iterations/neb0_image07_iter55_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 20:30:43
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 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.099 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.857 0.541 0.437- 51 1.66 6 2.36 27 2.37 18 2.38
6 0.104 0.538 0.308- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.851 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.194- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.343 0.661 0.517- 76 1.61 43 1.66 78 1.66 74 1.75 80 1.85
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.812- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.850 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.103 0.543 0.826- 48 1.65 36 2.34 16 2.35 20 2.40
18 0.851 0.464 0.563- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.467 0.693- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 4 2.36 32 2.36 25 2.36 38 2.37
24 0.599 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.357 0.542 0.433- 43 1.64 27 2.35 6 2.37 38 2.39
27 0.609 0.539 0.308- 52 1.68 26 2.35 30 2.36 5 2.37
28 0.352 0.458 0.068- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.230 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.603 0.459 0.194- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 34 2.36 33 2.36 13 2.36 40 2.37
36 0.350 0.536 0.952- 47 1.68 28 2.34 17 2.34 37 2.35
37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.350 0.465 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.465 0.692- 35 2.37 38 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 0.597 0.660 0.745- 77 1.60 75 1.60 56 1.63 74 1.73
43 0.368 0.596 0.515- 26 1.64 11 1.66
44 0.111 0.590 0.210- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.365 0.589 0.047- 62 1.01 36 1.68
48 0.141 0.602 0.770- 63 0.99 17 1.65
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 0.592 0.534- 66 0.98 5 1.66
52 0.615 0.591 0.212- 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 0.861 0.590 0.044- 70 1.01 16 1.68
56 0.598 0.595 0.745- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.011 0.593 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 0.264 0.594 0.106- 47 1.01
63 0.059 0.621 0.716- 48 0.99
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.940 0.622 0.519- 51 0.98
67 0.514 0.594 0.153- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.762 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 0.434 0.754 0.659- 79 0.96
74 0.446 0.688 0.647- 42 1.73 11 1.75
75 0.792 0.679 0.716- 42 1.60
76 0.298 0.680 0.379- 11 1.61
77 0.547 0.680 0.879- 42 1.60
78 0.139 0.667 0.567- 11 1.66
79 0.432 0.792 0.663- 73 0.96
80 0.565 0.688 0.491- 11 1.85
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)
0.849143270 0.307523280 0.063013760
0.849740400 0.385209890 0.444721210
0.099179960 0.307357680 0.192879440
0.099447270 0.383513750 0.317910990
0.857449300 0.541050900 0.437414510
0.104266040 0.538201480 0.307844980
0.850943860 0.458844210 0.065530640
0.845379640 0.229666760 0.442178560
0.100470960 0.458948420 0.194019010
0.095246590 0.228915830 0.313928770
0.343097390 0.661124270 0.517157180
0.849421150 0.307918830 0.564892780
0.849993530 0.384110290 0.939058410
0.099514770 0.308991280 0.694121270
0.100227020 0.387551210 0.812169590
0.850165120 0.537560980 0.949039410
0.102717510 0.542564570 0.826265680
0.851056420 0.463958340 0.562506580
0.845397250 0.228912760 0.942613500
0.100213900 0.466773450 0.692862530
0.095614360 0.230003220 0.814919020
0.349028230 0.307522210 0.062932190
0.349185580 0.386276370 0.444949300
0.598952500 0.307655490 0.192861300
0.599584500 0.383817630 0.318307670
0.357299860 0.541564010 0.432797320
0.608620720 0.538785630 0.308221210
0.351602220 0.458386170 0.067810230
0.345300040 0.229686110 0.441983600
0.602648110 0.459373430 0.194471650
0.595375220 0.229198160 0.313991060
0.348929030 0.308342430 0.564226370
0.349858040 0.384186260 0.939713660
0.598895030 0.308268320 0.693578390
0.599507630 0.386270050 0.812402180
0.350146380 0.536383730 0.952403170
0.597964560 0.539444640 0.824619130
0.349772440 0.465280490 0.562516560
0.345546540 0.228894090 0.942751060
0.600065820 0.464543670 0.691760800
0.595369150 0.229587380 0.814696730
0.597206810 0.659699300 0.744830520
0.368030280 0.595895300 0.515382210
0.111323850 0.589743150 0.210433390
0.334577180 0.178247450 0.540734750
0.084231170 0.177172650 0.216046400
0.364662560 0.588749320 0.047110710
0.141148580 0.602132630 0.770234200
0.334331330 0.177304750 0.041009440
0.084524050 0.179254730 0.714261170
0.862531920 0.591961050 0.533553190
0.614912460 0.590892360 0.212303350
0.834294800 0.178268540 0.541005080
0.584531670 0.177526900 0.215912000
0.860909500 0.589843920 0.044470220
0.597681710 0.595249340 0.745273130
0.834439060 0.177318250 0.040861990
0.584486520 0.178669710 0.714570790
0.011497640 0.593243360 0.150157440
0.933425890 0.175121970 0.601291970
0.183128420 0.173722070 0.155791190
0.263690250 0.593957970 0.105589450
0.059165660 0.621088060 0.715957770
0.933359050 0.173837920 0.101085010
0.183940450 0.175650250 0.654337000
0.940012140 0.622279280 0.518714880
0.513608370 0.594173870 0.152868140
0.433666090 0.174776290 0.600917720
0.683458960 0.174064150 0.155683990
0.761520740 0.594326890 0.104874440
0.433270280 0.173911950 0.101245270
0.683736650 0.175307990 0.654419650
0.433994580 0.754096860 0.659006440
0.446205900 0.688002580 0.647001430
0.791872360 0.679016870 0.716315450
0.298322960 0.680139230 0.378788100
0.546938750 0.680343380 0.879313430
0.138759440 0.667296050 0.567213590
0.431628540 0.792005000 0.663045380
0.564678820 0.687975350 0.490599630
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)
0.84914327 0.30752328 0.06301376
0.84974040 0.38520989 0.44472121
0.09917996 0.30735768 0.19287944
0.09944727 0.38351375 0.31791099
0.85744930 0.54105090 0.43741451
0.10426604 0.53820148 0.30784498
0.85094386 0.45884421 0.06553064
0.84537964 0.22966676 0.44217856
0.10047096 0.45894842 0.19401901
0.09524659 0.22891583 0.31392877
0.34309739 0.66112427 0.51715718
0.84942115 0.30791883 0.56489278
0.84999353 0.38411029 0.93905841
0.09951477 0.30899128 0.69412127
0.10022702 0.38755121 0.81216959
0.85016512 0.53756098 0.94903941
0.10271751 0.54256457 0.82626568
0.85105642 0.46395834 0.56250658
0.84539725 0.22891276 0.94261350
0.10021390 0.46677345 0.69286253
0.09561436 0.23000322 0.81491902
0.34902823 0.30752221 0.06293219
0.34918558 0.38627637 0.44494930
0.59895250 0.30765549 0.19286130
0.59958450 0.38381763 0.31830767
0.35729986 0.54156401 0.43279732
0.60862072 0.53878563 0.30822121
0.35160222 0.45838617 0.06781023
0.34530004 0.22968611 0.44198360
0.60264811 0.45937343 0.19447165
0.59537522 0.22919816 0.31399106
0.34892903 0.30834243 0.56422637
