iterations/neb0_image07_iter21_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 12:47:51
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 0.849 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 3 2.35 2 2.36 23 2.36
5 0.859 0.542 0.438- 51 1.65 6 2.36 27 2.37 18 2.39
6 0.103 0.538 0.306- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.847 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.337 0.661 0.520- 76 1.61 43 1.68 78 1.70 74 1.72 80 2.03
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.850 0.537 0.950- 55 1.68 7 2.35 37 2.36 17 2.36
17 0.101 0.542 0.824- 48 1.62 16 2.36 36 2.37 20 2.42
18 0.851 0.464 0.561- 2 2.36 20 2.37 40 2.38 5 2.39
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.42
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.352 0.541 0.434- 43 1.66 6 2.36 27 2.36 38 2.40
27 0.607 0.540 0.311- 52 1.68 26 2.36 30 2.36 5 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.198- 25 2.33 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.36 34 2.36 33 2.36 40 2.38
36 0.352 0.537 0.952- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.600 0.540 0.823- 56 1.65 36 2.36 16 2.36 40 2.38
38 0.351 0.463 0.562- 23 2.37 20 2.37 40 2.37 26 2.40
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 35 2.38 18 2.38 37 2.38
41 0.595 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.602 0.660 0.745- 77 1.60 75 1.60 56 1.64 74 1.72
43 0.353 0.595 0.519- 26 1.66 11 1.68
44 0.112 0.590 0.210- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.602 0.776- 63 0.97 17 1.62
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.085 0.179 0.714- 65 1.01 21 1.69
51 0.863 0.593 0.534- 66 0.98 5 1.65
52 0.615 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.68
56 0.594 0.595 0.743- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.079 0.625 0.710- 48 0.97
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.949 0.621 0.528- 51 0.98
67 0.515 0.595 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.441 0.750 0.650- 79 0.98
74 0.451 0.686 0.645- 42 1.72 11 1.72
75 0.798 0.679 0.720- 42 1.60
76 0.292 0.678 0.381- 11 1.61
77 0.545 0.681 0.879- 42 1.60
78 0.131 0.666 0.577- 11 1.70
79 0.435 0.788 0.661- 73 0.98
80 0.574 0.693 0.486- 11 2.03
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)
0.849102870 0.307672450 0.062754600
0.849700780 0.385250940 0.444554930
0.099021040 0.307419200 0.192546120
0.099055940 0.383478250 0.317507460
0.858886820 0.542273460 0.437736490
0.102877370 0.537606220 0.306060260
0.847329390 0.458999970 0.066330310
0.845455810 0.229756590 0.442146660
0.099305200 0.458578590 0.192159430
0.095244410 0.229005530 0.313822980
0.337443190 0.660997060 0.520289010
0.849628150 0.308018450 0.564918170
0.849340870 0.384406020 0.939219360
0.099297580 0.309064800 0.694330700
0.100155690 0.387450040 0.812757390
0.850454640 0.537205510 0.949632060
0.101183800 0.542236050 0.823599450
0.850917780 0.464237970 0.560832610
0.845495560 0.228999940 0.942580290
0.100269730 0.465401350 0.690566500
0.095606340 0.230109300 0.814921950
0.349121500 0.307674870 0.062872030
0.349725320 0.384782250 0.443567630
0.599179770 0.307869440 0.192499070
0.600283800 0.383928700 0.317868750
0.352174540 0.540620040 0.433878890
0.607036290 0.540310720 0.310845400
0.353034560 0.458888780 0.068154180
0.345237900 0.229456140 0.441970910
0.601571420 0.460428980 0.197905850
0.595412480 0.229373350 0.313982080
0.348760840 0.307727570 0.564800690
0.350637780 0.384492520 0.939780890
0.599143900 0.308415700 0.693393210
0.599911420 0.386509350 0.812085520
0.351967900 0.536995280 0.951595790
0.599963490 0.540132840 0.823177170
0.351052410 0.463398910 0.561914030
0.345591330 0.229001180 0.942706130
0.601153350 0.464779730 0.691277120
0.595471620 0.229742660 0.814774570
0.601639990 0.660122610 0.745055950
0.353076860 0.595014550 0.518594110
0.112416560 0.589576640 0.209962440
0.334448620 0.178006670 0.540593750
0.084145260 0.177275470 0.215979800
0.363284720 0.589198880 0.046420610
0.118609240 0.602470690 0.775668270
0.334352270 0.177460490 0.041057920
0.084533560 0.179445560 0.714121740
0.863303380 0.592579170 0.534377930
0.614673010 0.591079810 0.211213770
0.834223330 0.178399650 0.540998020
0.584563690 0.177716060 0.215914620
0.862122280 0.589844470 0.043637940
0.594408870 0.595446840 0.743022120
0.834433100 0.177463130 0.040930030
0.584331260 0.178897760 0.714485540
0.012951000 0.593875580 0.149965460
0.933418920 0.175166220 0.601223820
0.183166570 0.173775550 0.155839730
0.263106220 0.593793730 0.106194090
0.078588700 0.625487960 0.710447420
0.933419530 0.173933120 0.101109300
0.184050720 0.175753410 0.654297390
0.948733590 0.621142160 0.528448160
0.514654450 0.594663120 0.150927660
0.433485620 0.174675170 0.600876890
0.683533650 0.174151160 0.155740290
0.763469610 0.593937770 0.104703260
0.433399040 0.174019920 0.101198840
0.683681060 0.175466510 0.654428000
0.440655370 0.750030910 0.649935470
0.450616340 0.685949470 0.644658780
0.797724020 0.679271300 0.719904100
0.291524890 0.677872930 0.381273330
0.544845550 0.680785220 0.878766050
0.130932960 0.666434520 0.576857040
0.434936650 0.788173400 0.661496550
0.574377710 0.693379990 0.485608500
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)
0.84910287 0.30767245 0.06275460
0.84970078 0.38525094 0.44455493
0.09902104 0.30741920 0.19254612
0.09905594 0.38347825 0.31750746
0.85888682 0.54227346 0.43773649
0.10287737 0.53760622 0.30606026
0.84732939 0.45899997 0.06633031
0.84545581 0.22975659 0.44214666
0.09930520 0.45857859 0.19215943
0.09524441 0.22900553 0.31382298
0.33744319 0.66099706 0.52028901
0.84962815 0.30801845 0.56491817
0.84934087 0.38440602 0.93921936
0.09929758 0.30906480 0.69433070
0.10015569 0.38745004 0.81275739
0.85045464 0.53720551 0.94963206
0.10118380 0.54223605 0.82359945
0.85091778 0.46423797 0.56083261
0.84549556 0.22899994 0.94258029
0.10026973 0.46540135 0.69056650
0.09560634 0.23010930 0.81492195
0.34912150 0.30767487 0.06287203
0.34972532 0.38478225 0.44356763
0.59917977 0.30786944 0.19249907
0.60028380 0.38392870 0.31786875
0.35217454 0.54062004 0.43387889
0.60703629 0.54031072 0.31084540
0.35303456 0.45888878 0.06815418
0.34523790 0.22945614 0.44197091
0.60157142 0.46042898 0.19790585
0.59541248 0.22937335 0.31398208
0.34876084 0.30772757 0.56480069
0.35063778 0.38449252 0.93978089
0.59914390 0.30841570 0.69339321
0.59991142 0.38650935 0.81208552
0.35196790 0.53699528 0.95159579
0.59996349 0.54013284 0.82317717
0.35105241 0.46339891 0.56191403
0.34559133 0.22900118 0.94270613
0.60115335 0.46477973 0.69127712
0.59547162 0.22974266 0.81477457
0.60163999 0.66012261 0.74505595
