./iterations/neb0_image02_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 19:11:01
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 26 2.35 5 2.35 9 2.36
7 0.850 0.459 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.338 0.656 0.525- 76 1.59 78 1.62 43 1.63 74 1.68
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.38
16 0.850 0.537 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.100 0.541 0.823- 48 1.66 16 2.35 36 2.35 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.37 38 2.38 15 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 0.348 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 0.539 0.432- 43 1.65 27 2.35 6 2.35 38 2.38
27 0.606 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.601 0.459 0.193- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.595 0.228 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 37 2.35 28 2.35 17 2.35
37 0.597 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.564- 23 2.37 40 2.37 20 2.38 26 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 2.37 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 0.601 0.658 0.743- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.358 0.592 0.520- 11 1.63 26 1.65
44 0.112 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 0.362 0.589 0.046- 62 1.01 36 1.68
48 0.121 0.598 0.748- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.848 0.595 0.522- 66 0.98 5 1.66
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.023 0.622 0.738- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.520- 51 0.98
67 0.513 0.593 0.152- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 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 0.455 0.724 0.641- 74 1.04
74 0.460 0.683 0.638- 73 1.04 11 1.68 42 1.69
75 0.802 0.674 0.721- 42 1.61
76 0.376 0.680 0.392- 11 1.59
77 0.561 0.681 0.877- 42 1.60
78 0.132 0.669 0.543- 11 1.62
79 0.438 0.792 0.656- 80 1.64
80 0.573 0.782 0.541- 79 1.64
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848217320 0.306921220 0.063213080
0.848518180 0.385146910 0.444831320
0.098077150 0.306871230 0.193048990
0.098309180 0.383136810 0.317875690
0.854668190 0.540951010 0.435615450
0.103169280 0.537348180 0.308178750
0.849939730 0.458511030 0.064759740
0.844668230 0.229108430 0.442051900
0.099465880 0.458411420 0.193081790
0.094611750 0.228394370 0.314144390
0.337620180 0.656429440 0.525099650
0.848455870 0.307531140 0.564456520
0.849145660 0.383449390 0.939073620
0.098531140 0.307863640 0.693514030
0.099304520 0.385981790 0.812162590
0.850180450 0.537252720 0.948647750
0.100049590 0.541220060 0.823148000
0.850075440 0.464033050 0.562841780
0.844721440 0.228337110 0.942648230
0.098867950 0.464842220 0.693230410
0.094786590 0.229155430 0.814984920
0.348041700 0.306891930 0.063247160
0.348499460 0.385122290 0.444644960
0.598114680 0.306847990 0.192885400
0.598727850 0.383080380 0.317763600
0.354928310 0.538832140 0.432436990
0.606128360 0.537647020 0.307963790
0.349647190 0.458165500 0.066107680
0.344716660 0.228987730 0.441974250
0.600565730 0.458556780 0.193208670
0.594685320 0.228430920 0.314068720
0.348366180 0.307465730 0.564272420
0.349032120 0.383440900 0.939422730
0.598359370 0.307718970 0.693416410
0.598987600 0.385621470 0.812275620
0.347869750 0.536567450 0.950773040
0.597017450 0.538719470 0.825085310
0.348996300 0.463594210 0.563559520
0.344696830 0.228312080 0.942738570
0.599640810 0.463871870 0.692179620
0.594691810 0.229110440 0.814961450
0.600684500 0.657871860 0.742807050
0.358327260 0.592479630 0.519545350
0.111527020 0.589690910 0.212396200
0.333826970 0.177740810 0.541320260
0.083579180 0.176714040 0.216012770
0.361897330 0.588715380 0.046364300
0.121295890 0.597733650 0.747689660
0.333667550 0.176707770 0.041053820
0.083852640 0.178225280 0.714759100
0.848119590 0.594877360 0.522075130
0.613872600 0.589526420 0.211208190
0.833696020 0.177937840 0.541582510
0.583781130 0.176746220 0.215959980
0.861662840 0.589519480 0.044408800
0.593709670 0.593720340 0.743475890
0.833805410 0.176754540 0.041015510
0.583739250 0.178134030 0.714892810
0.011802960 0.593157570 0.151986350
0.932962330 0.174686640 0.601763530
0.182568790 0.173275670 0.155829660
0.262011570 0.593368520 0.106054370
0.022994490 0.622091830 0.737675920
0.932723820 0.173361520 0.101293290
0.183202400 0.174828610 0.654692660
0.941793250 0.621160010 0.519505480
0.512850220 0.593311260 0.151865900
0.432997710 0.174459160 0.601548530
0.682714630 0.173332080 0.155723750
0.761935500 0.593645510 0.104884900
0.432634870 0.173298880 0.101270950
0.683065400 0.174813540 0.654780050
0.454655190 0.724026640 0.640570750
0.460249960 0.682864170 0.638165370
0.801840040 0.673810210 0.721304780
0.375599180 0.680326530 0.391800100
0.560670260 0.680729650 0.877043580
0.131882030 0.669142010 0.543167560
0.437966790 0.792243920 0.656245810
0.572779210 0.781522890 0.540916280
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)
0.84821732 0.30692122 0.06321308
0.84851818 0.38514691 0.44483132
0.09807715 0.30687123 0.19304899
0.09830918 0.38313681 0.31787569
0.85466819 0.54095101 0.43561545
0.10316928 0.53734818 0.30817875
0.84993973 0.45851103 0.06475974
0.84466823 0.22910843 0.44205190
0.09946588 0.45841142 0.19308179
0.09461175 0.22839437 0.31414439
0.33762018 0.65642944 0.52509965
0.84845587 0.30753114 0.56445652
0.84914566 0.38344939 0.93907362
0.09853114 0.30786364 0.69351403
0.09930452 0.38598179 0.81216259
0.85018045 0.53725272 0.94864775
0.10004959 0.54122006 0.82314800
0.85007544 0.46403305 0.56284178
0.84472144 0.22833711 0.94264823
0.09886795 0.46484222 0.69323041
0.09478659 0.22915543 0.81498492
0.34804170 0.30689193 0.06324716
0.34849946 0.38512229 0.44464496
0.59811468 0.30684799 0.19288540
0.59872785 0.38308038 0.31776360
0.35492831 0.53883214 0.43243699
0.60612836 0.53764702 0.30796379
0.34964719 0.45816550 0.06610768
0.34471666 0.22898773 0.44197425
0.60056573 0.45855678 0.19320867
0.59468532 0.22843092 0.31406872
0.34836618 0.30746573 0.56427242
0.34903212 0.38344090 0.93942273
0.59835937 0.30771897 0.69341641
0.59898760 0.38562147 0.81227562
0.34786975 0.53656745 0.95077304
0.59701745 0.53871947 0.82508531
0.34899630 0.46359421 0.56355952
0.34469683 0.22831208 0.94273857
0.59964081 0.46387187 0.69217962
0.59469181 0.22911044 0.81496145
0.60068450 0.65787186 0.74280705
0.35832726 0.59247963 0.51954535
0.11152702 0.58969091 0.21239620
0.33382697 0.17774081 0.54132026
0.08357918 0.17671404 0.21601277
0.36189733 0.58871538 0.04636430
0.12129589 0.59773365 0.74768966
0.33366755 0.17670777 0.04105382
0.08385264 0.17822528 0.71475910
0.84811959 0.59487736 0.52207513
0.61387260 0.58952642 0.21120819
0.83369602 0.17793784 0.54158251
0.58378113 0.17674622 0.21595998
0.86166284 0.58951948 0.04440880
0.59370967 0.59372034 0.74347589