0.34985804 0.38418626 0.93971366
0.59889503 0.30826832 0.69357839
0.59950763 0.38627005 0.81240218
0.35014638 0.53638373 0.95240317
0.59796456 0.53944464 0.82461913
0.34977244 0.46528049 0.56251656
0.34554654 0.22889409 0.94275106
0.60006582 0.46454367 0.69176080
0.59536915 0.22958738 0.81469673
0.59720681 0.65969930 0.74483052
0.36803028 0.59589530 0.51538221
0.11132385 0.58974315 0.21043339
0.33457718 0.17824745 0.54073475
0.08423117 0.17717265 0.21604640
0.36466256 0.58874932 0.04711071
0.14114858 0.60213263 0.77023420
0.33433133 0.17730475 0.04100944
0.08452405 0.17925473 0.71426117
0.86253192 0.59196105 0.53355319
0.61491246 0.59089236 0.21230335
0.83429480 0.17826854 0.54100508
0.58453167 0.17752690 0.21591200
0.86090950 0.58984392 0.04447022
0.59768171 0.59524934 0.74527313
0.83443906 0.17731825 0.04086199
0.58448652 0.17866971 0.71457079
0.01149764 0.59324336 0.15015744
0.93342589 0.17512197 0.60129197
0.18312842 0.17372207 0.15579119
0.26369025 0.59395797 0.10558945
0.05916566 0.62108806 0.71595777
0.93335905 0.17383792 0.10108501
0.18394045 0.17565025 0.65433700
0.94001214 0.62227928 0.51871488
0.51360837 0.59417387 0.15286814
0.43366609 0.17477629 0.60091772
0.68345896 0.17406415 0.15568399
0.76152074 0.59432689 0.10487444
0.43327028 0.17391195 0.10124527
0.68373665 0.17530799 0.65441965
0.43399458 0.75409686 0.65900644
0.44620590 0.68800258 0.64700143
0.79187236 0.67901687 0.71631545
0.29832296 0.68013923 0.37878810
0.54693875 0.68034338 0.87931343
0.13875944 0.66729605 0.56721359
0.43162854 0.79200500 0.66304538
0.56467882 0.68797535 0.49059963
position of ions in cartesian coordinates (Angst):
6.50706979 7.78839609 0.68289650
6.51164566 9.75590272 4.81955938
0.76002595 7.78420208 2.09028464
0.76207437 9.71294594 3.44528406
6.57071973 13.70276330 4.74037477
0.79900109 13.63059832 3.33619609
6.52086789 11.62078023 0.71017258
6.47822872 5.81658630 4.79200402
0.76991901 11.62341947 2.10263446
0.72988414 5.79756809 3.40212770
2.62918961 16.74376549 5.60456682
6.50919921 7.79841387 6.12188993
6.51358542 9.72805403 10.17682014
0.76259163 7.82557496 7.52237267
0.76804968 9.81519945 8.80169301
6.51490033 13.61437689 10.28498684
0.78713455 13.74109881 8.95445600
6.52173045 11.75030171 6.09603006
6.47836367 5.79749034 10.21534758
0.76794914 11.82159775 7.50873138
0.73270240 5.82510755 8.83148930
2.67463823 7.78836899 0.68201251
2.67584402 9.78291260 4.82203125
4.58983290 7.79174447 2.09008805
4.59467598 9.72064206 3.44958298
2.73802456 13.71575843 4.69033708
4.66392144 13.64539262 3.34027339
2.69436297 11.60917982 0.73487709
2.64606874 5.81707636 4.78989119
4.61815273 11.63418336 2.10753983
4.56241985 5.80471844 3.40280275
2.67387805 7.80914205 6.11466787
2.68099715 9.72997806 10.18392126
4.58939250 7.80726513 7.51648934
4.59408692 9.78275254 8.80421365
2.68320672 13.58456162 10.32144078
4.58226222 13.66208284 8.93661191
2.68034118 11.78378675 6.09613822
2.64795769 5.79701750 10.21683835
4.59836439 11.76512590 7.49679165
4.56237333 5.81457590 8.82908028
4.57645551 16.70767641 8.07192200
2.82025284 15.09176355 5.58533101
0.85308579 14.93595297 2.28052136
2.56389839 4.51433057 5.86008308
0.64547188 4.48710997 2.34135101
2.79444566 14.91078303 0.51055101
1.08163568 15.24973141 8.34722829
2.56201441 4.49045556 0.44442996
0.64771625 4.53984114 7.74063401
6.60966836 14.99212394 5.78225464
4.71213567 14.96505809 2.30078660
6.39328448 4.51486470 5.86301271
4.47932464 4.49608177 2.33989448
6.59723559 14.93850509 0.48193534
4.58009471 15.07540383 8.07671868
6.39438996 4.49079746 0.44283201
4.47897865 4.52502481 7.74398944
0.08810757 15.02459998 1.62729522
7.15293594 4.43517404 6.51635741
1.40333140 4.39971989 1.68834963
2.02068475 15.04269834 1.14430032
0.45339237 15.72980043 7.75902050
7.15242374 4.40265393 1.09548454
1.40955406 4.44855336 7.09122020
7.20340703 15.75996950 5.62144802
3.93583230 15.04816627 1.65667178
3.32322661 4.42641928 6.51230157
5.23741436 4.40838348 1.68718788
5.83560958 15.05204168 1.13655157
3.32019348 4.40452883 1.09722131
5.23954232 4.43988522 7.09211590
3.32574387 19.09840790 7.14182413
3.41932043 17.42449094 7.01172272
6.06819708 17.19691705 7.76289677
2.28607867 17.22534217 4.10502512
4.19124634 17.23051251 9.52934826
1.06332746 16.90007322 6.14704115
3.30761266 20.05847703 7.18559517
4.32719027 17.42380131 5.31675575
--------------------------------------------------------------------------------------------------------
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 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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 4215 (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) : 0.2101100E+04 (-0.1160200E+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 = 23571.46356832
-Hartree energ DENC = -37749.37575373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04331118
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01716436
eigenvalues EBANDS = -531.13591525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2101.09972776 eV
energy without entropy = 2101.08256340 energy(sigma->0) = 2101.09400631
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2238970E+04 (-0.2146283E+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 = 23571.46356832
-Hartree energ DENC = -37749.37575373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04331118
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.02226011
eigenvalues EBANDS = -2770.11141894
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.87068018 eV
energy without entropy = -137.89294029 energy(sigma->0) = -137.87810021
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3261338E+03 (-0.3211902E+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 = 23571.46356832
-Hartree energ DENC = -37749.37575373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04331118
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02943349
eigenvalues EBANDS = -3096.19352076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.00447559 eV
energy without entropy = -463.97504211 energy(sigma->0) = -463.99466443
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1329511E+02 (-0.1324766E+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 = 23571.46356832
-Hartree energ DENC = -37749.37575373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04331118
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02931128
eigenvalues EBANDS = -3109.48875625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.29958889 eV
energy without entropy = -477.27027760 energy(sigma->0) = -477.28981846
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4539365E+00 (-0.4536976E+00)
number of electron 325.9999935 magnetization
augmentation part 12.2224910 magnetization