0.35307686 0.59501455 0.51859411
0.11241656 0.58957664 0.20996244
0.33444862 0.17800667 0.54059375
0.08414526 0.17727547 0.21597980
0.36328472 0.58919888 0.04642061
0.11860924 0.60247069 0.77566827
0.33435227 0.17746049 0.04105792
0.08453356 0.17944556 0.71412174
0.86330338 0.59257917 0.53437793
0.61467301 0.59107981 0.21121377
0.83422333 0.17839965 0.54099802
0.58456369 0.17771606 0.21591462
0.86212228 0.58984447 0.04363794
0.59440887 0.59544684 0.74302212
0.83443310 0.17746313 0.04093003
0.58433126 0.17889776 0.71448554
0.01295100 0.59387558 0.14996546
0.93341892 0.17516622 0.60122382
0.18316657 0.17377555 0.15583973
0.26310622 0.59379373 0.10619409
0.07858870 0.62548796 0.71044742
0.93341953 0.17393312 0.10110930
0.18405072 0.17575341 0.65429739
0.94873359 0.62114216 0.52844816
0.51465445 0.59466312 0.15092766
0.43348562 0.17467517 0.60087689
0.68353365 0.17415116 0.15574029
0.76346961 0.59393777 0.10470326
0.43339904 0.17401992 0.10119884
0.68368106 0.17546651 0.65442800
0.44065537 0.75003091 0.64993547
0.45061634 0.68594947 0.64465878
0.79772402 0.67927130 0.71990410
0.29152489 0.67787293 0.38127333
0.54484555 0.68078522 0.87876605
0.13093296 0.66643452 0.57685704
0.43493665 0.78817340 0.66149655
0.57437771 0.69337999 0.48560850
position of ions in cartesian coordinates (Angst):
6.50676020 7.79217400 0.68008792
6.51134205 9.75694236 4.81775736
0.75880813 7.78576014 2.08667236
0.75907557 9.71204686 3.44091090
6.58173559 13.73372610 4.74386415
0.78835957 13.61552265 3.31685461
6.49316985 11.62472504 0.71883882
6.47881242 5.81886135 4.79165831
0.76098568 11.61405309 2.08248170
0.72986744 5.79983985 3.40098123
2.58586091 16.74054374 5.63850728
6.51078548 7.80093687 6.12216509
6.50858402 9.73554374 10.17856440
0.76092729 7.82743694 7.52464232
0.76750307 9.81263720 8.80806315
6.51711895 13.60537419 10.29140954
0.77538158 13.73277865 8.92556138
6.52066804 11.75738368 6.07788881
6.47911703 5.79969828 10.21498767
0.76837697 11.78684767 7.48384871
0.73264094 5.82779415 8.83152105
2.67535297 7.79223529 0.68136054
2.67998010 9.74507222 4.80705773
4.59157450 7.79716301 2.08616247
4.60003479 9.72345504 3.44482629
2.69874872 13.69185126 4.70205834
4.65177979 13.68401736 3.36871242
2.70533914 11.62190902 0.73860457
2.64559255 5.81125209 4.78975366
4.60990195 11.66091643 2.14475715
4.56270538 5.80915534 3.40270544
2.67258919 7.79356998 6.12089193
2.68697237 9.73773446 10.18464985
4.59129962 7.81099770 7.51448250
4.59718120 9.78881310 8.80078192
2.69716521 13.60004986 10.31269099
4.59758022 13.67951233 8.92098502
2.69014972 11.73613347 6.08960844
2.64830092 5.79972968 10.21635143
4.60669824 11.77110440 7.49154988
4.56315857 5.81850856 8.82992386
4.61042741 16.71839725 8.07436504
2.70566329 15.06945750 5.62013920
0.86145934 14.93173590 2.27541755
2.56291322 4.50823253 5.85855502
0.64481354 4.48971401 2.34062925
2.78388714 14.92216867 0.50307222
0.90891447 15.25829319 8.40611872
2.56217488 4.49439986 0.44495535
0.64778912 4.54467414 7.73912297
6.61558013 15.00777858 5.79119257
4.71030074 14.96980548 2.28897854
6.39273680 4.51818522 5.86293620
4.47957001 4.50087248 2.33992287
6.60652924 14.93851902 0.47291570
4.55501461 15.08040576 8.05232390
6.39434429 4.49446672 0.44356938
4.47778888 4.53080045 7.74306556
0.09924481 15.04061171 1.62521468
7.15288253 4.43629472 6.51561886
1.40362374 4.40107433 1.68887567
2.01620927 15.03853876 1.15085296
0.60223307 15.84123317 7.69930341
7.15288720 4.40506498 1.09574777
1.41039907 4.45116601 7.09079093
7.27024037 15.73117057 5.72693011
3.94384852 15.06055711 1.63564229
3.32184365 4.42385829 6.51185908
5.23798671 4.41058711 1.68779802
5.85054397 15.04218675 1.13469645
3.32118018 4.40726330 1.09671814
5.23911633 4.44389993 7.09220639
3.37678617 18.99543283 7.04351967
3.45311808 17.37249347 6.98633481
6.11303894 17.20336080 7.80178791
2.23398438 17.16794540 4.13195821
4.17520593 17.24170264 9.52341616
1.00335237 16.87825394 6.25154973
3.33296304 19.96143716 7.16881010
4.40151383 17.56068030 5.26266557
--------------------------------------------------------------------------------------------------------
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 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2356
Maximum index for augmentation-charges 4211 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2099473E+04 (-0.1160154E+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 = 23581.73015121
-Hartree energ DENC = -37762.09903365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91589645
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01780903
eigenvalues EBANDS = -530.17870280
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2099.47347313 eV
energy without entropy = 2099.45566410 energy(sigma->0) = 2099.46753678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2237974E+04 (-0.2149918E+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 = 23581.73015121
-Hartree energ DENC = -37762.09903365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91589645
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00268630
eigenvalues EBANDS = -2768.13715191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.50009870 eV
energy without entropy = -138.50278501 energy(sigma->0) = -138.50099414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3258718E+03 (-0.3212461E+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 = 23581.73015121
-Hartree energ DENC = -37762.09903365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91589645
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03169449
eigenvalues EBANDS = -3093.97459339
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.37192098 eV
energy without entropy = -464.34022649 energy(sigma->0) = -464.36135615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1301381E+02 (-0.1296388E+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 = 23581.73015121
-Hartree energ DENC = -37762.09903365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91589645
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03170032
eigenvalues EBANDS = -3106.98840045
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.38573387 eV
energy without entropy = -477.35403355 energy(sigma->0) = -477.37516710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4891618E+00 (-0.4888712E+00)
number of electron 325.9999890 magnetization
augmentation part 12.2374869 magnetization
Broyden mixing:
rms(total) = 0.42752E+01 rms(broyden)= 0.42719E+01
rms(prec ) = 0.44691E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -37762.09903365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.91589645
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03173414