0.83380541 0.17675454 0.04101551
0.58373925 0.17813403 0.71489281
0.01180296 0.59315757 0.15198635
0.93296233 0.17468664 0.60176353
0.18256879 0.17327567 0.15582966
0.26201157 0.59336852 0.10605437
0.02299449 0.62209183 0.73767592
0.93272382 0.17336152 0.10129329
0.18320240 0.17482861 0.65469266
0.94179325 0.62116001 0.51950548
0.51285022 0.59331126 0.15186590
0.43299771 0.17445916 0.60154853
0.68271463 0.17333208 0.15572375
0.76193550 0.59364551 0.10488490
0.43263487 0.17329888 0.10127095
0.68306540 0.17481354 0.65478005
0.45465519 0.72402664 0.64057075
0.46024996 0.68286417 0.63816537
0.80184004 0.67381021 0.72130478
0.37559918 0.68032653 0.39180010
0.56067026 0.68072965 0.87704358
0.13188203 0.66914201 0.54316756
0.43796679 0.79224392 0.65624581
0.57277921 0.78152289 0.54091628
position of ions in cartesian coordinates (Angst):
6.49997414 7.77314820 0.68505658
6.50227967 9.75430767 4.82075267
0.75157501 7.77188215 2.09212210
0.75335308 9.70339948 3.44490150
6.54940781 13.70023347 4.72087789
0.79059651 13.60898748 3.33981324
6.51317314 11.61234205 0.70181814
6.47277711 5.80244592 4.79063137
0.76221699 11.60981931 2.09247756
0.72501930 5.78436149 3.40446443
2.58721720 16.62486328 5.69064143
6.50180218 7.78859516 6.11716207
6.50708811 9.71131594 10.17698498
0.75505398 7.79701612 7.51579186
0.76098047 9.77545201 8.80161715
6.51501781 13.60656984 10.28074232
0.76669001 13.70704748 8.92066889
6.51421310 11.75219383 6.09966271
6.47318487 5.78291132 10.21572396
0.75763499 11.77268703 7.51271819
0.72635912 5.80363625 8.83220347
2.66707835 7.77240640 0.68542592
2.67058621 9.75368414 4.81873304
4.58341260 7.77129356 2.09034923
4.58811139 9.70197032 3.44368675
2.71985113 13.64657054 4.68643209
4.64482224 13.61655596 3.33748366
2.67938138 11.60359109 0.71642612
2.64159824 5.79938905 4.78978986
4.60219525 11.61350072 2.09385259
4.55713308 5.78528717 3.40364438
2.66956487 7.78693857 6.11516693
2.67466804 9.71110092 10.18076837
4.58528769 7.79335218 7.51473392
4.59010188 9.76632647 8.80284209
2.66576068 13.58921455 10.30377464
4.57500442 13.64371704 8.94166403
2.67439355 11.74107968 6.10744104
2.64144628 5.78227740 10.21670300
4.59510749 11.74811175 7.50133051
4.55718281 5.80249683 8.83194912
4.60310539 16.66139430 8.04999313
2.74589763 15.00525761 5.63044804
0.85464271 14.93462992 2.30179284
2.55814945 4.50149930 5.86642840
0.64047561 4.47549512 2.34098655
2.77325543 14.90992346 0.50246197
0.92950253 15.13832197 8.10290724
2.55692780 4.47533632 0.44491092
0.64257117 4.51376909 7.74603020
6.49922523 15.06598299 5.65786392
4.70416712 14.93046402 2.28891807
6.38869597 4.50648932 5.86927047
4.47357318 4.47631012 2.34041445
6.60300851 14.93028825 0.48126971
4.54965657 15.03668007 8.05724152
6.38953424 4.47652083 0.44449575
4.47325225 4.51145807 7.74747925
0.09044726 15.02242725 1.64711559
7.14938363 4.42414878 6.52146783
1.39904289 4.38841427 1.68876654
2.00782086 15.02776981 1.14933878
0.17620908 15.75522210 7.99438574
7.14755591 4.39058853 1.09774172
1.40389831 4.42774434 7.09507458
7.21705585 15.73162265 5.63001596
3.93002252 15.02631963 1.64581024
3.31810475 4.41838758 6.51913782
5.23171048 4.38984292 1.68761877
5.83878793 15.03478492 1.13666493
3.31532427 4.38900209 1.09749962
5.23439847 4.42736268 7.09602164
3.48406819 18.33684349 6.94203177
3.52694147 17.29435454 6.91596404
6.14458041 17.06505214 7.81696744
2.87825408 17.23008576 4.24603955
4.29647227 17.24029526 9.50474931
1.01062518 16.94682437 5.88644807
3.35618331 20.06452797 7.11190647
4.38926436 19.79300502 5.86205036
--------------------------------------------------------------------------------------------------------
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 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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 2343
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097213E+04 (-0.1159970E+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 = 22056.72869157
-Hartree energ DENC = -36239.33143976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79703113
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02648152
eigenvalues EBANDS = -530.09484613
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.21327121 eV
energy without entropy = 2097.18678969 energy(sigma->0) = 2097.20444404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2238110E+04 (-0.2151480E+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 = 22056.72869157
-Hartree energ DENC = -36239.33143976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79703113
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00397373
eigenvalues EBANDS = -2768.18184522
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.89623567 eV
energy without entropy = -140.90020940 energy(sigma->0) = -140.89756024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3211086E+03 (-0.3174334E+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 = 22056.72869157
-Hartree energ DENC = -36239.33143976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79703113
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00631679
eigenvalues EBANDS = -3089.29280168
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.00484908 eV
energy without entropy = -462.01116586 energy(sigma->0) = -462.00695467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1360188E+02 (-0.1339993E+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 = 22056.72869157
-Hartree energ DENC = -36239.33143976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79703113
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02784439
eigenvalues EBANDS = -3102.86052453
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.60673310 eV
energy without entropy = -475.57888871 energy(sigma->0) = -475.59745163
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.5050849E+00 (-0.5047019E+00)
number of electron 325.9999683 magnetization
augmentation part 12.3509346 magnetization
Broyden mixing:
rms(total) = 0.43414E+01 rms(broyden)= 0.43384E+01
rms(prec ) = 0.45470E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36239.33143976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.79703113
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02882476
eigenvalues EBANDS = -3103.36462904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.11181798 eV
energy without entropy = -476.08299322 energy(sigma->0) = -476.10220973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.1933300E+02 (-0.1952402E+02)
number of electron 325.9999702 magnetization
augmentation part 7.8808912 magnetization
Broyden mixing:
rms(total) = 0.41013E+01 rms(broyden)= 0.40994E+01
rms(prec ) = 0.45003E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5413
0.5413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36626.19268622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11364572
