.014439
2.67115 13.59187 10.30905 0.056643 -0.015314 0.009971
4.57416 13.66567 8.93020 0.047066 -0.037134 0.019640
2.67551 11.75384 6.09981 -0.000189 -0.055509 0.015382
2.64436 5.78679 10.21702 -0.001330 -0.003767 -0.007815
4.59518 11.75869 7.50283 -0.003069 -0.018335 0.010310
4.55987 5.80670 8.83015 -0.002620 -0.001326 0.003533
4.57446 16.69025 8.05259 -0.022400 -0.032304 0.005009
2.72647 15.01645 5.65410 -0.009687 0.152233 0.014594
0.85443 14.93467 2.29420 -0.005119 0.009170 0.000453
2.55981 4.50430 5.86433 0.002888 0.009705 -0.000796
0.64167 4.47960 2.34061 0.002537 0.001539 0.002332
2.77886 14.90976 0.50657 0.008147 0.018192 0.021062
0.98654 15.17257 8.16477 -0.020511 -0.134836 0.044574
2.55841 4.48068 0.44513 0.003466 -0.000361 -0.001258
0.64421 4.52190 7.74326 0.003627 0.002655 0.003814
6.54030 15.04108 5.70473 -0.058789 -0.057324 0.005837
4.70712 14.94299 2.29184 0.002682 0.012179 0.003616
6.39004 4.51062 5.86732 0.002798 -0.001866 -0.000971
4.47557 4.48338 2.33996 0.002153 -0.003825 0.001305
6.60299 14.93206 0.48466 0.008591 0.033747 0.007733
4.55828 15.05269 8.05644 -0.044779 0.050311 -0.026839
6.39088 4.48163 0.44429 0.000772 -0.001413 -0.000583
4.47487 4.51652 7.74574 0.003966 -0.002162 0.001655
0.09046 15.02737 1.63907 -0.010934 0.003236 0.001356
7.15072 4.42654 6.51915 0.001598 -0.000843 0.000725
1.40044 4.39064 1.68894 0.001480 -0.001384 -0.000980
2.01177 15.03487 1.14968 -0.017033 0.011528 0.017300
0.24316 15.76569 7.95247 -0.148103 0.088045 0.001561
7.14925 4.39322 1.09669 0.001157 -0.001997 0.001220
1.40609 4.43283 7.09335 0.000218 -0.000394 0.000590
7.21806 15.74727 5.64095 0.003790 0.054713 -0.040068
3.93310 15.04037 1.64845 -0.003541 0.007195 0.004420
3.31978 4.41858 6.51650 0.001476 0.003490 0.000030
5.23386 4.39471 1.68769 0.001959 -0.002575 -0.001799
5.83891 15.04606 1.13792 -0.002398 -0.004834 -0.012281
3.31711 4.39300 1.09707 0.001859 -0.002316 0.002191
5.23610 4.43036 7.09469 0.002200 -0.001127 -0.000920
3.38793 18.39927 7.03466 0.067902 -0.450708 -0.109348
3.46811 17.32017 6.96101 -0.126805 -0.146618 0.139955
6.11302 17.09471 7.80748 0.056858 -0.016770 -0.064978
2.77543 17.21508 4.26087 0.139593 0.018040 -0.025102
4.29159 17.22456 9.53159 -0.022918 -0.030443 0.080569
0.96112 16.92376 5.95127 0.007181 -0.041521 -0.053503
3.44651 19.86042 6.99026 0.233521 0.279812 -0.339444
4.42714 19.40514 5.58742 -0.098736 0.479661 0.153374
-----------------------------------------------------------------------------------
total drift: 0.025456 0.014601 0.003836
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1839674272 eV
energy without entropy= -444.1486740106 energy(sigma->0) = -444.17220296
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.705 0.924 0.165 1.794
6 0.710 0.926 0.152 1.788
7 0.726 0.936 0.059 1.721
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.628 0.949 0.477 2.054
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.920 0.060 1.703
16 0.711 0.925 0.152 1.787
17 0.705 0.924 0.165 1.794
18 0.726 0.919 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.914 0.055 1.696
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.060 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.716
26 0.704 0.920 0.170 1.794
27 0.710 0.923 0.152 1.786
28 0.726 0.942 0.060 1.727
29 0.706 0.914 0.148 1.769
30 0.726 0.935 0.058 1.720
31 0.706 0.917 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.060 1.707
36 0.710 0.932 0.154 1.796
37 0.704 0.922 0.172 1.798
38 0.725 0.920 0.056 1.701
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.148 1.770
42 0.629 0.956 0.486 2.071
43 1.236 2.971 0.005 4.213
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.246 2.942 0.010 4.198
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.944 0.010 4.198
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.977 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.132 0.004 0.000 0.137
74 0.962 2.259 0.007 3.229
75 1.472 3.754 0.005 5.231
76 1.474 3.750 0.006 5.231
77 1.474 3.752 0.006 5.231
78 1.471 3.756 0.005 5.232
79 1.499 3.576 0.003 5.077
80 1.502 3.549 0.002 5.053
--------------------------------------------------
tot 61.82 110.38 5.01 177.21
total amount of memory used by VASP MPI-rank0 810222. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9207. 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): 783.512
User time (sec): 781.776
System time (sec): 1.736
Elapsed time (sec): 783.623
Maximum memory used (kb): 1581492.
Average memory used (kb): N/A
Minor page faults: 180476
Major page faults: 0
Voluntary context switches: 8570