eigenvalues EBANDS = -3107.47752847
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.87489572 eV
energy without entropy = -477.84316157 energy(sigma->0) = -477.86431767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2976094E+02 (-0.1477335E+02)
number of electron 325.9999919 magnetization
augmentation part 9.3471953 magnetization
Broyden mixing:
rms(total) = 0.27057E+01 rms(broyden)= 0.27031E+01
rms(prec ) = 0.27582E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8967
0.8967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38169.08840343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.38001571
PAW double counting = 19855.83770883 -19186.93937327
entropy T*S EENTRO = 0.04121984
eigenvalues EBANDS = -2690.95715246
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.11395936 eV
energy without entropy = -448.15517920 energy(sigma->0) = -448.12769931
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) : 0.2507290E+01 (-0.2430487E+01)
number of electron 325.9999906 magnetization
augmentation part 8.9885955 magnetization
Broyden mixing:
rms(total) = 0.12229E+01 rms(broyden)= 0.12222E+01
rms(prec ) = 0.12542E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0490
1.0490 1.0490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38210.38207889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.02973933
PAW double counting = 26709.30799730 -26040.15823937
entropy T*S EENTRO = -0.07495349
eigenvalues EBANDS = -2650.94115974
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.60666944 eV
energy without entropy = -445.53171595 energy(sigma->0) = -445.58168494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.2493262E+00 (-0.8308725E+00)
number of electron 325.9999922 magnetization
augmentation part 9.0032877 magnetization
Broyden mixing:
rms(total) = 0.79190E+00 rms(broyden)= 0.79001E+00
rms(prec ) = 0.84354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0829
1.4041 1.2195 0.6252
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38218.16135996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.35036291
PAW double counting = 30701.64735016 -30032.12616624
entropy T*S EENTRO = 0.00355611
eigenvalues EBANDS = -2646.18176407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85599566 eV
energy without entropy = -445.85955177 energy(sigma->0) = -445.85718103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.9354497E-01 (-0.9053048E+00)
number of electron 325.9999894 magnetization
augmentation part 9.5190898 magnetization
Broyden mixing:
rms(total) = 0.80566E+00 rms(broyden)= 0.79940E+00
rms(prec ) = 0.91433E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1400
2.2916 0.9446 0.9446 0.3793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38237.15672676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.85149020
PAW double counting = 32563.29587676 -31893.56655600
entropy T*S EENTRO = -0.02206411
eigenvalues EBANDS = -2628.77649620
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.76245069 eV
energy without entropy = -445.74038659 energy(sigma->0) = -445.75509599
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2464
total energy-change (2. order) : 0.3208294E+00 (-0.1358405E+00)
number of electron 325.9999921 magnetization
augmentation part 9.0959611 magnetization
Broyden mixing:
rms(total) = 0.46768E+00 rms(broyden)= 0.45946E+00
rms(prec ) = 0.52216E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1342
2.3955 1.0418 1.0418 0.8763 0.3153
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38270.22279080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93558688
PAW double counting = 34680.48713185 -34011.06203496
entropy T*S EENTRO = 0.01454488
eigenvalues EBANDS = -2598.20608454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.44162126 eV
energy without entropy = -445.45616614 energy(sigma->0) = -445.44646956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.3575354E+00 (-0.7031725E-01)
number of electron 325.9999917 magnetization
augmentation part 9.1083364 magnetization
Broyden mixing:
rms(total) = 0.20129E+00 rms(broyden)= 0.20122E+00
rms(prec ) = 0.22560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0843
2.3996 1.2879 0.9111 0.9111 0.6698 0.3263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.88720645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48403899
PAW double counting = 34856.52648500 -34187.09135267
entropy T*S EENTRO = -0.02121122
eigenvalues EBANDS = -2589.70686494
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08408586 eV
energy without entropy = -445.06287464 energy(sigma->0) = -445.07701545
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.1626870E-01 (-0.1881805E-01)
number of electron 325.9999911 magnetization
augmentation part 9.1931709 magnetization
Broyden mixing:
rms(total) = 0.89428E-01 rms(broyden)= 0.87054E-01
rms(prec ) = 0.93904E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9977
2.3878 1.4508 0.8897 0.8897 0.3321 0.5168 0.5168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38277.65281531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42421795
PAW double counting = 34737.43059263 -34067.87325698
entropy T*S EENTRO = -0.05465172
eigenvalues EBANDS = -2590.95392914
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06781716 eV
energy without entropy = -445.01316544 energy(sigma->0) = -445.04959992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.6384880E-02 (-0.2979446E-02)
number of electron 325.9999913 magnetization
augmentation part 9.1792541 magnetization
Broyden mixing:
rms(total) = 0.59178E-01 rms(broyden)= 0.59123E-01
rms(prec ) = 0.63293E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
2.3878 2.0877 0.8819 0.8819 0.7270 0.7270 0.6802 0.3292
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38277.35487774
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.43053051
PAW double counting = 34679.87181184 -34010.30632728
entropy T*S EENTRO = -0.04295731
eigenvalues EBANDS = -2591.28440748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07420204 eV
energy without entropy = -445.03124473 energy(sigma->0) = -445.05988293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2264
total energy-change (2. order) :-0.3619537E-01 (-0.1404030E-01)
number of electron 325.9999906 magnetization
augmentation part 9.2744853 magnetization
Broyden mixing:
rms(total) = 0.25460E+00 rms(broyden)= 0.25333E+00
rms(prec ) = 0.28882E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1168
2.4623 2.4403 0.8967 0.8967 0.9736 0.9736 0.6203 0.3361 0.4512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.37404839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.47258323
