iterations/neb0_image03_iter59_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 21:23:59
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 22 2.38 1 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.856 0.541 0.437- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.103 0.538 0.307- 44 1.68 9 2.35 5 2.36 26 2.36
7 0.851 0.459 0.064- 13 2.34 16 2.36 9 2.36 30 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 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 0.333 0.657 0.529- 76 1.60 78 1.62 43 1.64 74 1.68
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 15 2.36 35 2.36 1 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.387 0.812- 13 2.36 33 2.36 14 2.36 20 2.37
16 0.851 0.538 0.949- 55 1.68 17 2.35 37 2.36 7 2.36
17 0.102 0.542 0.825- 48 1.64 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.38
19 0.845 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.465 0.693- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 3 2.38 24 2.38 39 2.38
23 0.349 0.386 0.445- 32 2.35 4 2.36 25 2.36 38 2.36
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.384 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.354 0.540 0.434- 43 1.66 6 2.36 27 2.37 38 2.38
27 0.607 0.538 0.309- 52 1.68 5 2.36 26 2.37 30 2.37
28 0.350 0.458 0.067- 33 2.34 36 2.34 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.37 32 2.39
30 0.602 0.459 0.193- 25 2.34 28 2.36 7 2.36 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.37 24 2.38
32 0.349 0.308 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 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 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.351 0.537 0.952- 47 1.68 28 2.34 37 2.35 17 2.36
37 0.598 0.539 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.464 0.563- 23 2.36 40 2.38 20 2.38 26 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.599 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.596 0.659 0.743- 77 1.60 75 1.62 56 1.64 74 1.68
43 0.353 0.593 0.523- 11 1.64 26 1.66
44 0.111 0.590 0.212- 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 0.047- 62 1.01 36 1.68
48 0.127 0.599 0.754- 63 0.99 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.715- 65 1.01 21 1.69
51 0.854 0.593 0.527- 66 0.99 5 1.65
52 0.614 0.590 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.045- 70 1.01 16 1.68
56 0.594 0.594 0.744- 42 1.64 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.011 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.027 0.622 0.736- 48 0.99
64 0.933 0.173 0.101- 57 1.00
65 0.184 0.175 0.655- 50 1.01
66 0.939 0.622 0.518- 51 0.99
67 0.513 0.594 0.153- 52 1.01
68 0.433 0.175 0.601- 45 1.00
69 0.683 0.174 0.156- 54 1.00
70 0.761 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.437 0.726 0.651- 74 1.07
74 0.450 0.684 0.644- 73 1.07 42 1.68 11 1.68
75 0.798 0.675 0.718- 42 1.62
76 0.365 0.680 0.393- 11 1.60
77 0.561 0.679 0.881- 42 1.60
78 0.125 0.668 0.546- 11 1.62
79 0.455 0.786 0.639-
80 0.582 0.766 0.512-
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)
0.848475820 0.307181510 0.063061160
0.848956350 0.385274460 0.444905960
0.098452140 0.307081290 0.193118940
0.098702350 0.383349820 0.318088300
0.856081670 0.540970620 0.436806740
0.103285930 0.537520610 0.307481220
0.850795810 0.459011550 0.064462380
0.845214140 0.229344760 0.442133560
0.099529340 0.458526710 0.193135420
0.095099430 0.228587400 0.314033970
0.332991760 0.657113560 0.528583370
0.848916860 0.307709390 0.564647420
0.849433590 0.383912880 0.939049680
0.099096460 0.308362660 0.693849580
0.099429110 0.386656170 0.812195850
0.850999520 0.537869190 0.948867180
0.102362380 0.541709770 0.824547880
0.850123140 0.463977110 0.563024310
0.845142920 0.228498130 0.942572040
0.099163400 0.465407630 0.693400130
0.095282740 0.229446290 0.814809200
0.348297100 0.307051310 0.063039280
0.348693270 0.385521140 0.444750080
0.598286040 0.307136770 0.193108610
0.598950450 0.383589260 0.317908830
0.353935890 0.539769720 0.433891400
0.606644400 0.538296760 0.308603600
0.350376770 0.458054990 0.067080060
0.345139780 0.229294470 0.442022760
0.601885990 0.459017650 0.193249760
0.595139820 0.228640520 0.314089730
0.348690570 0.307836730 0.564137810
0.349194270 0.383693710 0.939375010
0.598552920 0.307923370 0.693490950
0.599141830 0.385814640 0.812382920
0.350500860 0.536501320 0.952286290
0.598246550 0.539144210 0.824889510
0.348769990 0.463870640 0.563338440
0.345167860 0.228452930 0.942655750
0.599239670 0.464085450 0.692474990
0.595090090 0.229277580 0.814733570
0.596436280 0.658886640 0.743020060
0.352977590 0.592822410 0.523333020
0.110984890 0.589790590 0.211914120
0.334250650 0.177986810 0.541080360
0.083922690 0.176883860 0.216065100
0.362916100 0.588780920 0.047380020
0.126689470 0.598657330 0.753762040
0.334077460 0.176901980 0.041013330
0.084290450 0.178555110 0.714582920
0.853751140 0.593378860 0.527227590
0.614356390 0.590194590 0.211985710
0.834054570 0.178087110 0.541316680
0.584220240 0.176984200 0.215992320
0.861688420 0.589988250 0.044897380
0.594087630 0.594238690 0.743669340
0.834100620 0.176934730 0.040930130
0.584207280 0.178299860 0.714789350
0.011284310 0.593298520 0.151356540
0.933236520 0.174781220 0.601505230