Broyden mixing:
rms(total) = 0.42771E+01 rms(broyden)= 0.42737E+01
rms(prec ) = 0.44729E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -37749.37575373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.04331118
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02935780
eigenvalues EBANDS = -3109.94264628
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.75352543 eV
energy without entropy = -477.72416763 energy(sigma->0) = -477.74373950
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2910782E+02 (-0.1476288E+02)
number of electron 325.9999917 magnetization
augmentation part 9.3645545 magnetization
Broyden mixing:
rms(total) = 0.27106E+01 rms(broyden)= 0.27084E+01
rms(prec ) = 0.27668E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8969
0.8969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38158.09305102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48551028
PAW double counting = 19874.27177442 -19205.36648985
entropy T*S EENTRO = 0.02973104
eigenvalues EBANDS = -2692.31862741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.64571002 eV
energy without entropy = -448.67544106 energy(sigma->0) = -448.65562036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.2756477E+01 (-0.2624047E+01)
number of electron 325.9999925 magnetization
augmentation part 8.8525313 magnetization
Broyden mixing:
rms(total) = 0.12581E+01 rms(broyden)= 0.12578E+01
rms(prec ) = 0.12860E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0906
1.0906 1.0906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38200.93682269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.26142086
PAW double counting = 26738.78835840 -26069.75579326
entropy T*S EENTRO = -0.02240747
eigenvalues EBANDS = -2650.56943091
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88923254 eV
energy without entropy = -445.86682507 energy(sigma->0) = -445.88176339
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.9902175E-01 (-0.7487012E+00)
number of electron 325.9999949 magnetization
augmentation part 9.4550870 magnetization
Broyden mixing:
rms(total) = 0.91107E+00 rms(broyden)= 0.90764E+00
rms(prec ) = 0.10137E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0824
1.6434 0.8019 0.8019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38205.27890358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.84544058
PAW double counting = 30684.64708847 -30014.82811315
entropy T*S EENTRO = -0.02006108
eigenvalues EBANDS = -2648.50110456
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.79021079 eV
energy without entropy = -445.77014972 energy(sigma->0) = -445.78352377
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) :-0.1278196E+01 (-0.2149512E+01)
number of electron 325.9999918 magnetization
augmentation part 9.0659700 magnetization
Broyden mixing:
rms(total) = 0.69381E+00 rms(broyden)= 0.68875E+00
rms(prec ) = 0.75436E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0762
2.1092 0.8783 0.8783 0.4388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38237.94444036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.15304606
PAW double counting = 32817.12900065 -32147.84249462
entropy T*S EENTRO = 0.02031307
eigenvalues EBANDS = -2619.92927454
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.06840722 eV
energy without entropy = -447.08872029 energy(sigma->0) = -447.07517824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6057556E+00 (-0.1464626E+00)
number of electron 325.9999916 magnetization
augmentation part 8.9880220 magnetization
Broyden mixing:
rms(total) = 0.60128E+00 rms(broyden)= 0.60088E+00
rms(prec ) = 0.66801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0651
2.2486 0.9899 0.9899 0.5485 0.5485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38258.68990401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04107790
PAW double counting = 34386.24283936 -33717.03788391
entropy T*S EENTRO = 0.00339574
eigenvalues EBANDS = -2600.36761923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.46265163 eV
energy without entropy = -446.46604737 energy(sigma->0) = -446.46378354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2272
total energy-change (2. order) : 0.5942829E+00 (-0.5513508E-01)
number of electron 325.9999919 magnetization
augmentation part 9.0394018 magnetization
Broyden mixing:
rms(total) = 0.45435E+00 rms(broyden)= 0.45426E+00
rms(prec ) = 0.51816E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0673
2.3545 1.1230 1.1230 0.6752 0.6752 0.4530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38260.29485874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18582514
PAW double counting = 34544.15713435 -33874.69405751
entropy T*S EENTRO = 0.00379984
eigenvalues EBANDS = -2598.57165430
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.86836870 eV
energy without entropy = -445.87216854 energy(sigma->0) = -445.86963531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) : 0.4968680E+00 (-0.1324467E+00)
number of electron 325.9999926 magnetization
augmentation part 9.1749738 magnetization
Broyden mixing:
rms(total) = 0.99615E-01 rms(broyden)= 0.96603E-01
rms(prec ) = 0.10642E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0531
2.4778 1.1324 1.1324 0.7013 0.7013 0.6133 0.6133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38262.31491951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18786138
PAW double counting = 34489.02457151 -33819.37503352
entropy T*S EENTRO = -0.02422381
eigenvalues EBANDS = -2596.21519932
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.37150074 eV
energy without entropy = -445.34727693 energy(sigma->0) = -445.36342613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2660257E-01 (-0.1863404E-01)
number of electron 325.9999926 magnetization
augmentation part 9.1893358 magnetization
Broyden mixing:
rms(total) = 0.82015E-01 rms(broyden)= 0.81867E-01
rms(prec ) = 0.89351E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9711
2.4836 1.1289 1.1289 0.6974 0.6974 0.6375 0.6375 0.3579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38265.72353071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.46379522
PAW double counting = 34606.93233526 -33937.29956344
entropy T*S EENTRO = -0.02577991
eigenvalues EBANDS = -2593.09080225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39810331 eV
energy without entropy = -445.37232339 energy(sigma->0) = -445.38951000
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1985463E-05 (-0.1094410E-02)
number of electron 325.9999927 magnetization
augmentation part 9.1986052 magnetization
Broyden mixing:
rms(total) = 0.64714E-01 rms(broyden)= 0.64436E-01
rms(prec ) = 0.67340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0595