PAW double counting = 19967.21413329 -19298.83786852
entropy T*S EENTRO = 0.01918740
eigenvalues EBANDS = -2717.70579552
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -456.77881807 eV
energy without entropy = -456.79800547 energy(sigma->0) = -456.78521387
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) : 0.4580765E+01 (-0.4225096E+01)
number of electron 325.9999722 magnetization
augmentation part 9.5999262 magnetization
Broyden mixing:
rms(total) = 0.21870E+01 rms(broyden)= 0.21845E+01
rms(prec ) = 0.23283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7639
1.1629 0.3649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36664.97962184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.52687884
PAW double counting = 23604.65015716 -22934.23209287
entropy T*S EENTRO = -0.02169041
eigenvalues EBANDS = -2674.75224977
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.19805312 eV
energy without entropy = -452.17636271 energy(sigma->0) = -452.19082298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.6842861E+01 (-0.9918291E+00)
number of electron 325.9999720 magnetization
augmentation part 9.3822122 magnetization
Broyden mixing:
rms(total) = 0.10607E+01 rms(broyden)= 0.10584E+01
rms(prec ) = 0.11240E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0150
0.3833 0.9538 1.7078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36709.76103276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.37601011
PAW double counting = 29124.42116286 -28454.92664869
entropy T*S EENTRO = -0.07348215
eigenvalues EBANDS = -2627.00176723
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.35519209 eV
energy without entropy = -445.28170994 energy(sigma->0) = -445.33069804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1489843E+00 (-0.1283433E+01)
number of electron 325.9999734 magnetization
augmentation part 8.9440993 magnetization
Broyden mixing:
rms(total) = 0.91168E+00 rms(broyden)= 0.90496E+00
rms(prec ) = 0.94472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9121
1.6920 0.9643 0.4091 0.5828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36738.38065868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.09901794
PAW double counting = 33743.00665762 -33074.14089344
entropy T*S EENTRO = 0.00321274
eigenvalues EBANDS = -2602.70207830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.50417635 eV
energy without entropy = -445.50738908 energy(sigma->0) = -445.50524726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.7396981E+00 (-0.9466445E-01)
number of electron 325.9999726 magnetization
augmentation part 8.9501323 magnetization
Broyden mixing:
rms(total) = 0.67901E+00 rms(broyden)= 0.67850E+00
rms(prec ) = 0.71414E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1945
1.9870 1.9870 0.9932 0.3928 0.6126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36744.98610616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.55597792
PAW double counting = 34145.97431270 -33476.86186826
entropy T*S EENTRO = 0.00326325
eigenvalues EBANDS = -2596.06062352
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.76447829 eV
energy without entropy = -444.76774155 energy(sigma->0) = -444.76556604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.1644187E+01 (-0.2229968E+01)
number of electron 325.9999720 magnetization
augmentation part 9.7506642 magnetization
Broyden mixing:
rms(total) = 0.13861E+01 rms(broyden)= 0.13761E+01
rms(prec ) = 0.15160E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9865
2.1896 1.0856 1.0856 0.3814 0.5884 0.5884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36762.01444733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.91972434
PAW double counting = 34272.15762071 -33602.32656819
entropy T*S EENTRO = -0.00879572
eigenvalues EBANDS = -2581.74676492
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.40866534 eV
energy without entropy = -446.39986961 energy(sigma->0) = -446.40573343
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2223427E+01 (-0.1074763E+00)
number of electron 325.9999726 magnetization
augmentation part 9.1392551 magnetization
Broyden mixing:
rms(total) = 0.14792E+00 rms(broyden)= 0.10107E+00
rms(prec ) = 0.10777E+00
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9878
2.3943 1.1530 1.1530 0.7767 0.3743 0.5317 0.5317
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36760.91201806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05930998
PAW double counting = 35062.73822924 -34393.28814817
entropy T*S EENTRO = -0.02847523
eigenvalues EBANDS = -2581.36470211
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18523858 eV
energy without entropy = -444.15676335 energy(sigma->0) = -444.17574683
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1648301E+00 (-0.2277839E-01)
number of electron 325.9999726 magnetization
augmentation part 9.1592476 magnetization
Broyden mixing:
rms(total) = 0.62179E-01 rms(broyden)= 0.61337E-01
rms(prec ) = 0.67448E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9484
2.2985 1.5193 0.8231 0.7781 0.7781 0.5092 0.5092 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36766.00993082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27380800
PAW double counting = 35226.48204611 -34557.02105614
entropy T*S EENTRO = -0.01835151
eigenvalues EBANDS = -2576.66715008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35006866 eV
energy without entropy = -444.33171715 energy(sigma->0) = -444.34395149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.5867034E-02 (-0.1140419E-02)
number of electron 325.9999726 magnetization
augmentation part 9.1510302 magnetization
Broyden mixing:
rms(total) = 0.40955E-01 rms(broyden)= 0.40694E-01
rms(prec ) = 0.43516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
2.4054 2.4054 0.9775 0.9775 0.8870 0.8870 0.5271 0.5271 0.3736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36766.17436732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24773850
PAW double counting = 35133.10249097 -34463.61101981
entropy T*S EENTRO = -0.01814378
eigenvalues EBANDS = -2576.51320003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35593569 eV
energy without entropy = -444.33779192 energy(sigma->0) = -444.34988777
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.7502414E-02 (-0.9949165E-03)
number of electron 325.9999726 magnetization
augmentation part 9.1628420 magnetization
Broyden mixing:
rms(total) = 0.41533E-01 rms(broyden)= 0.41480E-01
rms(prec ) = 0.46660E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
2.5349 2.5349 1.1556 1.1556 0.8287 0.7790 0.7790 0.5252 0.5252 0.3734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36768.79425066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32623457