0.182814720 0.173355030 0.155843430
0.262380670 0.593848380 0.106375020
0.026891080 0.622055900 0.736277400
0.933010000 0.173448200 0.101173150
0.183564250 0.175022960 0.654516370
0.938778300 0.622298080 0.518300460
0.513059400 0.593982650 0.152787760
0.433365580 0.174517970 0.601252690
0.683099060 0.173522080 0.155723640
0.761499900 0.594242370 0.104834770
0.432962090 0.173447880 0.101269630
0.683426030 0.174911420 0.654628400
0.437372960 0.726029190 0.651486070
0.449809630 0.683935630 0.643808060
0.797543070 0.674943480 0.718349210
0.364628570 0.680178050 0.393189590
0.560540640 0.679413300 0.880578280
0.125402620 0.667753450 0.545825080
0.454748600 0.785524430 0.639431070
0.582133730 0.766067510 0.512496450
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)
0.84847582 0.30718151 0.06306116
0.84895635 0.38527446 0.44490596
0.09845214 0.30708129 0.19311894
0.09870235 0.38334982 0.31808830
0.85608167 0.54097062 0.43680674
0.10328593 0.53752061 0.30748122
0.85079581 0.45901155 0.06446238
0.84521414 0.22934476 0.44213356
0.09952934 0.45852671 0.19313542
0.09509943 0.22858740 0.31403397
0.33299176 0.65711356 0.52858337
0.84891686 0.30770939 0.56464742
0.84943359 0.38391288 0.93904968
0.09909646 0.30836266 0.69384958
0.09942911 0.38665617 0.81219585
0.85099952 0.53786919 0.94886718
0.10236238 0.54170977 0.82454788
0.85012314 0.46397711 0.56302431
0.84514292 0.22849813 0.94257204
0.09916340 0.46540763 0.69340013
0.09528274 0.22944629 0.81480920
0.34829710 0.30705131 0.06303928
0.34869327 0.38552114 0.44475008
0.59828604 0.30713677 0.19310861
0.59895045 0.38358926 0.31790883
0.35393589 0.53976972 0.43389140
0.60664440 0.53829676 0.30860360
0.35037677 0.45805499 0.06708006
0.34513978 0.22929447 0.44202276
0.60188599 0.45901765 0.19324976
0.59513982 0.22864052 0.31408973
0.34869057 0.30783673 0.56413781
0.34919427 0.38369371 0.93937501
0.59855292 0.30792337 0.69349095
0.59914183 0.38581464 0.81238292
0.35050086 0.53650132 0.95228629
0.59824655 0.53914421 0.82488951
0.34876999 0.46387064 0.56333844
0.34516786 0.22845293 0.94265575
0.59923967 0.46408545 0.69247499
0.59509009 0.22927758 0.81473357
0.59643628 0.65888664 0.74302006
0.35297759 0.59282241 0.52333302
0.11098489 0.58979059 0.21191412
0.33425065 0.17798681 0.54108036
0.08392269 0.17688386 0.21606510
0.36291610 0.58878092 0.04738002
0.12668947 0.59865733 0.75376204
0.33407746 0.17690198 0.04101333
0.08429045 0.17855511 0.71458292
0.85375114 0.59337886 0.52722759
0.61435639 0.59019459 0.21198571
0.83405457 0.17808711 0.54131668
0.58422024 0.17698420 0.21599232
0.86168842 0.58998825 0.04489738
0.59408763 0.59423869 0.74366934
0.83410062 0.17693473 0.04093013
0.58420728 0.17829986 0.71478935
0.01128431 0.59329852 0.15135654
0.93323652 0.17478122 0.60150523
0.18281472 0.17335503 0.15584343
0.26238067 0.59384838 0.10637502
0.02689108 0.62205590 0.73627740
0.93301000 0.17344820 0.10117315
0.18356425 0.17502296 0.65451637
0.93877830 0.62229808 0.51830046
0.51305940 0.59398265 0.15278776
0.43336558 0.17451797 0.60125269
0.68309906 0.17352208 0.15572364
0.76149990 0.59424237 0.10483477
0.43296209 0.17344788 0.10126963
0.68342603 0.17491142 0.65462840
0.43737296 0.72602919 0.65148607
0.44980963 0.68393563 0.64380806
0.79754307 0.67494348 0.71834921
0.36462857 0.68017805 0.39318959
0.56054064 0.67941330 0.88057828
0.12540262 0.66775345 0.54582508
0.45474860 0.78552443 0.63943107
0.58213373 0.76606751 0.51249645
position of ions in cartesian coordinates (Angst):
6.50195506 7.77974036 0.68341019
6.50563741 9.75753803 4.82156156
0.75444859 7.77720217 2.09288016
0.75636598 9.70879421 3.44720561
6.56023945 13.70073012 4.73378821
0.79149041 13.61335447 3.33225393
6.51973337 11.62501832 0.69859557
6.47696048 5.80843126 4.79151634
0.76270329 11.61273916 2.09305876
0.72875644 5.78925021 3.40326778
2.55174916 16.64218944 5.72839541
6.50533479 7.79310955 6.11923090
6.50929454 9.72305438 10.17672554
0.75938608 7.80965440 7.51942830
0.76193521 9.79253149 8.80197760
6.52129442 13.62218268 10.28312034
0.78441315 13.71944998 8.93583976
6.51457863 11.75077708 6.10164083
6.47641471 5.78698934 10.21489827
0.75989905 11.78700672 7.51455749
0.73016116 5.81100263 8.83029915
2.66903551 7.77644289 0.68317307
2.67207140 9.76378550 4.81987225
4.58472575 7.77860726 2.09276821
4.58981719 9.71485832 3.44526065
2.71224612 13.67031588 4.70219391
4.64877670 13.63301140 3.34441745
2.68497223 11.60079229 0.72696405
2.64484065 5.80715761 4.79031558
4.61231253 11.62517281 2.09429789
4.56061595 5.79059554 3.40387207
2.67205071 7.79633459 6.11370812
2.67591061 9.71750364 10.18025122
4.58677088 7.79852885 7.51554173
4.59128376 9.77121874 8.80400492
2.68592314 13.58753973 10.32017412
4.58442314 13.65447409 8.93954209
2.67265931 11.74808060 6.10504514
2.64505583 5.78584460 10.21580545
4.59203352 11.75352092 7.50453151
4.56023487 5.80672985 8.82947953
4.57055086 16.68709482 8.05230158
2.70490257 15.01393892 5.67149600
0.85048831 14.93715444 2.29656842
2.56139616 4.50772955 5.86382854
0.64310797 4.47979602 2.34155367
2.78106237 14.91158334 0.51346960
0.97083408 15.16171527 8.16871521
2.56006898 4.48025493 0.44447212
0.64592615 4.52212243 7.74412090
6.54238036 15.02803168 5.71370247
4.70787445 14.94738623 2.29734426