2.4792 1.3838 0.9703 0.9703 0.9631 0.9631 0.6576 0.6576 0.4907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38266.56809558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50350087
PAW double counting = 34622.67712046 -33953.04528810
entropy T*S EENTRO = -0.03798882
eigenvalues EBANDS = -2592.27279664
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.39810529 eV
energy without entropy = -445.36011647 energy(sigma->0) = -445.38544235
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2336
total energy-change (2. order) :-0.1609121E-01 (-0.2728383E-02)
number of electron 325.9999924 magnetization
augmentation part 9.1468065 magnetization
Broyden mixing:
rms(total) = 0.11456E+00 rms(broyden)= 0.11413E+00
rms(prec ) = 0.13238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
2.6321 2.6321 1.1075 0.9850 0.9850 0.8484 0.8484 0.6138 0.6138 0.4580
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38268.98774028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.69021086
PAW double counting = 34646.30442168 -33976.69826375
entropy T*S EENTRO = -0.01875285
eigenvalues EBANDS = -2590.04951469
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41419650 eV
energy without entropy = -445.39544364 energy(sigma->0) = -445.40794555
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.1330630E-01 (-0.1331284E-02)
number of electron 325.9999928 magnetization
augmentation part 9.1896829 magnetization
Broyden mixing:
rms(total) = 0.23462E-01 rms(broyden)= 0.21009E-01
rms(prec ) = 0.23980E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1044
2.6587 2.3164 1.0309 1.0309 0.9101 0.9101 0.8258 0.8258 0.5918 0.5918
0.4562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38270.64293731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.73388775
PAW double counting = 34595.32471672 -33925.67992453
entropy T*S EENTRO = -0.04057215
eigenvalues EBANDS = -2588.44150320
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40089019 eV
energy without entropy = -445.36031804 energy(sigma->0) = -445.38736614
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2196589E-02 (-0.5447997E-03)
number of electron 325.9999927 magnetization
augmentation part 9.1954031 magnetization
Broyden mixing:
rms(total) = 0.20433E-01 rms(broyden)= 0.20347E-01
rms(prec ) = 0.23789E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0744
2.6913 2.3830 0.9952 0.9952 1.0298 1.0298 0.7471 0.7471 0.5904 0.5904
0.6362 0.4572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38270.93637225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.75604396
PAW double counting = 34612.01217204 -33942.36960811
entropy T*S EENTRO = -0.04069003
eigenvalues EBANDS = -2588.17007493
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40308678 eV
energy without entropy = -445.36239676 energy(sigma->0) = -445.38952344
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8737153E-03 (-0.6279495E-04)
number of electron 325.9999927 magnetization
augmentation part 9.1908587 magnetization
Broyden mixing:
rms(total) = 0.14905E-01 rms(broyden)= 0.14904E-01
rms(prec ) = 0.17729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1281
2.7128 2.3310 1.2817 1.2817 1.0396 1.0396 0.8049 0.8049 0.8472 0.8472
0.6089 0.6089 0.4567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38271.31435894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77703099
PAW double counting = 34611.17745879 -33941.54167983
entropy T*S EENTRO = -0.03964031
eigenvalues EBANDS = -2587.80821371
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40396050 eV
energy without entropy = -445.36432019 energy(sigma->0) = -445.39074706
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2293896E-02 (-0.4478225E-04)
number of electron 325.9999927 magnetization
augmentation part 9.1843067 magnetization
Broyden mixing:
rms(total) = 0.80431E-02 rms(broyden)= 0.77932E-02
rms(prec ) = 0.94584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
3.1978 2.6405 1.5371 1.5371 1.0648 1.0648 0.8033 0.8033 0.8797 0.8166
0.8166 0.6132 0.6132 0.4559
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38271.51300147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78883177
PAW double counting = 34602.68444853 -33933.05321970
entropy T*S EENTRO = -0.03506257
eigenvalues EBANDS = -2587.62369349
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40625439 eV
energy without entropy = -445.37119182 energy(sigma->0) = -445.39456687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.2097546E-02 (-0.5111693E-04)
number of electron 325.9999927 magnetization
augmentation part 9.1903602 magnetization
Broyden mixing:
rms(total) = 0.11383E-01 rms(broyden)= 0.11303E-01
rms(prec ) = 0.13095E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1949
3.3610 2.5616 2.0058 1.3221 1.0596 1.0596 0.7873 0.7873 0.9825 0.8323
0.8323 0.6141 0.6141 0.4558 0.6486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38271.57729720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.78805731
PAW double counting = 34594.44527593 -33924.81574403
entropy T*S EENTRO = -0.03897662
eigenvalues EBANDS = -2587.55510985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40835194 eV
energy without entropy = -445.36937532 energy(sigma->0) = -445.39535973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6674088E-03 (-0.1975170E-04)
number of electron 325.9999927 magnetization
augmentation part 9.1830586 magnetization
Broyden mixing:
rms(total) = 0.12166E-01 rms(broyden)= 0.12022E-01
rms(prec ) = 0.13692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2266
3.7270 2.4966 2.1992 1.3261 1.3261 0.9477 0.9477 0.8074 0.8074 0.9573
0.9573 0.6116 0.6116 0.7238 0.7238 0.4556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38271.59216172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79949929
PAW double counting = 34603.01298357 -33933.38862462
entropy T*S EENTRO = -0.03406852
eigenvalues EBANDS = -2587.55208988
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40901935 eV
energy without entropy = -445.37495083 energy(sigma->0) = -445.39766317
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.6371320E-03 (-0.1763066E-04)
number of electron 325.9999927 magnetization
augmentation part 9.1841694 magnetization
Broyden mixing:
rms(total) = 0.66278E-02 rms(broyden)= 0.66246E-02
rms(prec ) = 0.74234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2385
3.9029 2.4293 2.4293 1.4954 1.4954 1.0218 1.0218 0.7948 0.7948 0.9245
0.9245 0.7795 0.7795 0.6143 0.6143 0.4556 0.5773
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38271.66642000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80651094
PAW double counting = 34609.57288832 -33939.95013575
entropy T*S EENTRO = -0.03551049
eigenvalues EBANDS = -2587.48243203