PAW double counting = 34969.62909988 -34300.06439667
entropy T*S EENTRO = -0.02040937
eigenvalues EBANDS = -2574.05028163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36343811 eV
energy without entropy = -444.34302874 energy(sigma->0) = -444.35663498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3081369E-03 (-0.3497116E-03)
number of electron 325.9999726 magnetization
augmentation part 9.1408586 magnetization
Broyden mixing:
rms(total) = 0.17940E-01 rms(broyden)= 0.17240E-01
rms(prec ) = 0.19114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0583
2.5688 2.5688 1.1573 1.1573 0.8086 0.8086 0.7505 0.5303 0.5303 0.3715
0.3893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36769.48175845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37148829
PAW double counting = 34956.31602452 -34286.75518063
entropy T*S EENTRO = -0.01896526
eigenvalues EBANDS = -2573.40592048
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36374624 eV
energy without entropy = -444.34478098 energy(sigma->0) = -444.35742449
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1306280E-02 (-0.7507258E-04)
number of electron 325.9999726 magnetization
augmentation part 9.1436170 magnetization
Broyden mixing:
rms(total) = 0.10254E-01 rms(broyden)= 0.10250E-01
rms(prec ) = 0.11756E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1196
2.5344 2.5344 1.6192 1.0427 1.0427 0.9299 0.8208 0.8208 0.6609 0.5280
0.5280 0.3733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36769.73336599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37270139
PAW double counting = 34941.84867160 -34272.28452526
entropy T*S EENTRO = -0.01865925
eigenvalues EBANDS = -2573.16044078
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36505252 eV
energy without entropy = -444.34639327 energy(sigma->0) = -444.35883277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1544066E-02 (-0.5330226E-04)
number of electron 325.9999726 magnetization
augmentation part 9.1395553 magnetization
Broyden mixing:
rms(total) = 0.18082E-01 rms(broyden)= 0.18041E-01
rms(prec ) = 0.19847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
2.5805 2.5805 1.8297 1.1763 1.1763 0.8164 0.8164 0.9210 0.3732 0.7821
0.5419 0.5419 0.5745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36770.24894349
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39358289
PAW double counting = 34943.52178540 -34273.95697192
entropy T*S EENTRO = -0.01940632
eigenvalues EBANDS = -2572.66720892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36659659 eV
energy without entropy = -444.34719027 energy(sigma->0) = -444.36012782
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1658438E-02 (-0.5343506E-04)
number of electron 325.9999726 magnetization
augmentation part 9.1489857 magnetization
Broyden mixing:
rms(total) = 0.64487E-02 rms(broyden)= 0.62015E-02
rms(prec ) = 0.75573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
2.6767 2.6767 2.1103 1.2315 1.2315 0.8845 0.8845 0.8583 0.8583 0.8491
0.3733 0.6371 0.5330 0.5330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36770.87612019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39388050
PAW double counting = 34928.49073725 -34258.92094384
entropy T*S EENTRO = -0.01840549
eigenvalues EBANDS = -2572.04796904
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36825503 eV
energy without entropy = -444.34984954 energy(sigma->0) = -444.36211986
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1061608E-02 (-0.2236699E-04)
number of electron 325.9999726 magnetization
augmentation part 9.1457629 magnetization
Broyden mixing:
rms(total) = 0.50237E-02 rms(broyden)= 0.49854E-02
rms(prec ) = 0.57081E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1447
2.9269 2.3916 1.9573 1.3374 1.3374 1.0959 1.0959 0.8046 0.8046 0.7279
0.7279 0.3732 0.5336 0.5336 0.5228
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36771.21378127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40242106
PAW double counting = 34928.43960297 -34258.87352503
entropy T*S EENTRO = -0.01871315
eigenvalues EBANDS = -2571.71588700
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36931664 eV
energy without entropy = -444.35060349 energy(sigma->0) = -444.36307892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8310224E-03 (-0.2264077E-04)
number of electron 325.9999726 magnetization
augmentation part 9.1495357 magnetization
Broyden mixing:
rms(total) = 0.62148E-02 rms(broyden)= 0.61684E-02
rms(prec ) = 0.69936E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1660
3.2071 2.4330 2.2094 1.1365 1.1365 1.0900 1.0900 0.9780 0.9780 0.8156
0.8156 0.3732 0.7406 0.5365 0.5365 0.5793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36771.52181026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40341053
PAW double counting = 34928.56214602 -34258.99656445
entropy T*S EENTRO = -0.01839477
eigenvalues EBANDS = -2571.40950050
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37014766 eV
energy without entropy = -444.35175289 energy(sigma->0) = -444.36401607
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8296045E-03 (-0.1094971E-04)
number of electron 325.9999726 magnetization
augmentation part 9.1492155 magnetization
Broyden mixing:
rms(total) = 0.46349E-02 rms(broyden)= 0.46346E-02
rms(prec ) = 0.51913E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2324
3.7808 2.3195 2.1084 1.4099 1.4099 1.5267 1.1074 1.1074 0.8280 0.8280
0.9422 0.3732 0.7818 0.7818 0.5369 0.5369 0.5717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36771.80975380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40657799
PAW double counting = 34930.52671021 -34260.96018322
entropy T*S EENTRO = -0.01844407
eigenvalues EBANDS = -2571.12645015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37097726 eV
energy without entropy = -444.35253320 energy(sigma->0) = -444.36482924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.6278076E-03 (-0.1081508E-04)
number of electron 325.9999726 magnetization
augmentation part 9.1487907 magnetization
Broyden mixing:
rms(total) = 0.41639E-02 rms(broyden)= 0.41631E-02
rms(prec ) = 0.45769E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3460
5.3981 2.6005 2.6005 1.6045 1.3589 1.3589 1.0170 1.0170 1.0638 1.0638
0.7952 0.7952 0.3732 0.7704 0.7704 0.5367 0.5367 0.5663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36772.09736181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40915672
PAW double counting = 34934.99077731 -34265.42452661
entropy T*S EENTRO = -0.01847626
eigenvalues EBANDS = -2570.84174020
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37160507 eV
energy without entropy = -444.35312881 energy(sigma->0) = -444.36544632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1624