6.39144358 4.51026977 5.86638960
4.47693812 4.48233725 2.34076493
6.60320453 14.94216042 0.48656458
4.55255292 15.04980791 8.05933799
6.39179646 4.48108436 0.44357046
4.47683881 4.51565791 7.74635803
0.08647280 15.02599698 1.64029018
7.15148478 4.42654413 6.51866857
1.40092748 4.39042416 1.68891577
2.01064931 15.03992284 1.15281375
0.20606904 15.75431213 7.97922962
7.14974893 4.39278380 1.09643973
1.40667120 4.43266649 7.09316408
7.19395199 15.76044563 5.61695684
3.93162549 15.04332339 1.65580068
3.32092378 4.41987701 6.51593173
5.23465641 4.39465490 1.68761757
5.83544988 15.04990111 1.13612166
3.31783179 4.39277570 1.09748531
5.23716201 4.42984161 7.09437817
3.35163273 18.38756047 7.06032393
3.44693618 17.32149055 6.97711534
6.11165230 17.09375356 7.78493716
2.79418519 17.22632533 4.26109782
4.29547898 17.20695712 9.54305577
0.96097282 16.91165743 5.91524831
3.48478400 19.89434882 6.92968076
4.46094899 19.40157897 5.55405728
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2357
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2097302E+04 (-0.1159868E+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 = 22448.48728874
-Hartree energ DENC = -36633.20470215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67335095
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01073177
eigenvalues EBANDS = -527.75181779
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.30220441 eV
energy without entropy = 2097.29147264 energy(sigma->0) = 2097.29862715
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2236015E+04 (-0.2145261E+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 = 22448.48728874
-Hartree energ DENC = -36633.20470215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67335095
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00402592
eigenvalues EBANDS = -2763.76051870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.71320235 eV
energy without entropy = -138.71722827 energy(sigma->0) = -138.71454432
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3249110E+03 (-0.3191443E+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 = 22448.48728874
-Hartree energ DENC = -36633.20470215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67335095
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03159461
eigenvalues EBANDS = -3088.63587712
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -463.62418129 eV
energy without entropy = -463.59258669 energy(sigma->0) = -463.61364976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1314348E+02 (-0.1309679E+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 = 22448.48728874
-Hartree energ DENC = -36633.20470215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67335095
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02963135
eigenvalues EBANDS = -3101.78131876
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.76765967 eV
energy without entropy = -476.73802832 energy(sigma->0) = -476.75778255
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4665514E+00 (-0.4663305E+00)
number of electron 325.9999922 magnetization
augmentation part 12.3235570 magnetization
Broyden mixing:
rms(total) = 0.43218E+01 rms(broyden)= 0.43187E+01
rms(prec ) = 0.45244E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -36633.20470215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.67335095
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02963311
eigenvalues EBANDS = -3102.24786837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.23421105 eV
energy without entropy = -477.20457794 energy(sigma->0) = -477.22433335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.2357066E+02 (-0.1481594E+02)
number of electron 325.9999912 magnetization
augmentation part 7.8891185 magnetization
Broyden mixing:
rms(total) = 0.42012E+01 rms(broyden)= 0.41991E+01
rms(prec ) = 0.46079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5239
0.5239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37023.63939840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.80192708
PAW double counting = 19946.16150055 -19277.67814366
entropy T*S EENTRO = 0.01874747
eigenvalues EBANDS = -2708.69734576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.66354978 eV
energy without entropy = -453.68229724 energy(sigma->0) = -453.66979893
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1808
total energy-change (2. order) : 0.5501740E-01 (-0.8300282E+01)
number of electron 325.9999956 magnetization
augmentation part 9.5931885 magnetization
Broyden mixing:
rms(total) = 0.21817E+01 rms(broyden)= 0.21786E+01
rms(prec ) = 0.23185E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7568
1.1569 0.3568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37057.71382055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.35805589
PAW double counting = 23445.74082985 -22775.35019903
entropy T*S EENTRO = -0.02076275
eigenvalues EBANDS = -2674.99179874
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -453.60853238 eV
energy without entropy = -453.58776963 energy(sigma->0) = -453.60161146
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.6549463E+01 (-0.9857099E+00)
number of electron 325.9999954 magnetization
augmentation part 9.6379231 magnetization