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40965648 eV
energy without entropy = -445.37414599 energy(sigma->0) = -445.39781965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4421754E-03 (-0.1326030E-04)
number of electron 325.9999927 magnetization
augmentation part 9.1870403 magnetization
Broyden mixing:
rms(total) = 0.43412E-02 rms(broyden)= 0.42497E-02
rms(prec ) = 0.48849E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
4.6402 3.1409 2.4774 1.5326 1.5326 1.0014 1.0014 1.0471 1.0471 0.8020
0.8020 0.7629 0.7629 0.6139 0.6139 0.4556 0.7092 0.7092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38271.56318955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.80359771
PAW double counting = 34611.57585257 -33941.95127408
entropy T*S EENTRO = -0.03748474
eigenvalues EBANDS = -2587.58304310
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41009866 eV
energy without entropy = -445.37261392 energy(sigma->0) = -445.39760374
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2752301E-03 (-0.1100257E-04)
number of electron 325.9999927 magnetization
augmentation part 9.1885070 magnetization
Broyden mixing:
rms(total) = 0.58319E-02 rms(broyden)= 0.58233E-02
rms(prec ) = 0.66421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
5.7031 3.0122 2.5867 1.4470 1.4470 1.0344 1.0344 1.0877 1.0877 0.7951
0.7951 0.9151 0.8311 0.8311 0.6132 0.6132 0.4556 0.6620 0.6620
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38271.35836571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79441957
PAW double counting = 34607.66344778 -33938.03614727
entropy T*S EENTRO = -0.03776494
eigenvalues EBANDS = -2587.78140583
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41037389 eV
energy without entropy = -445.37260894 energy(sigma->0) = -445.39778557
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1296
total energy-change (2. order) :-0.5432749E-04 (-0.2268421E-05)
number of electron 325.9999927 magnetization
augmentation part 9.1880583 magnetization
Broyden mixing:
rms(total) = 0.35221E-02 rms(broyden)= 0.35189E-02
rms(prec ) = 0.40466E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3738
6.0909 3.0334 2.5988 1.5990 1.5990 1.1349 1.1349 1.0793 1.0793 0.7951
0.7951 0.9323 0.9323 0.7925 0.7925 0.6128 0.6128 0.4556 0.7029 0.7029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38271.28566599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79364314
PAW double counting = 34606.67916111 -33937.05104279
entropy T*S EENTRO = -0.03728374
eigenvalues EBANDS = -2587.85468248
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41042821 eV
energy without entropy = -445.37314447 energy(sigma->0) = -445.39800030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1152
total energy-change (2. order) :-0.3380343E-04 (-0.1358473E-05)
number of electron 325.9999927 magnetization
augmentation part 9.1871594 magnetization
Broyden mixing:
rms(total) = 0.78144E-03 rms(broyden)= 0.71996E-03
rms(prec ) = 0.79331E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4182
6.9067 2.5241 2.5241 2.4765 1.6987 1.1264 1.1264 1.2010 1.2010 0.7958
0.7958 0.9639 0.9639 0.4556 0.6127 0.6127 0.8189 0.8189 0.8158 0.6711
0.6711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38271.22560505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79336787
PAW double counting = 34606.17909717 -33936.55034789
entropy T*S EENTRO = -0.03663283
eigenvalues EBANDS = -2587.91578382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41046202 eV
energy without entropy = -445.37382919 energy(sigma->0) = -445.39825108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2901442E-04 (-0.5895784E-06)
number of electron 325.9999927 magnetization
augmentation part 9.1872248 magnetization
Broyden mixing:
rms(total) = 0.70682E-03 rms(broyden)= 0.70632E-03
rms(prec ) = 0.84442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4393
7.2621 2.8346 2.8346 2.4315 1.2958 1.2958 1.1212 1.1212 1.2523 0.9886
0.9886 0.7962 0.7962 1.0189 1.0189 0.4556 0.6126 0.6126 0.7777 0.7777
0.6864 0.6864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38271.17923165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79294868
PAW double counting = 34605.16163747 -33935.53234669
entropy T*S EENTRO = -0.03670530
eigenvalues EBANDS = -2587.96223607
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41049103 eV
energy without entropy = -445.37378573 energy(sigma->0) = -445.39825593
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2261209E-04 (-0.2723232E-06)
number of electron 325.9999927 magnetization
augmentation part 9.1871606 magnetization
Broyden mixing:
rms(total) = 0.41018E-03 rms(broyden)= 0.40825E-03
rms(prec ) = 0.48110E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4485
7.3396 2.7171 2.7171 2.5433 1.6770 1.6770 1.1296 1.1296 1.0685 1.0685
1.1597 1.1597 0.7959 0.7959 0.4556 0.6127 0.6127 0.8169 0.8169 0.8292
0.8292 0.6821 0.6821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38271.11446240
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79196557
PAW double counting = 34604.84643906 -33935.21681154
entropy T*S EENTRO = -0.03662537
eigenvalues EBANDS = -2588.02646149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41051364 eV
energy without entropy = -445.37388827 energy(sigma->0) = -445.39830519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.1122117E-04 (-0.1147889E-06)
number of electron 325.9999927 magnetization
augmentation part 9.1870196 magnetization
Broyden mixing:
rms(total) = 0.15483E-03 rms(broyden)= 0.14956E-03
rms(prec ) = 0.17253E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4908
7.4699 3.0933 3.0933 2.4791 1.9606 1.9606 1.1102 1.1102 1.2335 1.2335
1.0343 1.0343 0.7960 0.7960 0.9811 0.9811 0.4556 0.6127 0.6127 0.7803
0.7803 0.8030 0.6841 0.6841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38271.08276845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79192893
PAW double counting = 34604.98207942 -33935.35280865
entropy T*S EENTRO = -0.03655939
eigenvalues EBANDS = -2588.05783925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41052487 eV
energy without entropy = -445.37396548 energy(sigma->0) = -445.39833840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.9970139E-05 (-0.7869843E-07)
number of electron 325.9999927 magnetization
augmentation part 9.1870196 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23571.46356832
-Hartree energ DENC = -38271.04860947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79196218
PAW double counting = 34605.17482815 -33935.54569943
entropy T*S EENTRO = -0.03651720
eigenvalues EBANDS = -2588.09194160
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41053484 eV
energy without entropy = -445.37401763 energy(sigma->0) = -445.39836243