total energy-change (2. order) :-0.2705784E-03 (-0.3432891E-05)
number of electron 325.9999726 magnetization
augmentation part 9.1474756 magnetization
Broyden mixing:
rms(total) = 0.13309E-02 rms(broyden)= 0.13018E-02
rms(prec ) = 0.14218E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3854
6.0721 2.8151 2.4941 1.5951 1.5027 1.5027 1.1421 1.1421 1.0353 1.0353
0.8131 0.8131 0.3732 0.7897 0.7897 0.7639 0.5368 0.5368 0.5693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36772.25819997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41115954
PAW double counting = 34939.17328873 -34269.60962463
entropy T*S EENTRO = -0.01856635
eigenvalues EBANDS = -2570.68049874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37187565 eV
energy without entropy = -444.35330930 energy(sigma->0) = -444.36568687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.9168825E-04 (-0.4352023E-05)
number of electron 325.9999726 magnetization
augmentation part 9.1471435 magnetization
Broyden mixing:
rms(total) = 0.98576E-03 rms(broyden)= 0.97440E-03
rms(prec ) = 0.10300E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3567
6.3435 2.9072 2.4364 1.5980 1.4320 1.4320 1.0552 1.0552 1.0840 1.0840
0.8207 0.8207 0.7698 0.7698 0.3732 0.7559 0.7559 0.5367 0.5367 0.5671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36772.29135414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41048149
PAW double counting = 34938.98276330 -34269.41949283
entropy T*S EENTRO = -0.01860476
eigenvalues EBANDS = -2570.64632617
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37196734 eV
energy without entropy = -444.35336258 energy(sigma->0) = -444.36576575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2400647E-04 (-0.3607217E-06)
number of electron 325.9999726 magnetization
augmentation part 9.1471387 magnetization
Broyden mixing:
rms(total) = 0.61650E-03 rms(broyden)= 0.61551E-03
rms(prec ) = 0.65616E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3853
6.5052 2.9088 2.4662 1.9007 1.3170 1.3170 1.0217 1.0217 1.2711 1.2711
1.0554 1.0554 0.8132 0.8132 0.3732 0.7851 0.7851 0.7677 0.5368 0.5368
0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36772.30158382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41043350
PAW double counting = 34939.11487429 -34269.55126185
entropy T*S EENTRO = -0.01860816
eigenvalues EBANDS = -2570.63641108
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37199134 eV
energy without entropy = -444.35338318 energy(sigma->0) = -444.36578862
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3576008E-04 (-0.9727130E-06)
number of electron 325.9999726 magnetization
augmentation part 9.1470336 magnetization
Broyden mixing:
rms(total) = 0.37474E-03 rms(broyden)= 0.37359E-03
rms(prec ) = 0.40733E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
6.9853 3.0518 2.3717 2.0442 1.4767 1.4767 1.3727 1.3727 1.0062 1.0062
0.9965 0.9965 0.3732 0.8135 0.8135 0.9025 0.9025 0.7759 0.7759 0.5368
0.5368 0.5683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36772.32396747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41056648
PAW double counting = 34939.04453120 -34269.48045173
entropy T*S EENTRO = -0.01861245
eigenvalues EBANDS = -2570.61465890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37202710 eV
energy without entropy = -444.35341465 energy(sigma->0) = -444.36582295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.3089538E-04 (-0.1809856E-06)
number of electron 325.9999726 magnetization
augmentation part 9.1470516 magnetization
Broyden mixing:
rms(total) = 0.25849E-03 rms(broyden)= 0.25840E-03
rms(prec ) = 0.28452E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
7.2499 3.1318 2.6302 2.6302 1.7715 1.4169 1.4169 0.9834 0.9834 1.1918
1.1918 1.0143 1.0143 0.3732 0.8125 0.8125 0.8199 0.8199 0.8044 0.8044
0.5368 0.5368 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36772.32852853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40979344
PAW double counting = 34938.16901045 -34268.60449663
entropy T*S EENTRO = -0.01861211
eigenvalues EBANDS = -2570.60979040
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37205800 eV
energy without entropy = -444.35344589 energy(sigma->0) = -444.36585396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1944124E-04 (-0.9648808E-07)
number of electron 325.9999726 magnetization
augmentation part 9.1471307 magnetization
Broyden mixing:
rms(total) = 0.21175E-03 rms(broyden)= 0.21163E-03
rms(prec ) = 0.22561E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4649
7.3527 3.0051 3.0051 2.5921 1.6409 1.5282 1.5282 1.2950 1.2950 1.0145
1.0145 0.9894 0.9894 0.9630 0.9630 0.8139 0.8139 0.3732 0.7788 0.7788
0.7804 0.5368 0.5368 0.5683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36772.33121749
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40918018
PAW double counting = 34937.22103002 -34267.65607422
entropy T*S EENTRO = -0.01860896
eigenvalues EBANDS = -2570.60695276
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37207744 eV
energy without entropy = -444.35346848 energy(sigma->0) = -444.36587446
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7800474E-05 (-0.6780573E-07)
number of electron 325.9999726 magnetization
augmentation part 9.1471307 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22056.72869157
-Hartree energ DENC = -36772.33371409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40897834
PAW double counting = 34937.13091089 -34267.56600807
entropy T*S EENTRO = -0.01860302
eigenvalues EBANDS = -2570.60421506
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37208524 eV
energy without entropy = -444.35348222 energy(sigma->0) = -444.36588423
--------------------------------------------------------------------------------------------------------
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 -89.6069 2 -89.6490 3 -89.6065 4 -89.6165 5 -89.7425
6 -89.7532 7 -89.4733 8 -89.9500 9 -89.4748 10 -89.9435
11 -90.5028 12 -89.5774 13 -89.6194 14 -89.5836 15 -89.6646
16 -89.7361 17 -89.7405 18 -89.5911 19 -89.9404 20 -89.6010
21 -89.9505 22 -89.6040 23 -89.6560 24 -89.6060 25 -89.6189
26 -89.8703 27 -89.7267 28 -89.4520 29 -89.9517 30 -89.4698
31 -89.9417 32 -89.5801 33 -89.6203 34 -89.5815 35 -89.6612
36 -89.6835 37 -89.8524 38 -89.6137 39 -89.9393 40 -89.6184
41 -89.9485 42 -90.4407 43 -76.5534 44 -76.6025 45 -76.7430
46 -76.7483 47 -76.5315 48 -76.3562 49 -76.7467 50 -76.7462
51 -76.3087 52 -76.5570 53 -76.7404 54 -76.7452 55 -76.5685
56 -76.5317 57 -76.7469 58 -76.7408 59 -39.8117 60 -40.0509
61 -40.0839 62 -39.7595 63 -40.2340 64 -40.0804 65 -40.0536
66 -40.1746 67 -39.7326 68 -40.0555 69 -40.0813 70 -39.7334
71 -40.0818 72 -40.0494 73 -38.5040 74 -68.3398 75 -80.8047
76 -80.5598 77 -80.5356 78 -80.9714 79 -79.8641 80 -79.6427