Broyden mixing:
rms(total) = 0.13682E+01 rms(broyden)= 0.13681E+01
rms(prec ) = 0.15031E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1108
0.3976 0.9488 1.9860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37105.44157162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.16239677
PAW double counting = 28989.29670814 -28319.84491366
entropy T*S EENTRO = -0.01634620
eigenvalues EBANDS = -2624.58450584
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.05906946 eV
energy without entropy = -447.04272326 energy(sigma->0) = -447.05362073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1346803E+00 (-0.2622067E+01)
number of electron 325.9999945 magnetization
augmentation part 8.8242396 magnetization
Broyden mixing:
rms(total) = 0.11985E+01 rms(broyden)= 0.11884E+01
rms(prec ) = 0.12489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8852
1.9631 0.9645 0.3847 0.2285
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37132.12507809
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47306503
PAW double counting = 34792.38214875 -34124.06251687
entropy T*S EENTRO = 0.05048007
eigenvalues EBANDS = -2603.28101163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.19374979 eV
energy without entropy = -447.24422986 energy(sigma->0) = -447.21057648
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.8486040E+00 (-0.3213242E+00)
number of electron 325.9999953 magnetization
augmentation part 8.7873982 magnetization
Broyden mixing:
rms(total) = 0.10914E+01 rms(broyden)= 0.10908E+01
rms(prec ) = 0.11494E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8609
1.8905 0.9658 0.3975 0.5253 0.5253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37132.52408348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.47314367
PAW double counting = 34859.61089148 -34191.03225292
entropy T*S EENTRO = 0.02726175
eigenvalues EBANDS = -2602.26926925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.34514581 eV
energy without entropy = -446.37240756 energy(sigma->0) = -446.35423306
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.8482093E+00 (-0.5780398E-01)
number of electron 325.9999944 magnetization
augmentation part 8.8526812 magnetization
Broyden mixing:
rms(total) = 0.92184E+00 rms(broyden)= 0.92150E+00
rms(prec ) = 0.97641E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9679
1.5120 1.2934 1.2934 0.8909 0.4232 0.3945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37132.19594419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.15090131
PAW double counting = 34436.38967536 -33767.44297643
entropy T*S EENTRO = 0.00674807
eigenvalues EBANDS = -2601.77450362
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.49693656 eV
energy without entropy = -445.50368462 energy(sigma->0) = -445.49918591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.3201677E+00 (-0.5825264E+00)
number of electron 325.9999952 magnetization
augmentation part 9.6597497 magnetization
Broyden mixing:
rms(total) = 0.11256E+01 rms(broyden)= 0.11144E+01
rms(prec ) = 0.12418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9523
2.2329 0.8526 0.8526 0.9820 0.9820 0.3818 0.3818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37139.70128273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.30547221
PAW double counting = 33401.10509978 -32731.35023608
entropy T*S EENTRO = -0.00708162
eigenvalues EBANDS = -2593.89790336
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17676884 eV
energy without entropy = -445.16968722 energy(sigma->0) = -445.17440830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.7708244E+00 (-0.1109428E+00)
number of electron 325.9999958 magnetization
augmentation part 8.9495032 magnetization
Broyden mixing:
rms(total) = 0.56552E+00 rms(broyden)= 0.54951E+00
rms(prec ) = 0.59754E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8846
2.3418 1.0031 1.0031 0.7627 0.7627 0.4830 0.3963 0.3243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37140.35721576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.84660020
PAW double counting = 34592.67526107 -33923.19974917
entropy T*S EENTRO = 0.01705629
eigenvalues EBANDS = -2593.75706004
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40594445 eV
energy without entropy = -444.42300074 energy(sigma->0) = -444.41162988
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2186855E+00 (-0.3174823E-01)
number of electron 325.9999955 magnetization
augmentation part 9.0687729 magnetization
Broyden mixing:
rms(total) = 0.20970E+00 rms(broyden)= 0.20954E+00
rms(prec ) = 0.22448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9334
2.3343 1.2761 1.2761 0.9746 0.6144 0.6144 0.5668 0.3720 0.3720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37144.54865948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85862302
PAW double counting = 34582.17348267 -33912.64837973
entropy T*S EENTRO = -0.02477143
eigenvalues EBANDS = -2589.36671691
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.18725891 eV
energy without entropy = -444.16248748 energy(sigma->0) = -444.17900177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.9811012E-02 (-0.6428012E-02)
number of electron 325.9999954 magnetization
augmentation part 9.1584711 magnetization