PAW double counting = 34569.14274970 -33899.52359404
entropy T*S EENTRO = -0.07204233
eigenvalues EBANDS = -2590.36807101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.11039741 eV
energy without entropy = -445.03835508 energy(sigma->0) = -445.08638330
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.3629796E-01 (-0.2034721E-01)
number of electron 325.9999914 magnetization
augmentation part 9.1689006 magnetization
Broyden mixing:
rms(total) = 0.73007E-01 rms(broyden)= 0.68571E-01
rms(prec ) = 0.77862E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0987
2.7605 2.4628 1.0236 0.9152 0.9152 0.8072 0.7094 0.7094 0.3419 0.3419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.53995531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56816800
PAW double counting = 34537.80442706 -33868.19408028
entropy T*S EENTRO = -0.03321858
eigenvalues EBANDS = -2590.29146576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.07409945 eV
energy without entropy = -445.04088087 energy(sigma->0) = -445.06302659
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.8462616E-02 (-0.9186319E-03)
number of electron 325.9999913 magnetization
augmentation part 9.1766535 magnetization
Broyden mixing:
rms(total) = 0.54759E-01 rms(broyden)= 0.54663E-01
rms(prec ) = 0.61319E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0489
2.8913 2.5176 0.9126 0.9126 0.6946 0.6946 0.9033 0.8395 0.3432 0.4141
0.4141
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.90799451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57755979
PAW double counting = 34502.54389356 -33832.92714066
entropy T*S EENTRO = -0.03744450
eigenvalues EBANDS = -2589.94346116
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08256207 eV
energy without entropy = -445.04511757 energy(sigma->0) = -445.07008057
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) : 0.1183883E-02 (-0.2275601E-03)
number of electron 325.9999912 magnetization
augmentation part 9.1965177 magnetization
Broyden mixing:
rms(total) = 0.11735E-01 rms(broyden)= 0.11062E-01
rms(prec ) = 0.13034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0526
2.7804 2.5119 0.8703 0.8703 0.8789 0.8789 0.9693 0.8237 0.6734 0.6734
0.3501 0.3501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.74790402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56214245
PAW double counting = 34464.26232205 -33794.63239637
entropy T*S EENTRO = -0.04733625
eigenvalues EBANDS = -2590.09023146
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08137819 eV
energy without entropy = -445.03404193 energy(sigma->0) = -445.06559944
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1569929E-02 (-0.1962300E-03)
number of electron 325.9999912 magnetization
augmentation part 9.2024840 magnetization
Broyden mixing:
rms(total) = 0.14798E-01 rms(broyden)= 0.14665E-01
rms(prec ) = 0.17640E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0796
2.6811 2.5793 1.3575 0.9997 0.9997 0.8138 0.8138 0.9510 0.8817 0.6275
0.6275 0.3515 0.3515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.85208362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.56880346
PAW double counting = 34468.87650169 -33799.24878840
entropy T*S EENTRO = -0.04987436
eigenvalues EBANDS = -2589.98953231
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08294812 eV
energy without entropy = -445.03307376 energy(sigma->0) = -445.06632333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2702070E-02 (-0.1078725E-03)
number of electron 325.9999912 magnetization
augmentation part 9.2066254 magnetization
Broyden mixing:
rms(total) = 0.32643E-01 rms(broyden)= 0.32583E-01
rms(prec ) = 0.37096E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1067
2.5853 2.3346 2.3346 0.9241 0.9241 0.8829 0.8829 0.9897 0.9897 0.6755
0.6755 0.5914 0.3518 0.3518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.96653930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57897559
PAW double counting = 34470.58567611 -33800.96304964
entropy T*S EENTRO = -0.05281175
eigenvalues EBANDS = -2589.87992662
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08565019 eV
energy without entropy = -445.03283843 energy(sigma->0) = -445.06804627
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2416
total energy-change (2. order) :-0.4403890E-03 (-0.4981600E-04)
number of electron 325.9999912 magnetization
augmentation part 9.1974371 magnetization
Broyden mixing:
rms(total) = 0.71040E-02 rms(broyden)= 0.67412E-02
rms(prec ) = 0.77901E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1498
3.1839 2.4206 2.0882 1.0314 1.0314 1.1413 1.1413 0.8627 0.8627 0.7371
0.7371 0.6527 0.6527 0.3519 0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.84397696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58301372
PAW double counting = 34475.45520796 -33805.83575042
entropy T*S EENTRO = -0.04776094
eigenvalues EBANDS = -2590.00884935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08609057 eV
energy without entropy = -445.03832964 energy(sigma->0) = -445.07017026
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) :-0.1783405E-02 (-0.4764641E-04)
number of electron 325.9999912 magnetization
augmentation part 9.2003585 magnetization
Broyden mixing:
rms(total) = 0.11482E-01 rms(broyden)= 0.11478E-01
rms(prec ) = 0.13231E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
3.8406 2.5237 2.5237 1.1547 1.1547 1.0686 1.0686 0.8223 0.8223 0.9225
0.8305 0.7029 0.7029 0.5725 0.3519 0.3519
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.67557672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58306193
PAW double counting = 34469.22938804 -33799.60734051
entropy T*S EENTRO = -0.04915394
eigenvalues EBANDS = -2590.18027820
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08787398 eV
energy without entropy = -445.03872004 energy(sigma->0) = -445.07148933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.1022792E-02 (-0.1875227E-04)
number of electron 325.9999912 magnetization
augmentation part 9.2004234 magnetization
Broyden mixing:
rms(total) = 0.10839E-01 rms(broyden)= 0.10839E-01
rms(prec ) = 0.12335E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2502
4.4159 2.5037 2.5037 1.3766 1.3766 1.0416 1.0416 1.0701 0.8620 0.8620
0.8441 0.7157 0.7157 0.3519 0.3519 0.6101 0.6101
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.60676656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58753948
PAW double counting = 34472.45391524 -33802.83355397
entropy T*S EENTRO = -0.04896891
eigenvalues EBANDS = -2590.25308748
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08889677 eV