E-fermi : -0.5802 XC(G=0): -5.5573 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2588 2.00000
2 -25.1405 2.00000
3 -24.6102 2.00000
4 -24.5474 2.00000
5 -23.9933 2.00000
6 -21.4836 2.00000
7 -21.4404 2.00000
8 -21.3728 2.00000
9 -20.9526 2.00000
10 -20.9518 2.00000
11 -20.9479 2.00000
12 -20.9462 2.00000
13 -20.9018 2.00000
14 -20.8048 2.00000
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16 -20.7044 2.00000
17 -20.6233 2.00000
18 -20.5824 2.00000
19 -20.5560 2.00000
20 -20.5120 2.00000
21 -20.4507 2.00000
22 -20.2289 2.00000
23 -16.4073 2.00000
24 -12.1259 2.00000
25 -11.4607 2.00000
26 -11.1354 2.00000
27 -11.0513 2.00000
28 -10.7462 2.00000
29 -10.7340 2.00000
30 -10.5032 2.00000
31 -10.4272 2.00000
32 -10.2339 2.00000
33 -10.2044 2.00000
34 -10.1002 2.00000
35 -10.0835 2.00000
36 -9.9955 2.00000
37 -9.9917 2.00000
38 -9.8572 2.00000
39 -9.8258 2.00000
40 -9.8073 2.00000
41 -9.5200 2.00000
42 -9.4801 2.00000
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44 -9.3953 2.00000
45 -9.2602 2.00000
46 -9.1526 2.00000
47 -9.0854 2.00000
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50 -8.6938 2.00000
51 -8.6337 2.00000
52 -8.5037 2.00000
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54 -8.2588 2.00000
55 -8.1566 2.00000
56 -8.0197 2.00000
57 -7.9264 2.00000
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60 -7.5691 2.00000
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62 -7.4423 2.00000
63 -7.3932 2.00000
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66 -7.0237 2.00000
67 -6.9565 2.00000
68 -6.8942 2.00000
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70 -6.7993 2.00000
71 -6.7362 2.00000
72 -6.6840 2.00000
73 -6.6050 2.00000
74 -6.5968 2.00000
75 -6.5360 2.00000
76 -6.4645 2.00000
77 -6.3838 2.00000
78 -6.3409 2.00000
79 -6.1822 2.00000
80 -6.1091 2.00000
81 -6.0440 2.00000
82 -5.9091 2.00000
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84 -5.7322 2.00000
85 -5.6137 2.00000
86 -5.5588 2.00000
87 -5.5122 2.00000
88 -5.5012 2.00000
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90 -5.4305 2.00000
91 -5.3405 2.00000
92 -5.2252 2.00000
93 -5.2076 2.00000
94 -5.1302 2.00000
95 -5.0339 2.00000
96 -4.9210 2.00000
97 -4.8925 2.00000
98 -4.8207 2.00000
99 -4.7716 2.00000
100 -4.7698 2.00000
101 -4.7431 2.00000
102 -4.7215 2.00000
103 -4.5916 2.00000
104 -4.5690 2.00000
105 -4.5051 2.00000
106 -4.4770 2.00000
107 -4.4516 2.00000
108 -4.4268 2.00000
109 -4.4071 2.00000
110 -4.3957 2.00000
111 -4.3514 2.00000
112 -4.3182 2.00000
113 -4.2697 2.00000
114 -4.2192 2.00000
115 -4.1927 2.00000
116 -4.1813 2.00000
117 -4.1644 2.00000
118 -4.0963 2.00000
119 -4.0233 2.00000
120 -3.9792 2.00000
121 -3.9397 2.00000
122 -3.9111 2.00000
123 -3.8598 2.00000
124 -3.8541 2.00000
125 -3.7843 2.00000
126 -3.5519 2.00000
127 -3.5024 2.00000
128 -3.4842 2.00000
129 -3.4756 2.00000
130 -3.3970 2.00000
131 -3.3255 2.00000
132 -3.2875 2.00000
133 -3.2500 2.00000
134 -3.2261 2.00000
135 -3.2184 2.00000
136 -2.9580 2.00000
137 -2.9228 2.00000
138 -2.5591 2.00000
139 -2.4374 2.00000
140 -2.4109 2.00000
141 -2.3263 2.00000
142 -2.2634 2.00000
143 -2.2297 2.00000
144 -2.1122 2.00000
145 -2.0987 2.00000
146 -2.0868 2.00000
147 -2.0603 2.00000
148 -2.0533 2.00000
149 -2.0188 2.00000
150 -2.0085 2.00000
151 -1.9900 2.00000
152 -1.9321 2.00000
153 -1.8566 2.00000
154 -1.8510 2.00000
155 -1.7297 2.00000
156 -1.7130 2.00000
157 -1.5750 2.00000
158 -1.5443 2.00000
159 -1.4281 2.00000
160 -1.2174 2.00006
161 -1.0216 2.00775
162 -0.7576 2.01814
163 -0.5096 0.44153
164 -0.4374 0.07070
165 0.5401 -0.00000
166 0.8613 -0.00000
167 0.8676 -0.00000
168 0.9335 -0.00000
169 0.9362 -0.00000
170 0.9411 -0.00000
171 1.1081 -0.00000
172 1.1367 -0.00000
173 1.1666 -0.00000
174 1.2256 -0.00000
175 1.2763 -0.00000
176 1.4408 -0.00000
177 1.4547 -0.00000
178 1.6022 -0.00000
179 1.7549 -0.00000
180 1.7952 -0.00000
181 1.9196 -0.00000
182 1.9235 -0.00000
183 2.2953 -0.00000
184 2.3034 -0.00000
185 2.3807 -0.00000
186 2.4550 -0.00000
187 2.4583 -0.00000
188 2.4975 -0.00000
189 2.6223 -0.00000
190 2.6705 -0.00000
191 2.6870 -0.00000
192 2.7204 -0.00000
193 2.7430 -0.00000
194 2.7646 -0.00000
195 2.7729 -0.00000
196 3.0412 -0.00000
197 3.0464 -0.00000
198 3.1219 -0.00000
199 3.2018 -0.00000
200 3.3895 -0.00000
201 3.4091 -0.00000
202 3.4147 -0.00000
203 3.4300 -0.00000
204 3.4423 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2573 2.00000
2 -25.1407 2.00000
3 -24.6097 2.00000
4 -24.5469 2.00000
5 -23.9931 2.00000
6 -21.3264 2.00000
7 -21.3244 2.00000
8 -21.2935 2.00000
9 -21.2915 2.00000
10 -21.2095 2.00000
11 -21.1906 2.00000
12 -20.9007 2.00000
13 -20.6857 2.00000
14 -20.6558 2.00000
15 -20.6326 2.00000
16 -20.6309 2.00000
17 -20.5923 2.00000
18 -20.5902 2.00000
19 -20.5687 2.00000
20 -20.5578 2.00000
21 -20.4011 2.00000
22 -20.3716 2.00000
23 -16.4068 2.00000
24 -11.6030 2.00000
25 -11.5890 2.00000
26 -11.0086 2.00000
27 -10.9629 2.00000
28 -10.7912 2.00000
29 -10.7054 2.00000
30 -10.5997 2.00000
31 -10.5817 2.00000
32 -10.5523 2.00000
33 -10.4170 2.00000
34 -10.3561 2.00000
35 -10.2845 2.00000
36 -10.1398 2.00000
37 -10.0810 2.00000
38 -10.0513 2.00000
39 -10.0129 2.00000
40 -9.6002 2.00000
41 -9.5670 2.00000
42 -9.4501 2.00000
43 -9.3883 2.00000
44 -9.3250 2.00000
45 -9.2592 2.00000
46 -9.1619 2.00000
47 -9.1586 2.00000
48 -9.1211 2.00000
49 -9.0893 2.00000
50 -8.5794 2.00000
51 -8.4711 2.00000
52 -8.4263 2.00000
53 -8.2237 2.00000
54 -8.2182 2.00000
55 -8.1402 2.00000
56 -8.0668 2.00000
57 -7.9483 2.00000
58 -7.8331 2.00000
59 -7.6185 2.00000
60 -7.3428 2.00000
61 -7.3355 2.00000
62 -7.2913 2.00000
63 -7.2823 2.00000
64 -7.1905 2.00000
65 -7.1528 2.00000
66 -7.1077 2.00000
67 -6.9589 2.00000
68 -6.8844 2.00000
69 -6.8431 2.00000
70 -6.6429 2.00000
71 -6.5322 2.00000
72 -6.4438 2.00000
73 -6.4224 2.00000
74 -6.3658 2.00000
75 -6.3088 2.00000
76 -6.1614 2.00000
77 -5.9594 2.00000
78 -5.8456 2.00000
79 -5.8097 2.00000
80 -5.7746 2.00000
81 -5.7445 2.00000
82 -5.7261 2.00000
83 -5.6635 2.00000
84 -5.6412 2.00000
85 -5.5936 2.00000
86 -5.5142 2.00000
87 -5.4358 2.00000
88 -5.4027 2.00000
89 -5.2379 2.00000
90 -5.2308 2.00000
91 -5.2186 2.00000
92 -5.1899 2.00000
93 -5.1421 2.00000
94 -5.1264 2.00000
95 -5.0993 2.00000
96 -4.9830 2.00000
97 -4.9536 2.00000
98 -4.8913 2.00000
99 -4.8742 2.00000
100 -4.8391 2.00000
101 -4.7840 2.00000
102 -4.7592 2.00000
103 -4.7469 2.00000
104 -4.6974 2.00000
105 -4.6757 2.00000
106 -4.6581 2.00000
107 -4.5566 2.00000
108 -4.5073 2.00000
109 -4.4585 2.00000
110 -4.3866 2.00000
111 -4.3639 2.00000
112 -4.3270 2.00000
113 -4.3127 2.00000
114 -4.2681 2.00000
115 -4.2250 2.00000
116 -4.1711 2.00000
117 -4.1281 2.00000
118 -4.1059 2.00000
119 -4.0845 2.00000
120 -4.0280 2.00000
121 -4.0025 2.00000