Broyden mixing:
rms(total) = 0.91180E-01 rms(broyden)= 0.89226E-01
rms(prec ) = 0.92041E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
2.4676 1.5322 1.5322 1.0155 1.0155 0.6421 0.6421 0.5778 0.3716 0.3716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37147.30850231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85635938
PAW double counting = 34609.57870220 -33939.99325498
entropy T*S EENTRO = -0.03376491
eigenvalues EBANDS = -2586.64615022
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17744790 eV
energy without entropy = -444.14368299 energy(sigma->0) = -444.16619293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.3401797E-01 (-0.3161352E-02)
number of electron 325.9999954 magnetization
augmentation part 9.2176489 magnetization
Broyden mixing:
rms(total) = 0.15649E+00 rms(broyden)= 0.15547E+00
rms(prec ) = 0.17304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0355
2.4442 1.8290 1.1925 1.1925 1.2438 0.9857 0.6106 0.6106 0.5412 0.3702
0.3702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37152.38339420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.02980454
PAW double counting = 34747.14121694 -34077.54441407
entropy T*S EENTRO = -0.05584127
eigenvalues EBANDS = -2581.76800075
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21146587 eV
energy without entropy = -444.15562460 energy(sigma->0) = -444.19285211
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.9725625E-02 (-0.9698999E-03)
number of electron 325.9999955 magnetization
augmentation part 9.1652094 magnetization
Broyden mixing:
rms(total) = 0.53234E-01 rms(broyden)= 0.52594E-01
rms(prec ) = 0.57512E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0734
2.3047 1.9231 1.9231 1.1848 1.1848 0.9078 0.9078 0.6248 0.6248 0.5537
0.3704 0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37153.47565938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.10451889
PAW double counting = 34784.15711658 -34114.55517346
entropy T*S EENTRO = -0.03882235
eigenvalues EBANDS = -2580.76288346
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20174024 eV
energy without entropy = -444.16291789 energy(sigma->0) = -444.18879946
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.5721646E-02 (-0.3878865E-03)
number of electron 325.9999955 magnetization
augmentation part 9.1755453 magnetization
Broyden mixing:
rms(total) = 0.65927E-01 rms(broyden)= 0.65915E-01
rms(prec ) = 0.73671E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
2.4589 2.4589 1.7195 1.2418 1.2418 1.0294 1.0294 0.6217 0.6217 0.7766
0.5451 0.3704 0.3704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37154.47387652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12150778
PAW double counting = 34791.95828992 -34122.35821727
entropy T*S EENTRO = -0.04249694
eigenvalues EBANDS = -2579.78183181
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20746189 eV
energy without entropy = -444.16496495 energy(sigma->0) = -444.19329624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) : 0.1118413E-02 (-0.2337800E-03)
number of electron 325.9999955 magnetization
augmentation part 9.1418262 magnetization
Broyden mixing:
rms(total) = 0.15411E-01 rms(broyden)= 0.13403E-01
rms(prec ) = 0.14677E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1158
2.7827 1.9966 1.9966 1.2066 1.2066 1.1650 1.1650 0.7892 0.7892 0.6215
0.6215 0.5403 0.3703 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37155.54551195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17962015
PAW double counting = 34814.06055670 -34144.47238036
entropy T*S EENTRO = -0.03003136
eigenvalues EBANDS = -2578.76775960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20634347 eV
energy without entropy = -444.17631211 energy(sigma->0) = -444.19633302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3043368E-02 (-0.8706194E-04)
number of electron 325.9999955 magnetization
augmentation part 9.1469647 magnetization
Broyden mixing:
rms(total) = 0.63811E-02 rms(broyden)= 0.63591E-02
rms(prec ) = 0.75731E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1194
2.8696 2.2504 1.5318 1.2949 1.2949 1.2681 1.2681 0.9132 0.9132 0.6211
0.6211 0.3703 0.3703 0.5403 0.6641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37156.01178965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19220092
PAW double counting = 34820.03868839 -34150.45444338
entropy T*S EENTRO = -0.03196839
eigenvalues EBANDS = -2578.31123769
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.20938684 eV
energy without entropy = -444.17741845 energy(sigma->0) = -444.19873071
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.9494087E-03 (-0.3258865E-04)
number of electron 325.9999955 magnetization
augmentation part 9.1504247 magnetization
Broyden mixing:
rms(total) = 0.10824E-01 rms(broyden)= 0.10792E-01
rms(prec ) = 0.12419E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1313
2.9193 2.0678 2.0678 1.3545 1.3545 1.1366 1.1366 0.9734 0.9734 0.6213
0.6213 0.7968 0.7968 0.5408 0.3703 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37156.42551482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19743717
PAW double counting = 34821.37785504 -34151.79734696
entropy T*S EENTRO = -0.03331503