energy without entropy = -445.03992786 energy(sigma->0) = -445.07257380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.3325527E-03 (-0.8599399E-05)
number of electron 325.9999912 magnetization
augmentation part 9.1971356 magnetization
Broyden mixing:
rms(total) = 0.28416E-02 rms(broyden)= 0.27265E-02
rms(prec ) = 0.30501E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3405
5.6687 2.7335 2.5556 1.6369 1.0646 1.0646 1.1446 1.1446 1.0209 1.0209
0.8409 0.8409 0.7052 0.7052 0.3519 0.3519 0.6903 0.5870
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.54704854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59191799
PAW double counting = 34477.39535090 -33807.77599790
entropy T*S EENTRO = -0.04735818
eigenvalues EBANDS = -2590.31811901
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08922932 eV
energy without entropy = -445.04187114 energy(sigma->0) = -445.07344326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1744
total energy-change (2. order) :-0.3081956E-03 (-0.6893374E-05)
number of electron 325.9999912 magnetization
augmentation part 9.1956618 magnetization
Broyden mixing:
rms(total) = 0.13484E-02 rms(broyden)= 0.12773E-02
rms(prec ) = 0.14212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3585
6.3121 2.6725 2.5246 1.7106 1.1270 1.1270 1.1840 1.1840 1.0031 1.0031
0.8626 0.8626 0.3519 0.3519 0.7093 0.7093 0.8059 0.7244 0.5855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.43134127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59201336
PAW double counting = 34483.10191391 -33813.48334087
entropy T*S EENTRO = -0.04679270
eigenvalues EBANDS = -2590.43401537
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08953752 eV
energy without entropy = -445.04274482 energy(sigma->0) = -445.07393995
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.6283100E-04 (-0.2028288E-05)
number of electron 325.9999912 magnetization
augmentation part 9.1957582 magnetization
Broyden mixing:
rms(total) = 0.11907E-02 rms(broyden)= 0.11888E-02
rms(prec ) = 0.12858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
6.8092 2.7461 2.3859 2.3859 1.3233 1.3233 1.0608 1.0608 0.9743 0.9743
0.8611 0.8611 0.8452 0.8452 0.7002 0.7002 0.3519 0.3519 0.7041 0.5852
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.37419272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.59075323
PAW double counting = 34482.75668381 -33813.13788898
entropy T*S EENTRO = -0.04684748
eigenvalues EBANDS = -2590.49013364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08960035 eV
energy without entropy = -445.04275287 energy(sigma->0) = -445.07398452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.6617645E-04 (-0.5422261E-06)
number of electron 325.9999912 magnetization
augmentation part 9.1956515 magnetization
Broyden mixing:
rms(total) = 0.14337E-02 rms(broyden)= 0.14321E-02
rms(prec ) = 0.15952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4314
7.3536 3.1126 2.4352 2.0842 2.0842 1.0382 1.0382 1.1331 1.1331 0.9849
0.9849 0.8504 0.8504 0.3519 0.3519 0.7048 0.7048 0.7741 0.7741 0.7300
0.5845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.29157909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58919922
PAW double counting = 34482.79426428 -33813.17501895
entropy T*S EENTRO = -0.04673651
eigenvalues EBANDS = -2590.57182089
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08966653 eV
energy without entropy = -445.04293001 energy(sigma->0) = -445.07408769
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2937950E-04 (-0.4361840E-06)
number of electron 325.9999912 magnetization
augmentation part 9.1959109 magnetization
Broyden mixing:
rms(total) = 0.62577E-03 rms(broyden)= 0.62360E-03
rms(prec ) = 0.70312E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4250
7.4168 3.2234 2.3017 2.3017 1.6798 1.6798 1.0694 1.0694 1.0125 1.0125
0.8541 0.8541 0.9903 0.3519 0.3519 0.8660 0.8064 0.8064 0.7068 0.7068
0.7026 0.5851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.23820372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58810009
PAW double counting = 34482.52277271 -33812.90330680
entropy T*S EENTRO = -0.04686671
eigenvalues EBANDS = -2590.62421691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08969591 eV
energy without entropy = -445.04282920 energy(sigma->0) = -445.07407367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1475802E-04 (-0.2252122E-06)
number of electron 325.9999912 magnetization
augmentation part 9.1961341 magnetization
Broyden mixing:
rms(total) = 0.17778E-03 rms(broyden)= 0.16403E-03
rms(prec ) = 0.19067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
7.6119 3.2610 2.4464 2.4464 1.9153 1.9153 1.0569 1.0569 0.9822 0.9822
0.8556 0.8556 0.9924 0.9924 1.0391 0.3519 0.3519 0.7058 0.7058 0.8060
0.8060 0.5849 0.7174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.20523648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58747548
PAW double counting = 34482.04015182 -33812.42056719
entropy T*S EENTRO = -0.04698587
eigenvalues EBANDS = -2590.65657385
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08971066 eV
energy without entropy = -445.04272479 energy(sigma->0) = -445.07404871
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1378670E-04 (-0.1275190E-06)
number of electron 325.9999912 magnetization
augmentation part 9.1961987 magnetization
Broyden mixing:
rms(total) = 0.28909E-03 rms(broyden)= 0.28791E-03
rms(prec ) = 0.32067E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4668
7.7061 3.5743 2.4860 2.4107 1.9765 1.9765 1.0724 1.0724 1.0381 1.0381
0.8540 0.8540 1.0969 1.0969 0.3519 0.3519 0.9590 0.9590 0.7065 0.7065
0.8128 0.8128 0.5850 0.7048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.17235547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58720637
PAW double counting = 34481.52698398 -33811.90729846
entropy T*S EENTRO = -0.04701051
eigenvalues EBANDS = -2590.68927578
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08972445 eV
energy without entropy = -445.04271394 energy(sigma->0) = -445.07405428
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7836665E-05 (-0.5139730E-07)
number of electron 325.9999912 magnetization
augmentation part 9.1961987 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23581.73015121
-Hartree energ DENC = -38278.14591571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58698119
PAW double counting = 34481.33573761 -33811.71603902
entropy T*S EENTRO = -0.04700013
eigenvalues EBANDS = -2590.71552165
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08973229 eV
energy without entropy = -445.04273216 energy(sigma->0) = -445.07406558
--------------------------------------------------------------------------------------------------------