--------------------------------------------------------------------------------------------------------
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 -89.7332 2 -89.7531 3 -89.7300 4 -89.7250 5 -89.8854
6 -89.8714 7 -89.5826 8 -90.0739 9 -89.5883 10 -90.0667
11 -90.5077 12 -89.6959 13 -89.7333 14 -89.7125 15 -89.7973
16 -89.8216 17 -89.8061 18 -89.7120 19 -90.0645 20 -89.7363
21 -90.0763 22 -89.7258 23 -89.7800 24 -89.7341 25 -89.7290
26 -89.9301 27 -89.8555 28 -89.5550 29 -90.0811 30 -89.5806
31 -90.0668 32 -89.7097 33 -89.7350 34 -89.7056 35 -89.7839
36 -89.7695 37 -89.9748 38 -89.7340 39 -90.0605 40 -89.7473
41 -90.0732 42 -90.6092 43 -76.3465 44 -76.6275 45 -76.8636
46 -76.8601 47 -76.5796 48 -76.3495 49 -76.8588 50 -76.8644
51 -76.4434 52 -76.6278 53 -76.8522 54 -76.8591 55 -76.6299
56 -76.6078 57 -76.8624 58 -76.8557 59 -39.8305 60 -40.1674
61 -40.1958 62 -39.7969 63 -40.0564 64 -40.1976 65 -40.1718
66 -40.2070 67 -39.7791 68 -40.1785 69 -40.1946 70 -39.8085
71 -40.1949 72 -40.1648 73 -38.2703 74 -69.2502 75 -80.8268
76 -80.0149 77 -80.6667 78 -80.3096 79 -78.2107 80 -80.3282
E-fermi : -0.7592 XC(G=0): -5.5332 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1747 2.00000
2 -24.7129 2.00000
3 -24.6625 2.00000
4 -24.0909 2.00000
5 -23.6894 2.00000
6 -22.5668 2.00000
7 -21.5978 2.00000
8 -21.5542 2.00000
9 -21.4380 2.00000
10 -21.0679 2.00000
11 -21.0660 2.00000
12 -21.0652 2.00000
13 -21.0614 2.00000
14 -20.8584 2.00000
15 -20.8369 2.00000
16 -20.7188 2.00000
17 -20.6326 2.00000
18 -20.6287 2.00000
19 -20.5684 2.00000
20 -20.5516 2.00000
21 -20.3525 2.00000
22 -20.2739 2.00000
23 -15.6240 2.00000
24 -12.2363 2.00000
25 -11.5591 2.00000
26 -11.2396 2.00000
27 -11.1622 2.00000
28 -10.8350 2.00000
29 -10.7967 2.00000
30 -10.6106 2.00000
31 -10.5021 2.00000
32 -10.2975 2.00000
33 -10.2806 2.00000
34 -10.1774 2.00000
35 -10.1749 2.00000
36 -10.0786 2.00000
37 -10.0509 2.00000
38 -9.9517 2.00000
39 -9.9255 2.00000
40 -9.9067 2.00000
41 -9.6078 2.00000
42 -9.5360 2.00000
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48 -9.0433 2.00000
49 -8.9530 2.00000
50 -8.7419 2.00000
51 -8.7126 2.00000
52 -8.5974 2.00000
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55 -8.2556 2.00000
56 -7.9969 2.00000
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60 -7.6651 2.00000
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65 -7.1284 2.00000
66 -7.0053 2.00000
67 -6.9858 2.00000
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70 -6.8076 2.00000
71 -6.7560 2.00000
72 -6.7216 2.00000
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76 -6.4640 2.00000
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78 -6.2470 2.00000
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80 -6.1182 2.00000
81 -5.9825 2.00000
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84 -5.6907 2.00000
85 -5.6620 2.00000
86 -5.6118 2.00000
87 -5.5936 2.00000
88 -5.5223 2.00000
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91 -5.4158 2.00000
92 -5.2241 2.00000
93 -5.1244 2.00000
94 -5.0986 2.00000
95 -4.9953 2.00000
96 -4.9622 2.00000
97 -4.9336 2.00000
98 -4.8970 2.00000
99 -4.8834 2.00000
100 -4.8798 2.00000
101 -4.7292 2.00000
102 -4.6904 2.00000
103 -4.6659 2.00000
104 -4.5995 2.00000
105 -4.5827 2.00000
106 -4.5559 2.00000
107 -4.5289 2.00000
108 -4.5115 2.00000
109 -4.4929 2.00000
110 -4.4481 2.00000
111 -4.3604 2.00000
112 -4.3247 2.00000
113 -4.3184 2.00000
114 -4.2713 2.00000
115 -4.2557 2.00000
116 -4.2005 2.00000
117 -4.1145 2.00000
118 -4.0685 2.00000
119 -4.0288 2.00000
120 -3.9937 2.00000
121 -3.9790 2.00000
122 -3.9704 2.00000
123 -3.9205 2.00000
124 -3.8228 2.00000
125 -3.6615 2.00000
126 -3.6114 2.00000
127 -3.5986 2.00000
128 -3.5884 2.00000
129 -3.5669 2.00000
130 -3.4907 2.00000
131 -3.4203 2.00000
132 -3.3824 2.00000
133 -3.3581 2.00000
134 -3.3174 2.00000
135 -3.2936 2.00000
136 -3.0666 2.00000
137 -3.0327 2.00000
138 -2.5337 2.00000
139 -2.5212 2.00000
140 -2.5007 2.00000
141 -2.3943 2.00000
142 -2.3868 2.00000
143 -2.3579 2.00000
144 -2.3083 2.00000
145 -2.2193 2.00000
146 -2.2161 2.00000
147 -2.1994 2.00000
148 -2.1713 2.00000
149 -2.1261 2.00000
150 -2.1179 2.00000
151 -2.0996 2.00000
152 -2.0525 2.00000
153 -1.9555 2.00000
154 -1.9382 2.00000
155 -1.8432 2.00000
156 -1.8294 2.00000
157 -1.6941 2.00000
158 -1.6310 2.00000
159 -1.5227 2.00000
160 -1.3298 2.00042
161 -1.0736 2.04875
162 -0.8518 1.69838
163 -0.7097 0.59467
164 -0.5329 -0.06788
165 0.4307 -0.00000
166 0.7503 -0.00000
167 0.7547 -0.00000
168 0.8188 -0.00000
169 0.8271 -0.00000
170 0.8334 -0.00000
171 1.0051 -0.00000
172 1.0287 -0.00000
173 1.0707 -0.00000
174 1.1077 -0.00000
175 1.1605 -0.00000
176 1.3166 -0.00000
177 1.3395 -0.00000
178 1.4869 -0.00000
179 1.6752 -0.00000
180 1.7053 -0.00000
181 1.8136 -0.00000
182 1.8241 -0.00000
183 2.1857 -0.00000
184 2.1945 -0.00000
185 2.2624 -0.00000
186 2.3429 -0.00000
187 2.3676 -0.00000
188 2.3982 -0.00000
189 2.5132 -0.00000
190 2.5564 -0.00000
191 2.5869 -0.00000
192 2.6105 -0.00000
193 2.6331 -0.00000
194 2.6814 -0.00000
195 2.6918 -0.00000
196 2.9247 -0.00000
197 2.9368 -0.00000
198 2.9839 -0.00000
199 3.0920 -0.00000
200 3.2303 -0.00000
201 3.2833 -0.00000
202 3.3034 -0.00000
203 3.3146 -0.00000
204 3.3364 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1733 2.00000
2 -24.7115 2.00000
3 -24.6641 2.00000
4 -24.0896 2.00000
5 -23.6889 2.00000
6 -22.5657 2.00000
7 -21.4408 2.00000
8 -21.4392 2.00000
9 -21.4073 2.00000
10 -21.4059 2.00000
11 -21.2754 2.00000
12 -21.2519 2.00000
13 -20.7488 2.00000
14 -20.7472 2.00000
15 -20.7140 2.00000
16 -20.7100 2.00000
17 -20.7069 2.00000
18 -20.6393 2.00000
19 -20.5541 2.00000
20 -20.4471 2.00000
21 -20.4405 2.00000
22 -20.3372 2.00000
23 -15.6231 2.00000
24 -11.7103 2.00000
25 -11.6998 2.00000
26 -11.0897 2.00000
27 -11.0643 2.00000
28 -10.8593 2.00000
29 -10.8152 2.00000
30 -10.7054 2.00000
31 -10.6890 2.00000
32 -10.6235 2.00000
33 -10.5033 2.00000
34 -10.4183 2.00000
35 -10.3854 2.00000
36 -10.2307 2.00000
37 -10.1773 2.00000
38 -10.1588 2.00000
39 -10.1154 2.00000
40 -9.6451 2.00000
41 -9.5885 2.00000
42 -9.5508 2.00000
43 -9.4590 2.00000
44 -9.4321 2.00000
45 -9.3120 2.00000
46 -9.2776 2.00000
47 -9.2742 2.00000
48 -9.1968 2.00000
49 -9.1005 2.00000
50 -8.6355 2.00000
51 -8.5474 2.00000
52 -8.5273 2.00000
53 -8.3315 2.00000
54 -8.3224 2.00000
55 -8.2477 2.00000
56 -8.1717 2.00000
57 -7.9517 2.00000
58 -7.7904 2.00000
59 -7.6640 2.00000
60 -7.4264 2.00000
61 -7.4173 2.00000
62 -7.3624 2.00000
63 -7.3204 2.00000
64 -7.2629 2.00000
65 -7.1631 2.00000
66 -7.1173 2.00000
67 -6.9417 2.00000
68 -6.7619 2.00000
69 -6.7202 2.00000
70 -6.6800 2.00000
71 -6.5347 2.00000
72 -6.5018 2.00000
73 -6.3957 2.00000
74 -6.3591 2.00000