eigenvalues EBANDS = -2577.89861460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21033625 eV
energy without entropy = -444.17702122 energy(sigma->0) = -444.19923124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.6341489E-03 (-0.1010678E-04)
number of electron 325.9999955 magnetization
augmentation part 9.1449227 magnetization
Broyden mixing:
rms(total) = 0.30477E-02 rms(broyden)= 0.28150E-02
rms(prec ) = 0.37421E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2461
3.5173 2.7770 2.5929 1.2755 1.2755 1.2824 1.2824 1.2580 0.6214 0.6214
0.9244 0.9092 0.7821 0.7821 0.5418 0.3703 0.3703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37156.66119974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.20395635
PAW double counting = 34824.25890828 -34154.68246781
entropy T*S EENTRO = -0.03114819
eigenvalues EBANDS = -2577.66818225
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21097040 eV
energy without entropy = -444.17982221 energy(sigma->0) = -444.20058767
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.2121409E-02 (-0.5306285E-04)
number of electron 325.9999955 magnetization
augmentation part 9.1443431 magnetization
Broyden mixing:
rms(total) = 0.30593E-02 rms(broyden)= 0.30432E-02
rms(prec ) = 0.34740E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2064
3.6813 2.8384 2.2154 1.4292 1.3143 1.3143 1.2016 1.2016 0.6214 0.6214
0.8934 0.8934 0.7874 0.7874 0.3703 0.3703 0.5412 0.6331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37157.57680483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21562818
PAW double counting = 34824.13636965 -34154.56610158
entropy T*S EENTRO = -0.03084974
eigenvalues EBANDS = -2576.76049644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21309181 eV
energy without entropy = -444.18224207 energy(sigma->0) = -444.20280856
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9040889E-04 (-0.7266748E-05)
number of electron 325.9999955 magnetization
augmentation part 9.1437008 magnetization
Broyden mixing:
rms(total) = 0.49720E-02 rms(broyden)= 0.49620E-02
rms(prec ) = 0.55333E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
4.1125 2.7838 2.2742 1.3363 1.3363 1.0131 1.0131 1.1422 1.1039 1.1039
0.6212 0.6212 0.3703 0.3703 0.9269 0.9269 0.5424 0.6879 0.6879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37157.61339742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21440947
PAW double counting = 34824.58422130 -34155.01363281
entropy T*S EENTRO = -0.03046796
eigenvalues EBANDS = -2576.72347776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21318222 eV
energy without entropy = -444.18271426 energy(sigma->0) = -444.20302623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1712
total energy-change (2. order) :-0.2108761E-03 (-0.5233044E-05)
number of electron 325.9999955 magnetization
augmentation part 9.1439118 magnetization
Broyden mixing:
rms(total) = 0.40397E-02 rms(broyden)= 0.40394E-02
rms(prec ) = 0.45402E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2564
4.8942 2.8106 2.0854 1.6184 1.4840 1.4840 1.0376 1.0376 1.0967 1.0967
0.9285 0.9285 0.6214 0.6214 0.3703 0.3703 0.7227 0.7227 0.5418 0.6556
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37157.76717608
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21605326
PAW double counting = 34827.58582674 -34158.01517450
entropy T*S EENTRO = -0.03056620
eigenvalues EBANDS = -2576.57151926
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21339309 eV
energy without entropy = -444.18282689 energy(sigma->0) = -444.20320436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1400
total energy-change (2. order) :-0.1511167E-03 (-0.2620260E-05)
number of electron 325.9999955 magnetization
augmentation part 9.1448875 magnetization
Broyden mixing:
rms(total) = 0.19009E-02 rms(broyden)= 0.18864E-02
rms(prec ) = 0.21130E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
5.4716 2.7411 2.3165 2.3165 1.4481 1.4481 1.2242 1.2242 1.0154 1.0154
0.6214 0.6214 0.3703 0.3703 0.9232 0.9232 0.5419 0.7860 0.7860 0.7328
0.7328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37157.87986480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21536473
PAW double counting = 34828.01105853 -34158.43938908
entropy T*S EENTRO = -0.03098288
eigenvalues EBANDS = -2576.45889366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21354421 eV
energy without entropy = -444.18256133 energy(sigma->0) = -444.20321658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1237020E-03 (-0.1773986E-05)
number of electron 325.9999955 magnetization
augmentation part 9.1460391 magnetization
Broyden mixing:
rms(total) = 0.12383E-02 rms(broyden)= 0.12004E-02
rms(prec ) = 0.12923E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
6.5314 2.7395 2.4489 2.4489 1.7191 1.3125 1.3125 1.0364 1.0364 1.1026
0.9232 0.9232 0.6214 0.6214 0.8923 0.8923 0.3703 0.3703 0.7544 0.7544
0.5420 0.6817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37157.95663209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21337595
PAW double counting = 34828.09633365 -34158.52301915
entropy T*S EENTRO = -0.03144911
eigenvalues EBANDS = -2576.38144010
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21366791 eV