122 -3.9522 2.00000
123 -3.8708 2.00000
124 -3.8356 2.00000
125 -3.7473 2.00000
126 -3.7168 2.00000
127 -3.6713 2.00000
128 -3.6507 2.00000
129 -3.5976 2.00000
130 -3.5943 2.00000
131 -3.4666 2.00000
132 -3.4192 2.00000
133 -3.2452 2.00000
134 -3.2126 2.00000
135 -3.1310 2.00000
136 -3.1072 2.00000
137 -3.0334 2.00000
138 -3.0284 2.00000
139 -2.8729 2.00000
140 -2.8542 2.00000
141 -2.8452 2.00000
142 -2.8020 2.00000
143 -2.6856 2.00000
144 -2.6455 2.00000
145 -2.5545 2.00000
146 -2.4865 2.00000
147 -2.4155 2.00000
148 -2.2606 2.00000
149 -2.1003 2.00000
150 -2.0965 2.00000
151 -2.0550 2.00000
152 -1.9942 2.00000
153 -1.9758 2.00000
154 -1.9466 2.00000
155 -1.9322 2.00000
156 -1.8093 2.00000
157 -1.7998 2.00000
158 -1.7145 2.00000
159 -1.6885 2.00000
160 -1.6279 2.00000
161 -1.6228 2.00000
162 -1.4825 2.00000
163 -1.4718 2.00000
164 -0.5092 0.43934
165 0.6004 -0.00000
166 0.6080 -0.00000
167 1.0755 -0.00000
168 1.0764 -0.00000
169 1.7709 -0.00000
170 1.7950 -0.00000
171 1.8363 -0.00000
172 1.8426 -0.00000
173 1.8621 -0.00000
174 1.8743 -0.00000
175 2.0213 -0.00000
176 2.0284 -0.00000
177 2.2189 -0.00000
178 2.2354 -0.00000
179 2.4146 -0.00000
180 2.4245 -0.00000
181 2.4909 -0.00000
182 2.5017 -0.00000
183 2.5945 -0.00000
184 2.6056 -0.00000
185 2.6116 -0.00000
186 2.6281 -0.00000
187 2.6367 -0.00000
188 2.6495 -0.00000
189 2.8299 -0.00000
190 2.8368 -0.00000
191 2.8645 -0.00000
192 2.8830 -0.00000
193 3.0416 -0.00000
194 3.0613 -0.00000
195 3.5635 -0.00000
196 3.5714 -0.00000
197 3.6442 -0.00000
198 3.6537 -0.00000
199 3.7188 -0.00000
200 3.7237 -0.00000
201 3.7376 -0.00000
202 3.7448 -0.00000
203 3.8487 -0.00000
204 3.8631 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2582 2.00000
2 -25.1398 2.00000
3 -24.6100 2.00000
4 -24.5472 2.00000
5 -23.9929 2.00000
6 -21.4667 2.00000
7 -21.4582 2.00000
8 -21.3723 2.00000
9 -20.9523 2.00000
10 -20.9513 2.00000
11 -20.9482 2.00000
12 -20.9464 2.00000
13 -20.9012 2.00000
14 -20.8047 2.00000
15 -20.7712 2.00000
16 -20.7092 2.00000
17 -20.6231 2.00000
18 -20.5823 2.00000
19 -20.5492 2.00000
20 -20.4902 2.00000
21 -20.4707 2.00000
22 -20.2304 2.00000
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24 -11.8752 2.00000
25 -11.8480 2.00000
26 -11.2476 2.00000
27 -11.2180 2.00000
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30 -10.3066 2.00000
31 -10.1970 2.00000
32 -10.1015 2.00000
33 -10.0995 2.00000
34 -10.0368 2.00000
35 -9.9871 2.00000
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60 -7.5113 2.00000
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102 -4.7637 2.00000
103 -4.6628 2.00000
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105 -4.5599 2.00000
106 -4.5537 2.00000
107 -4.5093 2.00000
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112 -4.2863 2.00000
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115 -4.1913 2.00000
116 -4.1782 2.00000
117 -4.1401 2.00000
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119 -4.0657 2.00000
120 -4.0546 2.00000
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122 -3.9245 2.00000
123 -3.7757 2.00000
124 -3.7266 2.00000
125 -3.4132 2.00000
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127 -3.3624 2.00000
128 -3.3431 2.00000
129 -3.2293 2.00000
130 -3.2141 2.00000
131 -3.2009 2.00000
132 -3.1932 2.00000
133 -3.1784 2.00000
134 -3.1383 2.00000
135 -2.9253 2.00000
136 -2.9135 2.00000
137 -2.7366 2.00000
138 -2.7122 2.00000
139 -2.6091 2.00000
140 -2.5592 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28009.82992-33436.99330 27483.82653 78.41374 -74.55672 -136.50368
Hartree 32443.22450-27167.62196 31496.73058 69.54950 -82.28844 -86.08248
E(xc) -1327.94336 -1329.53035 -1327.36539 0.09253 0.01249 -0.20441
Local -64702.66261 56326.96525-63207.80634 -161.82131 162.64744 200.00038
n-local 896.76297 907.61581 909.46038 -2.67745 1.84438 0.39164
augment -25.96332 -17.59516 -26.19563 1.52814 -1.15656 5.06424
Kinetic 4559.09129 4555.01227 4507.33855 14.78582 -7.20305 15.90898
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1039485 -17.5907797 -19.4546707 -0.1290349 -0.7004616 -1.4253297
in kB -2.3644551 -13.3999030 -14.8197354 -0.0982932 -0.5335817 -1.0857552
external PRESSURE = -10.1946978 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.402E+02 -.849E+02 0.314E+02 -.453E+02 0.858E+02 -.359E+02 0.512E+01 -.833E+00 0.451E+01 -.613E-04 -.230E-03 -.390E-04
-.412E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.805E+00 -.466E+01 -.289E-04 0.134E-03 0.103E-05
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.845E+00 0.470E+01 -.296E-04 0.387E-04 -.185E-04
0.421E+02 -.854E+02 -.291E+02 -.472E+02 0.864E+02 0.336E+02 0.514E+01 -.105E+01 -.448E+01 -.628E-04 -.213E-03 0.362E-04
0.483E+02 -.117E+03 -.117E+02 -.543E+02 0.122E+03 0.108E+02 0.607E+01 -.530E+01 0.101E+01 -.593E-04 -.158E-03 -.109E-04
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.836E+00 -.470E+01 -.169E-04 0.296E-04 -.319E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.830E+00 0.466E+01 -.246E-04 0.125E-03 0.610E-04
-.379E+02 -.116E+03 0.208E+02 0.437E+02 0.122E+03 -.209E+02 -.579E+01 -.567E+01 0.585E-01 0.492E-04 -.169E-03 0.144E-04
0.379E+02 -.819E+02 0.295E+02 -.430E+02 0.828E+02 -.339E+02 0.515E+01 -.892E+00 0.441E+01 -.697E-04 -.207E-03 -.492E-04
-.412E+02 0.108E+03 -.309E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.812E+00 -.467E+01 -.256E-04 0.129E-03 0.181E-05
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.359E+02 -.530E+01 0.841E+00 0.471E+01 -.244E-04 0.369E-04 -.239E-04
0.348E+02 -.848E+02 -.334E+02 -.398E+02 0.857E+02 0.378E+02 0.504E+01 -.942E+00 -.444E+01 -.871E-04 -.215E-03 0.428E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.839E+00 -.470E+01 -.172E-04 0.280E-04 -.338E-04
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.817E+00 0.466E+01 -.244E-04 0.121E-03 0.552E-04
0.116E+02 -.139E+03 -.119E+02 -.119E+02 0.146E+03 0.121E+02 0.256E+00 -.666E+01 -.151E+00 -.333E-04 -.308E-03 0.747E-04
0.166E+02 -.480E+03 -.208E+02 -.175E+02 0.477E+03 0.218E+02 0.859E+00 0.300E+01 -.103E+01 -.184E-04 -.116E-02 0.143E-03
-.210E+03 -.752E+03 -.531E+02 0.251E+03 0.766E+03 0.460E+02 -.413E+02 -.142E+02 0.705E+01 -.226E-03 -.123E-02 0.810E-04
-.408E+02 -.766E+03 0.332E+03 0.499E+02 0.785E+03 -.375E+03 -.897E+01 -.195E+02 0.432E+02 -.443E-04 -.133E-02 0.405E-03
0.488E+02 -.784E+03 -.327E+03 -.584E+02 0.802E+03 0.371E+03 0.950E+01 -.183E+02 -.432E+02 0.846E-04 -.101E-02 -.435E-03
0.199E+03 -.745E+03 0.511E+02 -.239E+03 0.757E+03 -.451E+02 0.400E+02 -.128E+02 -.609E+01 0.193E-03 -.132E-02 0.205E-03
0.159E+03 -.762E+03 -.199E+03 -.168E+03 0.771E+03 0.210E+03 0.918E+01 -.882E+01 -.111E+02 -.113E-02 0.500E-03 0.194E-02
-.192E+03 -.696E+03 0.248E+03 0.202E+03 0.696E+03 -.260E+03 -.102E+02 -.175E-01 0.124E+02 0.110E-02 -.259E-03 -.120E-02