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 -89.7393 2 -89.7641 3 -89.7387 4 -89.7461 5 -89.8926
6 -89.8732 7 -89.6054 8 -90.0902 9 -89.6214 10 -90.0826
11 -90.7635 12 -89.7155 13 -89.7505 14 -89.7352 15 -89.8193
16 -89.8750 17 -89.9216 18 -89.7228 19 -90.0751 20 -89.7520
21 -90.0879 22 -89.7394 23 -89.7861 24 -89.7411 25 -89.7334
26 -89.9522 27 -89.8903 28 -89.5959 29 -90.0935 30 -89.6186
31 -90.0860 32 -89.7215 33 -89.7580 34 -89.7229 35 -89.7935
36 -89.8587 37 -90.0518 38 -89.7581 39 -90.0755 40 -89.7763
41 -90.0863 42 -90.6522 43 -76.3467 44 -76.6734 45 -76.8754
46 -76.8756 47 -76.6046 48 -76.3741 49 -76.8759 50 -76.8790
51 -76.4230 52 -76.6517 53 -76.8693 54 -76.8755 55 -76.6683
56 -76.6615 57 -76.8767 58 -76.8699 59 -39.9020 60 -40.1822
61 -40.2115 62 -39.7896 63 -40.2999 64 -40.2086 65 -40.1855
66 -40.2590 67 -39.8140 68 -40.1921 69 -40.2087 70 -39.8597
71 -40.2110 72 -40.1787 73 -37.9567 74 -69.1243 75 -80.8201
76 -80.3631 77 -80.6492 78 -80.6175 79 -78.0217 80 -79.5994
E-fermi : -0.7671 XC(G=0): -5.5324 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1399 2.00000
2 -24.8722 2.00000
3 -24.6387 2.00000
4 -24.2931 2.00000
5 -22.8673 2.00000
6 -22.3186 2.00000
7 -21.6137 2.00000
8 -21.5703 2.00000
9 -21.4758 2.00000
10 -21.0841 2.00000
11 -21.0825 2.00000
12 -21.0813 2.00000
13 -21.0760 2.00000
14 -20.8973 2.00000
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16 -20.7521 2.00000
17 -20.6781 2.00000
18 -20.6445 2.00000
19 -20.6320 2.00000
20 -20.5841 2.00000
21 -20.3294 2.00000
22 -20.2768 2.00000
23 -15.6669 2.00000
24 -12.2592 2.00000
25 -11.5838 2.00000
26 -11.2659 2.00000
27 -11.1862 2.00000
28 -10.9006 2.00000
29 -10.8147 2.00000
30 -10.6322 2.00000
31 -10.5299 2.00000
32 -10.4079 2.00000
33 -10.3185 2.00000
34 -10.2437 2.00000
35 -10.1967 2.00000
36 -10.1430 2.00000
37 -10.0899 2.00000
38 -9.9927 2.00000
39 -9.9440 2.00000
40 -9.9369 2.00000
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42 -9.5959 2.00000
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50 -8.7783 2.00000
51 -8.7548 2.00000
52 -8.6209 2.00000
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55 -8.2656 2.00000
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62 -7.5360 2.00000
63 -7.4969 2.00000
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66 -7.0085 2.00000
67 -6.9450 2.00000
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70 -6.8552 2.00000
71 -6.8126 2.00000
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78 -6.2240 2.00000
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81 -5.9024 2.00000
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85 -5.6389 2.00000
86 -5.6097 2.00000
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96 -4.9766 2.00000
97 -4.9045 2.00000
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100 -4.8334 2.00000
101 -4.7217 2.00000
102 -4.7122 2.00000
103 -4.6650 2.00000
104 -4.6172 2.00000
105 -4.6128 2.00000
106 -4.5556 2.00000
107 -4.5362 2.00000
108 -4.5204 2.00000
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110 -4.3940 2.00000
111 -4.3738 2.00000
112 -4.3470 2.00000
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114 -4.3074 2.00000
115 -4.2566 2.00000
116 -4.2282 2.00000
117 -4.1438 2.00000
118 -4.0577 2.00000
119 -4.0382 2.00000
120 -4.0027 2.00000
121 -3.9928 2.00000
122 -3.9522 2.00000
123 -3.8906 2.00000
124 -3.7934 2.00000
125 -3.7000 2.00000
126 -3.6276 2.00000
127 -3.6062 2.00000
128 -3.5924 2.00000
129 -3.5081 2.00000
130 -3.4816 2.00000
131 -3.4360 2.00000
132 -3.3900 2.00000
133 -3.3734 2.00000
134 -3.3391 2.00000
135 -3.3041 2.00000
136 -3.0884 2.00000
137 -3.0531 2.00000
138 -2.5420 2.00000
139 -2.5281 2.00000
140 -2.4888 2.00000
141 -2.3595 2.00000
142 -2.3055 2.00000
143 -2.2420 2.00000
144 -2.2333 2.00000
145 -2.2219 2.00000
146 -2.2173 2.00000
147 -2.1962 2.00000
148 -2.1504 2.00000
149 -2.1442 2.00000
150 -2.1277 2.00000
151 -2.1083 2.00000
152 -2.0690 2.00000
153 -1.9733 2.00000
154 -1.9241 2.00000
155 -1.8636 2.00000
156 -1.8480 2.00000
157 -1.7207 2.00000
158 -1.6549 2.00000
159 -1.5268 2.00000
160 -1.3432 2.00036
161 -1.0406 2.06578
162 -0.8535 1.66097
163 -0.7265 0.66434
164 -0.5362 -0.06924
165 0.4085 -0.00000
166 0.7373 -0.00000
167 0.7416 -0.00000
168 0.7989 -0.00000
169 0.8046 -0.00000
170 0.8081 -0.00000
171 0.9851 -0.00000
172 1.0086 -0.00000
173 1.0636 -0.00000
174 1.0886 -0.00000
175 1.1492 -0.00000
176 1.2953 -0.00000
177 1.3230 -0.00000
178 1.4703 -0.00000
179 1.6590 -0.00000
180 1.6966 -0.00000
181 1.8044 -0.00000
182 1.8168 -0.00000
183 2.1675 -0.00000
184 2.1781 -0.00000
185 2.2397 -0.00000
186 2.3254 -0.00000
187 2.3479 -0.00000
188 2.3785 -0.00000
189 2.4893 -0.00000
190 2.5267 -0.00000
191 2.5670 -0.00000
192 2.5803 -0.00000
193 2.6209 -0.00000
194 2.6528 -0.00000
195 2.6915 -0.00000
196 2.9025 -0.00000
197 2.9122 -0.00000
198 2.9696 -0.00000
199 3.0903 -0.00000
200 3.2039 -0.00000
201 3.2653 -0.00000
202 3.2845 -0.00000
203 3.3018 -0.00000
204 3.3197 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1380 2.00000
2 -24.8729 2.00000
3 -24.6385 2.00000
4 -24.2923 2.00000
5 -22.8666 2.00000
6 -22.3176 2.00000
7 -21.4574 2.00000
8 -21.4545 2.00000
9 -21.4239 2.00000
10 -21.4214 2.00000
11 -21.3199 2.00000
12 -21.2815 2.00000
13 -20.7651 2.00000
14 -20.7624 2.00000
15 -20.7451 2.00000
16 -20.7260 2.00000
17 -20.7225 2.00000
18 -20.6900 2.00000
19 -20.6305 2.00000
20 -20.4947 2.00000
21 -20.4604 2.00000
22 -20.2869 2.00000
23 -15.6657 2.00000
24 -11.7316 2.00000
25 -11.7250 2.00000
26 -11.1106 2.00000
27 -11.1029 2.00000
28 -10.8883 2.00000
29 -10.8515 2.00000
30 -10.7257 2.00000
31 -10.7197 2.00000
32 -10.6630 2.00000
33 -10.5904 2.00000
34 -10.4517 2.00000
35 -10.4312 2.00000
36 -10.2638 2.00000
37 -10.2068 2.00000
38 -10.1883 2.00000
39 -10.1796 2.00000
40 -9.6926 2.00000
41 -9.6551 2.00000
42 -9.5995 2.00000
43 -9.4883 2.00000
44 -9.4719 2.00000
45 -9.3713 2.00000
46 -9.3006 2.00000
47 -9.2914 2.00000
48 -9.2888 2.00000
49 -9.2453 2.00000
50 -8.6549 2.00000
51 -8.5762 2.00000
52 -8.5662 2.00000
53 -8.3575 2.00000
54 -8.3499 2.00000
55 -8.2808 2.00000
56 -8.1809 2.00000
57 -7.9973 2.00000
58 -7.8237 2.00000
59 -7.6818 2.00000
60 -7.4442 2.00000
61 -7.4349 2.00000
62 -7.3737 2.00000
63 -7.3271 2.00000
64 -7.2699 2.00000
65 -7.1719 2.00000
66 -7.1563 2.00000
67 -6.8870 2.00000
68 -6.8296 2.00000
69 -6.7735 2.00000
70 -6.7247 2.00000
71 -6.5572 2.00000
72 -6.5398 2.00000
73 -6.3658 2.00000
74 -6.2853 2.00000
75 -6.2603 2.00000
76 -6.0069 2.00000
77 -5.9362 2.00000
78 -5.8759 2.00000
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80 -5.8157 2.00000