75 -6.2402 2.00000
76 -6.0283 2.00000
77 -5.9283 2.00000
78 -5.9071 2.00000
79 -5.8425 2.00000
80 -5.8134 2.00000
81 -5.7794 2.00000
82 -5.7590 2.00000
83 -5.7124 2.00000
84 -5.6341 2.00000
85 -5.5886 2.00000
86 -5.5121 2.00000
87 -5.3722 2.00000
88 -5.3603 2.00000
89 -5.3345 2.00000
90 -5.3079 2.00000
91 -5.2590 2.00000
92 -5.2502 2.00000
93 -5.2314 2.00000
94 -5.1332 2.00000
95 -5.1044 2.00000
96 -5.0629 2.00000
97 -5.0452 2.00000
98 -4.9745 2.00000
99 -4.9228 2.00000
100 -4.8640 2.00000
101 -4.8599 2.00000
102 -4.8050 2.00000
103 -4.7883 2.00000
104 -4.7721 2.00000
105 -4.7369 2.00000
106 -4.6279 2.00000
107 -4.6023 2.00000
108 -4.5620 2.00000
109 -4.4873 2.00000
110 -4.4265 2.00000
111 -4.4119 2.00000
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113 -4.3471 2.00000
114 -4.3118 2.00000
115 -4.2639 2.00000
116 -4.2009 2.00000
117 -4.1827 2.00000
118 -4.1541 2.00000
119 -4.1101 2.00000
120 -4.0837 2.00000
121 -4.0469 2.00000
122 -3.9498 2.00000
123 -3.9018 2.00000
124 -3.8326 2.00000
125 -3.7959 2.00000
126 -3.7632 2.00000
127 -3.7396 2.00000
128 -3.6903 2.00000
129 -3.6853 2.00000
130 -3.5988 2.00000
131 -3.5497 2.00000
132 -3.5036 2.00000
133 -3.3017 2.00000
134 -3.2726 2.00000
135 -3.2405 2.00000
136 -3.2139 2.00000
137 -3.1393 2.00000
138 -3.1225 2.00000
139 -2.9783 2.00000
140 -2.9591 2.00000
141 -2.9411 2.00000
142 -2.9001 2.00000
143 -2.7838 2.00000
144 -2.7713 2.00000
145 -2.5586 2.00000
146 -2.5156 2.00000
147 -2.3974 2.00000
148 -2.3854 2.00000
149 -2.3651 2.00000
150 -2.2138 2.00000
151 -2.2112 2.00000
152 -2.0986 2.00000
153 -2.0913 2.00000
154 -2.0349 2.00000
155 -2.0254 2.00000
156 -1.9198 2.00000
157 -1.9131 2.00000
158 -1.8017 2.00000
159 -1.7975 2.00000
160 -1.7348 2.00000
161 -1.7071 2.00000
162 -1.5793 2.00000
163 -1.5771 2.00000
164 -0.7128 0.61895
165 0.4926 -0.00000
166 0.5050 -0.00000
167 0.9698 -0.00000
168 0.9705 -0.00000
169 1.6192 -0.00000
170 1.6747 -0.00000
171 1.7346 -0.00000
172 1.7429 -0.00000
173 1.7560 -0.00000
174 1.7795 -0.00000
175 1.9013 -0.00000
176 1.9219 -0.00000
177 2.1047 -0.00000
178 2.1254 -0.00000
179 2.2968 -0.00000
180 2.3164 -0.00000
181 2.3684 -0.00000
182 2.3869 -0.00000
183 2.4837 -0.00000
184 2.4899 -0.00000
185 2.4976 -0.00000
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188 2.5451 -0.00000
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200 3.6257 -0.00000
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202 3.6448 -0.00000
203 3.7384 -0.00000
204 3.7984 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1742 2.00000
2 -24.7125 2.00000
3 -24.6620 2.00000
4 -24.0904 2.00000
5 -23.6889 2.00000
6 -22.5663 2.00000
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11 -21.0665 2.00000
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138 -2.8181 2.00000
139 -2.7126 2.00000
140 -2.6719 2.00000
141 -2.5871 2.00000
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143 -2.5470 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 29704.90395-35395.18349 29261.67722 111.14501 35.56238 83.77817
Hartree 34100.12128-29043.17136 33214.05577 43.81958 41.85543 66.57067
E(xc) -1328.03007 -1329.58472 -1327.39323 0.29354 -0.06536 -0.00389
Local -68061.45030 60170.03639-66699.97034 -154.45708 -83.01082 -155.08476
n-local 894.51469 906.18928 909.52231 -0.74800 -0.11104 1.53555
augment -23.28941 -20.23653 -24.25885 -0.30788 0.19685 1.04866
Kinetic 4564.01813 4547.17100 4504.03169 -1.49653 5.19547 0.88018
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.6550783 -20.2227772 -17.7787729 -1.7513613 -0.3770947 -1.2754151
in kB -3.5460394 -15.4048460 -13.5431082 -1.3341121 -0.2872546 -0.9715567
external PRESSURE = -10.8313312 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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0.404E+02 -.841E+02 0.319E+02 -.456E+02 0.849E+02 -.364E+02 0.511E+01 -.847E+00 0.449E+01 -.179E-04 0.197E-03 -.453E-04
-.412E+02 0.109E+03 -.311E+02 0.465E+02 -.110E+03 0.357E+02 -.528E+01 0.789E+00 -.468E+01 -.711E-04 -.314E-04 -.683E-04
-.416E+02 0.110E+03 0.313E+02 0.469E+02 -.111E+03 -.360E+02 -.530E+01 0.849E+00 0.471E+01 -.731E-04 -.130E-03 0.521E-04
0.426E+02 -.859E+02 -.280E+02 -.479E+02 0.871E+02 0.324E+02 0.521E+01 -.115E+01 -.439E+01 0.970E-04 0.205E-03 -.917E-04
0.487E+02 -.102E+03 0.190E+02 -.533E+02 0.106E+03 -.236E+02 0.489E+01 -.411E+01 0.476E+01 0.406E-04 0.271E-03 -.104E-03
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.358E+02 -.530E+01 0.854E+00 -.471E+01 -.587E-04 -.125E-03 -.148E-04
-.413E+02 0.109E+03 0.304E+02 0.466E+02 -.110E+03 -.350E+02 -.528E+01 0.868E+00 0.465E+01 -.682E-04 -.311E-04 0.459E-04
-.307E+02 -.124E+03 0.307E+02 0.353E+02 0.130E+03 -.318E+02 -.471E+01 -.636E+01 0.108E+01 -.714E-04 0.254E-03 0.113E-03
0.372E+02 -.812E+02 0.302E+02 -.423E+02 0.820E+02 -.345E+02 0.513E+01 -.808E+00 0.438E+01 -.191E-04 0.237E-03 -.294E-04
-.413E+02 0.110E+03 -.310E+02 0.466E+02 -.111E+03 0.356E+02 -.528E+01 0.849E+00 -.468E+01 -.678E-04 -.346E-04 -.651E-04
-.416E+02 0.110E+03 0.312E+02 0.469E+02 -.111E+03 -.359E+02 -.530E+01 0.851E+00 0.471E+01 -.633E-04 -.131E-03 0.411E-04
0.347E+02 -.855E+02 -.324E+02 -.398E+02 0.865E+02 0.369E+02 0.506E+01 -.101E+01 -.447E+01 0.131E-04 0.195E-03 -.662E-04
-.416E+02 0.110E+03 -.312E+02 0.469E+02 -.111E+03 0.359E+02 -.530E+01 0.838E+00 -.471E+01 -.652E-04 -.129E-03 -.211E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.110E+03 -.352E+02 -.527E+01 0.826E+00 0.466E+01 -.794E-04 -.316E-04 0.502E-04
0.544E+01 -.501E+02 -.646E+01 -.532E+01 0.422E+02 0.613E+01 -.128E+00 0.761E+01 0.336E+00 0.765E-04 -.613E-03 -.121E-03
0.597E+02 -.561E+03 -.106E+03 -.674E+02 0.575E+03 0.110E+03 0.748E+01 -.139E+02 -.295E+01 0.969E-03 -.131E-03 -.944E-03
-.223E+03 -.796E+03 -.708E+02 0.266E+03 0.812E+03 0.614E+02 -.433E+02 -.164E+02 0.939E+01 -.209E-02 0.258E-03 -.133E-02
0.900E+02 -.809E+03 0.360E+03 -.995E+02 0.824E+03 -.403E+03 0.938E+01 -.149E+02 0.425E+02 0.157E-02 0.683E-03 0.217E-02
0.425E+02 -.800E+03 -.330E+03 -.546E+02 0.817E+03 0.374E+03 0.122E+02 -.170E+02 -.434E+02 -.713E-03 0.206E-03 -.298E-02
0.211E+03 -.742E+03 -.130E+02 -.245E+03 0.751E+03 0.255E+02 0.336E+02 -.852E+01 -.125E+02 0.197E-02 0.103E-02 0.849E-03
0.226E+02 -.824E+03 -.401E+02 -.235E+02 0.874E+03 0.423E+02 0.897E+00 -.492E+02 -.220E+01 0.224E-03 -.295E-02 -.480E-03
-.240E+03 -.795E+03 0.254E+03 0.264E+03 0.806E+03 -.264E+03 -.241E+02 -.119E+02 0.936E+01 -.201E-02 0.103E-03 0.400E-02
-----------------------------------------------------------------------------------------------
-.644E+02 0.577E+02 0.334E+02 0.568E-13 0.250E-11 -.114E-12 0.644E+02 -.576E+02 -.334E+02 -.522E-03 0.197E-01 0.248E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50707 7.78840 0.68290 0.004032 0.013746 0.002402