energy without entropy = -444.18221880 energy(sigma->0) = -444.20318487
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1088
total energy-change (2. order) :-0.4365817E-04 (-0.4938274E-06)
number of electron 325.9999955 magnetization
augmentation part 9.1462208 magnetization
Broyden mixing:
rms(total) = 0.12930E-02 rms(broyden)= 0.12890E-02
rms(prec ) = 0.14211E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3921
6.7692 2.9921 2.3506 2.3506 2.1547 1.3678 1.3678 1.0633 1.0633 1.0619
1.0619 1.0106 1.0106 0.6214 0.6214 0.3703 0.3703 0.8990 0.5419 0.7597
0.7597 0.7256 0.7256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37157.98374726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21242726
PAW double counting = 34827.13343042 -34157.55975006
entropy T*S EENTRO = -0.03150317
eigenvalues EBANDS = -2576.35373170
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21371157 eV
energy without entropy = -444.18220840 energy(sigma->0) = -444.20321051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2979097E-04 (-0.4827138E-06)
number of electron 325.9999955 magnetization
augmentation part 9.1462608 magnetization
Broyden mixing:
rms(total) = 0.10713E-02 rms(broyden)= 0.10712E-02
rms(prec ) = 0.11999E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
7.0665 3.0757 2.5136 2.3592 2.3592 1.3526 1.3526 1.0747 1.0747 1.1610
1.1610 0.6214 0.6214 0.9729 0.9729 0.3703 0.3703 0.9189 0.9189 0.5419
0.7389 0.7389 0.8026 0.7100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37158.00454968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21177430
PAW double counting = 34825.88797538 -34156.31396936
entropy T*S EENTRO = -0.03148073
eigenvalues EBANDS = -2576.33265423
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21374136 eV
energy without entropy = -444.18226063 energy(sigma->0) = -444.20324779
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1453083E-04 (-0.1257145E-06)
number of electron 325.9999955 magnetization
augmentation part 9.1460638 magnetization
Broyden mixing:
rms(total) = 0.57410E-03 rms(broyden)= 0.57150E-03
rms(prec ) = 0.64151E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4346
7.3665 3.1104 2.8263 2.2631 2.2631 1.5140 1.5140 1.2613 1.2613 1.0993
1.0993 1.0333 1.0333 0.6214 0.6214 0.3703 0.3703 0.9442 0.9442 0.5419
0.7500 0.7500 0.7768 0.7642 0.7642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37158.01851684
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21207277
PAW double counting = 34825.57505876 -34156.00115101
entropy T*S EENTRO = -0.03138984
eigenvalues EBANDS = -2576.31899269
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21375589 eV
energy without entropy = -444.18236605 energy(sigma->0) = -444.20329261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1470549E-04 (-0.6683010E-07)
number of electron 325.9999955 magnetization
augmentation part 9.1458896 magnetization
Broyden mixing:
rms(total) = 0.20147E-03 rms(broyden)= 0.19459E-03
rms(prec ) = 0.22192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4503
7.5051 3.6134 2.7244 2.3536 2.0540 2.0540 1.2963 1.2963 1.0849 1.0849
1.1582 1.1582 1.1201 0.6214 0.6214 0.3703 0.3703 0.9701 0.9701 0.8967
0.8967 0.5419 0.7369 0.7369 0.7363 0.7363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37158.02873890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21196684
PAW double counting = 34825.29054569 -34155.71650442
entropy T*S EENTRO = -0.03132520
eigenvalues EBANDS = -2576.30887756
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21377060 eV
energy without entropy = -444.18244540 energy(sigma->0) = -444.20332886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6984003E-05 (-0.3713160E-07)
number of electron 325.9999955 magnetization
augmentation part 9.1458896 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22448.48728874
-Hartree energ DENC = -37158.03067636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21171051
PAW double counting = 34825.14043833 -34155.56627880
entropy T*S EENTRO = -0.03129514
eigenvalues EBANDS = -2576.30683908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.21377758 eV
energy without entropy = -444.18248244 energy(sigma->0) = -444.20334587
--------------------------------------------------------------------------------------------------------
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 -89.7199 2 -89.7446 3 -89.7162 4 -89.7208 5 -89.8367
6 -89.8595 7 -89.5797 8 -90.0595 9 -89.5801 10 -90.0534
11 -90.3704 12 -89.6852 13 -89.7261 14 -89.6969 15 -89.7668
16 -89.8297 17 -89.8075 18 -89.6933 19 -90.0544 20 -89.6996
21 -90.0618 22 -89.7115 23 -89.7596 24 -89.7165 25 -89.7199
26 -89.9698 27 -89.8498 28 -89.5493 29 -90.0640 30 -89.5780
31 -90.0524 32 -89.6949 33 -89.7222 34 -89.6934 35 -89.7637
36 -89.7721 37 -89.9273 38 -89.7143 39 -90.0476 40 -89.7260
41 -90.0597 42 -90.2993 43 -76.5095 44 -76.6649 45 -76.8477
46 -76.8516 47 -76.5938 48 -76.3965 49 -76.8477 50 -76.8491
51 -76.3585 52 -76.6197 53 -76.8416 54 -76.8486 55 -76.6503
56 -76.4376 57 -76.8536 58 -76.8433 59 -39.8526 60 -40.1568
61 -40.1881 62 -39.8158 63 -40.1767 64 -40.1875 65 -40.1579
66 -40.1113 67 -39.7816 68 -40.1638 69 -40.1844 70 -39.8122
71 -40.1848 72 -40.1536 73 -37.8305 74 -68.0373 75 -80.5994