81 -5.7773 2.00000
82 -5.7189 2.00000
83 -5.6894 2.00000
84 -5.5851 2.00000
85 -5.5564 2.00000
86 -5.5250 2.00000
87 -5.4018 2.00000
88 -5.3698 2.00000
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90 -5.3091 2.00000
91 -5.2722 2.00000
92 -5.2614 2.00000
93 -5.2555 2.00000
94 -5.1590 2.00000
95 -5.1205 2.00000
96 -5.0730 2.00000
97 -5.0212 2.00000
98 -4.9632 2.00000
99 -4.9056 2.00000
100 -4.8977 2.00000
101 -4.8516 2.00000
102 -4.8248 2.00000
103 -4.8093 2.00000
104 -4.8036 2.00000
105 -4.7698 2.00000
106 -4.6691 2.00000
107 -4.5969 2.00000
108 -4.5217 2.00000
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110 -4.4527 2.00000
111 -4.4201 2.00000
112 -4.3989 2.00000
113 -4.3711 2.00000
114 -4.2884 2.00000
115 -4.2755 2.00000
116 -4.2506 2.00000
117 -4.2009 2.00000
118 -4.1683 2.00000
119 -4.1166 2.00000
120 -4.0792 2.00000
121 -4.0095 2.00000
122 -3.9426 2.00000
123 -3.9079 2.00000
124 -3.8477 2.00000
125 -3.8125 2.00000
126 -3.7755 2.00000
127 -3.7558 2.00000
128 -3.7088 2.00000
129 -3.6880 2.00000
130 -3.5648 2.00000
131 -3.5461 2.00000
132 -3.4660 2.00000
133 -3.3220 2.00000
134 -3.2574 2.00000
135 -3.2490 2.00000
136 -3.2210 2.00000
137 -3.1624 2.00000
138 -3.1340 2.00000
139 -2.9992 2.00000
140 -2.9732 2.00000
141 -2.9629 2.00000
142 -2.9147 2.00000
143 -2.8089 2.00000
144 -2.7958 2.00000
145 -2.5551 2.00000
146 -2.4990 2.00000
147 -2.3259 2.00000
148 -2.2354 2.00000
149 -2.2309 2.00000
150 -2.2268 2.00000
151 -2.1542 2.00000
152 -2.1177 2.00000
153 -2.1029 2.00000
154 -2.0526 2.00000
155 -2.0272 2.00000
156 -1.9366 2.00000
157 -1.9276 2.00000
158 -1.8072 2.00000
159 -1.7805 2.00000
160 -1.7432 2.00000
161 -1.7253 2.00000
162 -1.5980 2.00000
163 -1.5896 2.00000
164 -0.7300 0.69209
165 0.4767 -0.00000
166 0.4963 -0.00000
167 0.9487 -0.00000
168 0.9599 -0.00000
169 1.6192 -0.00000
170 1.6655 -0.00000
171 1.7195 -0.00000
172 1.7203 -0.00000
173 1.7330 -0.00000
174 1.7666 -0.00000
175 1.8896 -0.00000
176 1.8922 -0.00000
177 2.0815 -0.00000
178 2.1020 -0.00000
179 2.2923 -0.00000
180 2.3139 -0.00000
181 2.3470 -0.00000
182 2.3609 -0.00000
183 2.4696 -0.00000
184 2.4718 -0.00000
185 2.4803 -0.00000
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190 2.7074 -0.00000
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199 3.5895 -0.00000
200 3.6084 -0.00000
201 3.6253 -0.00000
202 3.6365 -0.00000
203 3.7090 -0.00000
204 3.7834 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1393 2.00000
2 -24.8717 2.00000
3 -24.6383 2.00000
4 -24.2928 2.00000
5 -22.8668 2.00000
6 -22.3181 2.00000
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11 -21.0826 2.00000
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106 -4.5975 2.00000
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130 -3.3333 2.00000
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138 -2.8419 2.00000
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148 -2.1487 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 29743.77961-35440.95648 29278.84121 129.98455 7.47697 45.40005
Hartree 34166.63551-29096.69072 33208.11596 55.57533 16.22936 34.49229
E(xc) -1327.88913 -1329.24825 -1327.11147 0.33236 -0.09470 -0.10754
Local -68173.50976 60270.67502-66704.52770 -182.44905 -30.08109 -86.43482
n-local 892.66403 904.80564 909.56605 -0.24832 -0.11501 2.68788
augment -22.66198 -20.06445 -24.84286 -0.52718 0.19964 1.29543
Kinetic 4569.30515 4546.59942 4496.56072 -4.64181 5.51074 2.47941
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.1199230 -20.3231756 -18.8414418 -1.9741070 -0.8740985 -0.1873035
in kB -5.4236526 -15.4813252 -14.3526038 -1.5037902 -0.6658508 -0.1426798
external PRESSURE = -11.7525272 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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-.412E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.528E+01 0.804E+00 -.467E+01 -.363E-04 0.247E-03 -.472E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.858E+00 0.470E+01 -.446E-04 0.138E-03 0.346E-04
0.408E+02 -.845E+02 -.285E+02 -.459E+02 0.855E+02 0.329E+02 0.508E+01 -.104E+01 -.441E+01 0.124E-03 -.373E-03 -.132E-03
0.274E+02 -.110E+03 0.236E+02 -.302E+02 0.115E+03 -.301E+02 0.256E+01 -.533E+01 0.607E+01 -.222E-03 -.299E-03 -.124E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.862E+00 -.470E+01 -.474E-04 0.143E-03 -.102E-04
-.413E+02 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.348E+02 -.528E+01 0.884E+00 0.464E+01 -.864E-04 0.249E-03 0.703E-04
-.328E+02 -.117E+03 0.246E+02 0.382E+02 0.124E+03 -.250E+02 -.531E+01 -.616E+01 0.340E+00 0.856E-04 -.399E-03 -.497E-04
0.364E+02 -.821E+02 0.307E+02 -.415E+02 0.829E+02 -.351E+02 0.509E+01 -.863E+00 0.447E+01 -.112E-03 -.364E-03 -.138E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.825E+00 -.469E+01 -.501E-04 0.244E-03 -.588E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.869E+00 0.470E+01 -.512E-04 0.137E-03 0.364E-04
0.349E+02 -.841E+02 -.337E+02 -.399E+02 0.851E+02 0.383E+02 0.504E+01 -.948E+00 -.453E+01 0.468E-04 -.373E-03 -.836E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.846E+00 -.470E+01 -.511E-04 0.139E-03 -.138E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.837E+00 0.465E+01 -.885E-04 0.249E-03 0.690E-04
0.317E+01 -.573E+02 0.229E+01 -.290E+01 0.505E+02 -.301E+01 -.315E+00 0.695E+01 0.926E+00 -.123E-03 0.834E-03 0.143E-03
0.506E+02 -.539E+03 -.892E+02 -.566E+02 0.552E+03 0.933E+02 0.598E+01 -.125E+02 -.409E+01 -.106E-02 -.125E-02 0.109E-02
-.206E+03 -.797E+03 -.778E+02 0.249E+03 0.813E+03 0.694E+02 -.441E+02 -.162E+02 0.842E+01 0.163E-02 -.198E-02 0.121E-02
0.867E+02 -.797E+03 0.349E+03 -.963E+02 0.811E+03 -.393E+03 0.953E+01 -.133E+02 0.443E+02 -.133E-02 -.210E-02 -.125E-02
0.483E+02 -.798E+03 -.328E+03 -.619E+02 0.815E+03 0.371E+03 0.138E+02 -.171E+02 -.428E+02 0.790E-03 -.194E-02 0.198E-02
0.180E+03 -.750E+03 -.970E+01 -.211E+03 0.760E+03 0.210E+02 0.309E+02 -.923E+01 -.117E+02 -.162E-02 -.239E-02 -.696E-03
0.270E+02 -.845E+03 -.467E+02 -.291E+02 0.892E+03 0.528E+02 0.205E+01 -.471E+02 -.619E+01 -.310E-03 0.263E-02 0.449E-03
-.213E+03 -.800E+03 0.260E+03 0.230E+03 0.809E+03 -.268E+03 -.176E+02 -.104E+02 0.793E+01 0.167E-02 -.102E-02 -.439E-02
-----------------------------------------------------------------------------------------------
-.892E+02 0.527E+02 0.395E+02 -.568E-13 -.159E-11 0.284E-12 0.892E+02 -.526E+02 -.394E+02 -.169E-02 -.368E-01 -.180E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50676 7.79217 0.68009 0.000463 0.002149 -0.009446
6.51134 9.75694 4.81776 -0.005430 -0.000045 -0.016082
0.75881 7.78576 2.08667 0.000822 -0.003706 0.010975