6.51165 9.75590 4.81956 -0.005245 0.005236 0.002923
0.76003 7.78420 2.09028 0.001934 0.006987 0.013739
0.76207 9.71295 3.44528 -0.000430 0.011161 0.021937
6.57072 13.70276 4.74037 0.013030 0.017886 0.055684
0.79900 13.63060 3.33620 0.071656 0.020584 -0.022605
6.52087 11.62078 0.71017 0.021013 0.013615 -0.035981
6.47823 5.81659 4.79200 0.001420 -0.003831 -0.001981
0.76992 11.62342 2.10263 -0.003262 -0.029818 -0.015457
0.72988 5.79757 3.40213 0.003780 0.001602 0.002415
2.62919 16.74377 5.60457 0.217679 0.158417 -0.005934
6.50920 7.79841 6.12189 0.004663 0.001411 0.004846
6.51359 9.72805 10.17682 0.012578 0.009628 -0.012274
0.76259 7.82557 7.52237 0.004110 0.002646 -0.004656
0.76805 9.81520 8.80169 -0.006974 -0.006686 -0.009058
6.51490 13.61438 10.28499 0.013078 0.029651 0.028784
0.78713 13.74110 8.95446 0.070613 0.018589 -0.039132
6.52173 11.75030 6.09603 -0.010318 -0.001727 -0.005439
6.47836 5.79749 10.21535 0.003260 -0.000885 0.000047
0.76795 11.82160 7.50873 -0.010594 -0.030716 0.035358
0.73270 5.82511 8.83149 0.003049 0.009504 -0.003820
2.67464 7.78837 0.68201 0.002427 -0.009595 0.004396
2.67584 9.78291 4.82203 0.013501 -0.035433 -0.028776
4.58983 7.79174 2.09009 0.002112 0.018602 0.019143
4.59468 9.72064 3.44958 0.011251 0.012658 0.012208
2.73802 13.71576 4.69034 0.013959 0.090413 0.091166
4.66392 13.64539 3.34027 -0.024068 0.042082 0.003094
2.69436 11.60918 0.73488 0.021567 -0.024308 0.025121
2.64607 5.81708 4.78989 -0.000715 0.016561 0.000111
4.61815 11.63418 2.10754 0.031058 -0.022591 -0.012184
4.56242 5.80472 3.40280 -0.001079 0.002088 -0.000863
2.67388 7.80914 6.11467 0.001966 -0.000715 0.002423
2.68100 9.72998 10.18392 -0.005342 -0.004902 -0.017289
4.58939 7.80727 7.51649 -0.001078 0.003715 -0.007199
4.59409 9.78275 8.80421 0.012510 -0.001483 0.008802
2.68321 13.58456 10.32144 0.059736 0.022651 0.050558
4.58226 13.66208 8.93661 0.038699 0.122924 -0.074635
2.68034 11.78379 6.09614 0.000259 0.021514 -0.002344
2.64796 5.79702 10.21684 -0.001336 -0.009016 -0.001590
4.59836 11.76513 7.49679 0.004675 -0.000251 0.031083
4.56237 5.81458 8.82908 -0.001733 -0.002193 0.002531
4.57646 16.70768 8.07192 -0.097327 0.123255 0.035330
2.82025 15.09176 5.58533 -0.005243 0.193651 -0.110947
0.85309 14.93595 2.28052 -0.011359 -0.024578 0.020780
2.56390 4.51433 5.86008 -0.003583 0.022666 0.006055
0.64547 4.48711 2.34135 0.001553 0.008870 0.001758
2.79445 14.91078 0.51055 0.020130 -0.018011 0.028551
1.08164 15.24973 8.34723 -0.393879 -0.029594 -0.291414
2.56201 4.49046 0.44443 -0.000458 0.001644 0.001658
0.64772 4.53984 7.74063 0.000204 0.010775 0.001830
6.60967 14.99212 5.78225 0.135356 0.055721 -0.009398
4.71214 14.96506 2.30079 0.022068 -0.045601 0.008114
6.39328 4.51486 5.86301 0.001109 0.002038 0.001405
4.47932 4.49608 2.33989 0.000994 0.004347 0.002311
6.59724 14.93851 0.48194 0.003156 0.005353 -0.011211
4.58009 15.07540 8.07672 -0.000698 0.039459 0.054576
6.39439 4.49080 0.44283 0.000977 0.002818 -0.001593
4.47898 4.52502 7.74399 0.000730 0.000213 0.000578
0.08811 15.02460 1.62730 -0.031260 0.021388 -0.023291
7.15294 4.43517 6.51636 0.002682 -0.005961 0.001542
1.40333 4.39972 1.68835 0.002417 -0.003193 0.001357
2.02068 15.04270 1.14430 -0.017674 0.018189 0.017861
0.45339 15.72980 7.75902 0.285953 -0.110566 0.219126
7.15242 4.40265 1.09548 0.001621 -0.005551 0.000630
1.40955 4.44855 7.09122 0.002360 0.001450 0.001174
7.20341 15.75997 5.62145 -0.096639 -0.018810 -0.019032
3.93583 15.04817 1.65667 0.003335 0.019360 -0.012405
3.32323 4.42642 6.51230 0.004675 0.005173 0.000780
5.23741 4.40838 1.68719 0.001091 -0.006268 -0.000685
5.83561 15.05204 1.13655 -0.019137 0.011678 0.015469
3.32019 4.40453 1.09722 0.001953 -0.005760 0.000888
5.23954 4.43989 7.09212 0.004523 -0.006551 -0.000685
3.32574 19.09841 7.14182 -0.008135 -0.237833 0.006229
3.41932 17.42449 7.01172 -0.190036 -0.104530 0.365679
6.06820 17.19692 7.76290 -0.175931 -0.066318 0.022042
2.28608 17.22534 4.10503 -0.099057 -0.020694 -0.023208
4.19125 17.23051 9.52935 0.076801 -0.082478 0.054621
1.06333 16.90007 6.14704 -0.007025 -0.117626 -0.084877
3.30761 20.05848 7.18560 -0.029401 0.416742 0.038468
4.32719 17.42380 5.31676 0.025712 -0.544586 -0.437620
-----------------------------------------------------------------------------------
total drift: 0.034970 0.053851 0.045869
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.4105348356 eV
energy without entropy= -445.3740176317 energy(sigma->0) = -445.39836243
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.924 0.057 1.705
2 0.723 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.922 0.163 1.790
6 0.710 0.925 0.153 1.788
7 0.726 0.938 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.939 0.059 1.725
10 0.706 0.916 0.148 1.771
11 0.597 0.895 0.465 1.957
12 0.725 0.927 0.057 1.709
13 0.723 0.930 0.062 1.715
14 0.725 0.922 0.057 1.704
15 0.724 0.917 0.059 1.701
16 0.711 0.927 0.152 1.790
17 0.706 0.924 0.166 1.796
18 0.725 0.921 0.056 1.702
19 0.706 0.917 0.149 1.772
20 0.727 0.912 0.054 1.693
21 0.706 0.914 0.148 1.769
22 0.724 0.925 0.057 1.707
23 0.723 0.923 0.060 1.707
24 0.724 0.924 0.057 1.705
25 0.723 0.931 0.062 1.716
26 0.704 0.917 0.170 1.791
27 0.711 0.923 0.152 1.787
28 0.726 0.944 0.060 1.730
29 0.706 0.914 0.148 1.768
30 0.726 0.939 0.059 1.724
31 0.706 0.916 0.148 1.771
32 0.725 0.923 0.057 1.705
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.706
36 0.711 0.934 0.154 1.798
37 0.704 0.916 0.165 1.785
38 0.725 0.918 0.055 1.699
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.699
41 0.706 0.915 0.148 1.770
42 0.627 0.949 0.481 2.057
43 1.237 2.963 0.005 4.205
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.248 2.931 0.010 4.189
49 1.247 2.931 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.245 2.938 0.010 4.193
52 1.248 2.934 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.236 2.970 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.145 0.005 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 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 0.137 0.007 0.001 0.145
74 1.033 2.006 0.008 3.047
75 1.474 3.748 0.006 5.227
76 1.474 3.751 0.006 5.231
77 1.475 3.747 0.006 5.227
78 1.471 3.752 0.004 5.227
79 1.471 3.751 0.007 5.229
80 1.491 3.652 0.004 5.147
--------------------------------------------------
tot 61.83 110.29 4.99 177.11
total amount of memory used by VASP MPI-rank0 810219. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9204. 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): 786.037
User time (sec): 784.205
System time (sec): 1.832
Elapsed time (sec): 786.062
Maximum memory used (kb): 1578732.
Average memory used (kb): N/A
Minor page faults: 173363
Major page faults: 0
Voluntary context switches: 8389