-----------------------------------------------------------------------------------------------
-.707E+02 0.465E+01 0.596E+01 0.568E-13 0.125E-11 -.398E-12 0.707E+02 -.465E+01 -.599E+01 -.143E-02 -.152E-01 0.123E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49997 7.77315 0.68506 0.000669 0.007607 0.000931
6.50228 9.75431 4.82075 -0.004051 0.007094 -0.006256
0.75158 7.77188 2.09212 0.002289 0.005582 0.003982
0.75335 9.70340 3.44490 -0.003131 0.002175 0.013158
6.54941 13.70023 4.72088 0.004333 0.000667 0.008665
0.79060 13.60899 3.33981 -0.006840 -0.025786 -0.007919
6.51317 11.61234 0.70182 0.007499 -0.022349 0.013905
6.47278 5.80245 4.79063 0.003391 0.001742 -0.000131
0.76222 11.60982 2.09248 -0.012078 -0.017978 -0.013487
0.72502 5.78436 3.40446 0.001905 0.000537 0.004478
2.58722 16.62486 5.69064 -0.061950 -0.067775 0.075108
6.50180 7.78860 6.11716 0.002367 0.002942 0.005042
6.50709 9.71132 10.17698 0.006301 0.010450 -0.007068
0.75505 7.79702 7.51579 0.002051 0.004073 -0.002364
0.76098 9.77545 8.80162 -0.005516 -0.009522 0.004820
6.51502 13.60657 10.28074 -0.001030 -0.014516 0.013209
0.76669 13.70705 8.92067 0.002675 -0.023392 0.037163
6.51421 11.75219 6.09966 -0.002514 -0.007843 -0.008156
6.47318 5.78291 10.21572 0.001251 0.000677 -0.004091
0.75763 11.77269 7.51272 -0.002552 -0.024499 -0.002550
0.72636 5.80364 8.83220 0.002208 0.004952 -0.000850
2.66708 7.77241 0.68543 -0.000379 -0.001316 0.001232
2.67059 9.75368 4.81873 0.005156 -0.025957 -0.021374
4.58341 7.77129 2.09035 0.000972 0.009506 0.005616
4.58811 9.70197 3.44369 0.001019 0.018665 0.004916
2.71985 13.64657 4.68643 -0.007531 0.061534 0.050149
4.64482 13.61656 3.33748 -0.001824 -0.016635 0.006917
2.67938 11.60359 0.71643 0.002062 -0.024509 0.031007
2.64160 5.79939 4.78979 0.000535 0.003608 -0.000415
4.60220 11.61350 2.09385 0.016990 -0.018719 -0.028923
4.55713 5.78529 3.40364 0.000406 -0.001125 0.005946
2.66956 7.78694 6.11517 0.000746 -0.001360 0.003335
2.67467 9.71110 10.18077 -0.005766 0.000179 -0.008688
4.58529 7.79335 7.51473 -0.000037 -0.007642 -0.007390
4.59010 9.76633 8.80284 0.004813 -0.021227 0.014405
2.66576 13.58921 10.30377 0.027988 -0.013033 0.000087
4.57500 13.64372 8.94166 0.035297 0.003779 -0.007027
2.67439 11.74108 6.10744 -0.001876 -0.037085 -0.002044
2.64145 5.78228 10.21670 0.000714 -0.000888 -0.003179
4.59511 11.74811 7.50133 0.003470 -0.015067 0.014300
4.55718 5.80250 8.83195 -0.000998 -0.001325 0.002015
4.60311 16.66139 8.04999 -0.074903 0.006801 -0.043907
2.74590 15.00526 5.63045 -0.013985 0.036850 -0.022488
0.85464 14.93463 2.30179 -0.004867 0.000048 -0.001467
2.55815 4.50150 5.86643 0.000800 0.005654 -0.000077
0.64048 4.47550 2.34099 0.001159 0.002460 0.001632
2.77326 14.90992 0.50246 0.000493 0.007518 0.012800
0.92950 15.13832 8.10291 -0.149999 0.084627 -0.009933
2.55693 4.47534 0.44491 0.001700 0.000618 -0.000401
0.64257 4.51377 7.74603 0.001684 0.002399 0.001917
6.49923 15.06598 5.65786 -0.046793 -0.038282 -0.006921
4.70417 14.93046 2.28892 0.004096 0.005653 0.002566
6.38870 4.50649 5.86927 0.001154 0.000615 -0.001117
4.47357 4.47631 2.34041 0.000621 -0.000903 0.001288
6.60301 14.93029 0.48127 0.003510 0.019082 0.007855
4.54966 15.03668 8.05724 -0.026627 -0.014658 0.019197
6.38953 4.47652 0.44450 0.000046 0.001321 -0.000995
4.47325 4.51146 7.74748 0.001301 -0.000372 0.001380
0.09045 15.02243 1.64712 -0.006774 0.014284 -0.000440
7.14938 4.42415 6.52147 0.003142 -0.000940 0.001240
1.39904 4.38841 1.68877 0.003275 -0.000773 -0.001383
2.00782 15.02777 1.14934 -0.007203 0.011687 0.010371
0.17621 15.75522 7.99439 0.043221 -0.067089 0.030519
7.14756 4.39059 1.09774 0.002667 -0.001160 0.001183
1.40390 4.42774 7.09507 0.002619 -0.000894 -0.000217
7.21706 15.73162 5.63002 0.014654 0.039978 -0.028248
3.93002 15.02632 1.64581 -0.002907 0.006076 0.004773
3.31810 4.41839 6.51914 0.003257 0.001868 0.001257
5.23171 4.38984 1.68762 0.003212 -0.001244 -0.001353
5.83879 15.03478 1.13666 -0.000017 -0.001133 -0.013640
3.31532 4.38900 1.09750 0.003596 -0.000758 0.002236
5.23440 4.42736 7.09602 0.003486 -0.001232 -0.001310
3.48407 18.33684 6.94203 -0.028972 -0.059064 0.025663
3.52694 17.29435 6.91596 0.033680 0.000063 -0.019868
6.14458 17.06505 7.81697 0.074287 -0.011761 -0.055703
2.87825 17.23009 4.24604 0.114280 0.024644 -0.086875
4.29647 17.24030 9.50475 -0.033140 -0.032496 0.101469
1.01063 16.94682 5.88645 -0.019846 -0.058649 -0.026789
3.35618 20.06453 7.11191 0.045352 0.056241 -0.056820
4.38926 19.79301 5.86205 0.029706 0.216695 -0.035867
-----------------------------------------------------------------------------------
total drift: -0.004988 -0.010693 -0.025415
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3720852410 eV
energy without entropy= -444.3534822191 energy(sigma->0) = -444.36588423
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.061 1.708
3 0.724 0.925 0.057 1.706
4 0.723 0.931 0.062 1.716
5 0.704 0.926 0.164 1.793
6 0.709 0.930 0.151 1.790
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.725 0.940 0.059 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.956 0.485 2.069
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.709 0.929 0.151 1.789
17 0.705 0.926 0.164 1.794
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.726 0.918 0.055 1.699
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.925 0.061 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.930 0.062 1.715
26 0.705 0.920 0.165 1.790
27 0.709 0.928 0.152 1.790
28 0.725 0.942 0.060 1.727
29 0.706 0.915 0.148 1.769
30 0.725 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.715
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.933 0.153 1.796
37 0.704 0.921 0.167 1.792
38 0.724 0.922 0.056 1.703
39 0.706 0.918 0.148 1.772
40 0.724 0.921 0.056 1.702
41 0.706 0.916 0.148 1.770
42 0.628 0.959 0.490 2.077
43 1.236 2.975 0.005 4.216
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.245 2.939 0.010 4.195
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.934 0.009 4.190
56 1.235 2.978 0.005 4.219
57 1.247 2.931 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.960 2.266 0.008 3.234
75 1.472 3.754 0.005 5.231
76 1.474 3.751 0.006 5.231
77 1.474 3.751 0.006 5.231
78 1.471 3.756 0.005 5.232
79 1.503 3.556 0.004 5.063
80 1.505 3.547 0.003 5.056
--------------------------------------------------
tot 61.83 110.41 5.01 177.25
total amount of memory used by VASP MPI-rank0 810205. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9190. 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): 783.475
User time (sec): 781.295
System time (sec): 2.180
Elapsed time (sec): 783.699
Maximum memory used (kb): 1586856.
Average memory used (kb): N/A
Minor page faults: 179637
Major page faults: 0
Voluntary context switches: 9249