0.75908 9.71205 3.44091 -0.000594 0.001402 0.010819
6.58174 13.73373 4.74386 -0.089055 -0.124480 -0.018731
0.78836 13.61552 3.31685 0.062751 0.037929 0.061167
6.49317 11.62473 0.71884 0.046400 -0.030080 -0.024409
6.47881 5.81886 4.79166 0.002222 0.003010 -0.004305
0.76099 11.61405 2.08248 0.009781 0.010910 0.025101
0.72987 5.79984 3.40098 0.003558 0.005280 0.001989
2.58586 16.74054 5.63851 0.162264 -0.435652 0.037521
6.51079 7.80094 6.12217 -0.002365 -0.003309 -0.004026
6.50858 9.73554 10.17856 0.005354 -0.014262 -0.007372
0.76093 7.82744 7.52464 0.002596 -0.013279 0.004077
0.76750 9.81264 8.80806 -0.003299 -0.005934 0.037109
6.51712 13.60537 10.29141 0.092681 -0.009076 0.027569
0.77538 13.73278 8.92556 0.003498 -0.293570 0.009019
6.52067 11.75738 6.07789 0.002426 0.009874 -0.018135
6.47912 5.79970 10.21499 0.000314 0.007624 -0.002186
0.76838 11.78685 7.48385 0.006118 0.203441 0.132803
0.73264 5.82779 8.83152 0.001888 0.000794 0.004103
2.67535 7.79224 0.68136 0.001571 -0.001265 -0.011262
2.67998 9.74507 4.80706 0.003795 0.058207 -0.001948
4.59157 7.79716 2.08616 0.001147 -0.008063 0.016472
4.60003 9.72346 3.44483 -0.002720 -0.040968 0.022674
2.69875 13.69185 4.70206 0.142614 0.303183 0.123981
4.65178 13.68402 3.36871 -0.052729 0.010332 0.019396
2.70534 11.62191 0.73860 -0.027871 -0.013781 -0.026454
2.64559 5.81125 4.78975 -0.000030 0.013271 -0.001577
4.60990 11.66092 2.14476 0.013968 -0.051382 -0.071002
4.56271 5.80916 3.40271 0.000033 0.011430 -0.003759
2.67259 7.79357 6.12089 0.005603 0.009644 -0.012438
2.68697 9.73773 10.18465 -0.007089 0.003164 -0.004109
4.59130 7.81100 7.51448 0.000606 0.001246 0.019971
4.59718 9.78881 8.80078 0.003949 -0.006660 0.007764
2.69717 13.60005 10.31269 -0.118611 -0.039678 0.033185
4.59758 13.67951 8.92099 -0.043377 0.003717 -0.092977
2.69015 11.73613 6.08961 -0.024517 0.190557 -0.053656
2.64830 5.79973 10.21635 -0.000059 0.006662 -0.001618
4.60670 11.77110 7.49155 0.000802 -0.032269 0.045141
4.56316 5.81851 8.82992 0.001238 0.001757 -0.004052
4.61043 16.71840 8.07437 -0.218127 0.110092 -0.098065
2.70566 15.06946 5.62014 0.141971 0.244621 -0.187444
0.86146 14.93174 2.27542 0.029588 -0.001830 0.013342
2.56291 4.50823 5.85856 0.004896 -0.000082 0.006861
0.64481 4.48971 2.34063 0.004376 -0.005578 -0.005858
2.78389 14.92217 0.50307 0.065847 0.007890 0.000499
0.90891 15.25829 8.40612 0.398215 -0.077684 0.396844
2.56217 4.49440 0.44496 0.003714 -0.004414 0.003248
0.64779 4.54467 7.73912 0.003519 -0.004724 -0.006209
6.61558 15.00778 5.79119 -0.088247 -0.160889 0.040963
4.71030 14.96981 2.28898 0.058180 -0.020254 0.035780
6.39274 4.51819 5.86294 0.004703 -0.008462 0.006091
4.47957 4.50087 2.33992 0.004397 -0.003771 -0.004795
6.60653 14.93852 0.47292 -0.018148 -0.003359 -0.001126
4.55501 15.08041 8.05232 0.179761 0.156972 0.150657
6.39434 4.49447 0.44357 0.004762 -0.003007 0.002862
4.47779 4.53080 7.74307 0.004816 -0.009361 -0.004789
0.09924 15.04061 1.62521 -0.054468 -0.001816 -0.039396
7.15288 4.43629 6.51562 -0.000686 -0.000203 -0.001523
1.40362 4.40107 1.68888 -0.001425 -0.000722 0.000367
2.01621 15.03854 1.15085 -0.006598 0.005586 0.002265
0.60223 15.84123 7.69930 -0.217120 0.179384 -0.427663
7.15289 4.40506 1.09575 -0.001448 -0.002557 -0.001859
1.41040 4.45117 7.09079 -0.002145 -0.001459 0.000385
7.27024 15.73117 5.72693 0.049333 0.220273 -0.118073
3.94385 15.06056 1.63564 -0.046514 -0.005951 0.032053
3.32184 4.42386 6.51186 0.001645 0.002203 -0.002247
5.23799 4.41059 1.68780 -0.001395 0.000957 0.001261
5.85054 15.04219 1.13470 -0.047325 0.047105 0.033188
3.32118 4.40726 1.09672 -0.002387 -0.001083 -0.000415
5.23912 4.44390 7.09221 -0.000840 -0.003417 0.000831
3.37679 18.99543 7.04352 -0.047680 0.222162 0.200885
3.45312 17.37249 6.98633 -0.034454 0.166845 0.001453
6.11304 17.20336 7.80179 -0.438064 -0.133666 0.086535
2.23398 17.16795 4.13196 -0.085103 0.156593 0.183568
4.17521 17.24170 9.52342 0.218367 -0.166374 -0.117185
1.00335 16.87825 6.25155 0.604227 0.042482 -0.353706
3.33296 19.96144 7.16881 -0.013698 0.108139 -0.044636
4.40151 17.56068 5.26267 -0.657162 -0.818769 -0.046240
-----------------------------------------------------------------------------------
total drift: 0.046342 0.011496 0.084596
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.0897322879 eV
energy without entropy= -445.0427321611 energy(sigma->0) = -445.07406558
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.928 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.933 0.062 1.718
5 0.704 0.923 0.166 1.794
6 0.710 0.928 0.153 1.791
7 0.726 0.940 0.059 1.726
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.060 1.724
10 0.706 0.916 0.148 1.771
11 0.601 0.875 0.432 1.908
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.919 0.060 1.702
16 0.713 0.925 0.152 1.790
17 0.704 0.914 0.183 1.801
18 0.726 0.920 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.726 0.912 0.054 1.693
21 0.706 0.915 0.148 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.724 0.925 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.704 0.910 0.164 1.778
27 0.711 0.918 0.152 1.780
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.727 0.937 0.059 1.722
31 0.706 0.916 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.713
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.712 0.924 0.153 1.789
37 0.706 0.915 0.167 1.787
38 0.725 0.918 0.055 1.698
39 0.706 0.917 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.915 0.149 1.770
42 0.623 0.942 0.476 2.042
43 1.237 2.954 0.005 4.196
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.193
48 1.235 2.978 0.008 4.222
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.947 0.010 4.200
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.238 2.966 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.144
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.146 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 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.007 0.000 0.141
74 1.022 2.037 0.007 3.067
75 1.475 3.744 0.006 5.225
76 1.475 3.747 0.006 5.228
77 1.475 3.744 0.006 5.225
78 1.471 3.743 0.004 5.218
79 1.471 3.746 0.007 5.224
80 1.492 3.625 0.002 5.119
--------------------------------------------------
tot 61.81 110.27 4.97 177.05
total amount of memory used by VASP MPI-rank0 810218. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9203. 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): 824.480
User time (sec): 822.560
System time (sec): 1.920
Elapsed time (sec): 824.570
Maximum memory used (kb): 1579660.
Average memory used (kb): N/A
Minor page faults: 178900
Major page faults: 0
Voluntary context switches: 9043