76 -80.3783 77 -80.3778 78 -80.8351 79 -79.3311 80 -78.8802
E-fermi : -0.7451 XC(G=0): -5.5522 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1146 2.00000
2 -24.9197 2.00000
3 -24.4206 2.00000
4 -24.3628 2.00000
5 -22.9587 2.00000
6 -21.5864 2.00000
7 -21.5431 2.00000
8 -21.4460 2.00000
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10 -21.0560 2.00000
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14 -20.8469 2.00000
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16 -20.6918 2.00000
17 -20.6176 2.00000
18 -20.6072 2.00000
19 -20.5688 2.00000
20 -20.5565 2.00000
21 -20.4617 2.00000
22 -20.2902 2.00000
23 -16.0638 2.00000
24 -12.2262 2.00000
25 -11.5494 2.00000
26 -11.2280 2.00000
27 -11.1523 2.00000
28 -10.8076 2.00000
29 -10.7972 2.00000
30 -10.6003 2.00000
31 -10.4834 2.00000
32 -10.3059 2.00000
33 -10.2720 2.00000
34 -10.1797 2.00000
35 -10.1620 2.00000
36 -10.0794 2.00000
37 -10.0506 2.00000
38 -9.9407 2.00000
39 -9.9211 2.00000
40 -9.8991 2.00000
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42 -9.5475 2.00000
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44 -9.4885 2.00000
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48 -9.0332 2.00000
49 -8.9428 2.00000
50 -8.7496 2.00000
51 -8.7102 2.00000
52 -8.5757 2.00000
53 -8.5381 2.00000
54 -8.3343 2.00000
55 -8.2057 2.00000
56 -8.0070 2.00000
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58 -7.8232 2.00000
59 -7.6789 2.00000
60 -7.6596 2.00000
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62 -7.5082 2.00000
63 -7.4398 2.00000
64 -7.4263 2.00000
65 -7.0124 2.00000
66 -6.9508 2.00000
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69 -6.8462 2.00000
70 -6.7914 2.00000
71 -6.7629 2.00000
72 -6.7140 2.00000
73 -6.6544 2.00000
74 -6.6490 2.00000
75 -6.5871 2.00000
76 -6.5160 2.00000
77 -6.3836 2.00000
78 -6.2510 2.00000
79 -6.1752 2.00000
80 -6.1062 2.00000
81 -5.8797 2.00000
82 -5.7281 2.00000
83 -5.6682 2.00000
84 -5.6182 2.00000
85 -5.5950 2.00000
86 -5.5739 2.00000
87 -5.5043 2.00000
88 -5.5013 2.00000
89 -5.4337 2.00000
90 -5.4045 2.00000
91 -5.3689 2.00000
92 -5.2244 2.00000
93 -5.2200 2.00000
94 -5.0613 2.00000
95 -5.0080 2.00000
96 -4.9319 2.00000
97 -4.8778 2.00000
98 -4.8715 2.00000
99 -4.8599 2.00000
100 -4.8024 2.00000
101 -4.7321 2.00000
102 -4.6498 2.00000
103 -4.6423 2.00000
104 -4.5766 2.00000
105 -4.5741 2.00000
106 -4.5575 2.00000
107 -4.5086 2.00000
108 -4.5015 2.00000
109 -4.4379 2.00000
110 -4.4072 2.00000
111 -4.3913 2.00000
112 -4.3581 2.00000
113 -4.3023 2.00000
114 -4.2856 2.00000
115 -4.2752 2.00000
116 -4.2416 2.00000
117 -4.0966 2.00000
118 -4.0678 2.00000
119 -3.9863 2.00000
120 -3.9802 2.00000
121 -3.9380 2.00000
122 -3.9316 2.00000
123 -3.8626 2.00000
124 -3.6307 2.00000
125 -3.6034 2.00000
126 -3.5876 2.00000
127 -3.5685 2.00000
128 -3.4816 2.00000
129 -3.4432 2.00000
130 -3.4084 2.00000
131 -3.3715 2.00000
132 -3.3521 2.00000
133 -3.3230 2.00000
134 -3.3167 2.00000
135 -3.2011 2.00000
136 -3.0576 2.00000
137 -3.0185 2.00000
138 -2.5243 2.00000
139 -2.4975 2.00000
140 -2.4248 2.00000
141 -2.3295 2.00000
142 -2.2805 2.00000
143 -2.1961 2.00000
144 -2.1948 2.00000
145 -2.1831 2.00000
146 -2.1602 2.00000
147 -2.1143 2.00000
148 -2.1106 2.00000
149 -2.0887 2.00000
150 -2.0327 2.00000
151 -1.9904 2.00000
152 -1.9353 2.00000
153 -1.9143 2.00000
154 -1.8338 2.00000
155 -1.8157 2.00000
156 -1.6980 2.00000
157 -1.6508 2.00000
158 -1.6076 2.00000
159 -1.5178 2.00000
160 -1.3191 2.00038
161 -1.0718 2.04305
162 -0.8451 1.73991
163 -0.6932 0.57656
164 -0.5278 -0.06390
165 0.4402 -0.00000
166 0.7612 -0.00000
167 0.7661 -0.00000
168 0.8356 -0.00000
169 0.8380 -0.00000
170 0.8437 -0.00000
171 1.0130 -0.00000
172 1.0392 -0.00000
173 1.0766 -0.00000
174 1.1273 -0.00000
175 1.1872 -0.00000
176 1.3401 -0.00000
177 1.3545 -0.00000
178 1.4992 -0.00000
179 1.6833 -0.00000
180 1.7084 -0.00000
181 1.8283 -0.00000
182 1.8303 -0.00000
183 2.1941 -0.00000
184 2.2094 -0.00000
185 2.2769 -0.00000
186 2.3541 -0.00000
187 2.3634 -0.00000
188 2.4058 -0.00000
189 2.5274 -0.00000
190 2.5726 -0.00000
191 2.5950 -0.00000
192 2.6189 -0.00000
193 2.6437 -0.00000
194 2.6782 -0.00000
195 2.6816 -0.00000
196 2.9397 -0.00000
197 2.9472 -0.00000
198 3.0177 -0.00000
199 3.1093 -0.00000
200 3.2800 -0.00000
201 3.3062 -0.00000
202 3.3137 -0.00000
203 3.3260 -0.00000
204 3.3379 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1134 2.00000
2 -24.9198 2.00000
3 -24.4200 2.00000
4 -24.3622 2.00000
5 -22.9584 2.00000
6 -21.4295 2.00000
7 -21.4278 2.00000
8 -21.3966 2.00000
9 -21.3945 2.00000
10 -21.2883 2.00000
11 -21.2553 2.00000
12 -20.7378 2.00000
13 -20.7362 2.00000
14 -20.6977 2.00000
15 -20.6955 2.00000
16 -20.6924 2.00000
17 -20.6906 2.00000
18 -20.6269 2.00000
19 -20.5629 2.00000
20 -20.4746 2.00000
21 -20.4654 2.00000
22 -20.4209 2.00000
23 -16.0633 2.00000
24 -11.7004 2.00000
25 -11.6900 2.00000
26 -11.0826 2.00000
27 -11.0556 2.00000
28 -10.8465 2.00000
29 -10.8040 2.00000
30 -10.6957 2.00000
31 -10.6813 2.00000
32 -10.6046 2.00000
33 -10.4927 2.00000
34 -10.4254 2.00000
35 -10.3729 2.00000
36 -10.2140 2.00000
37 -10.1687 2.00000
38 -10.1524 2.00000
39 -10.1029 2.00000
40 -9.6189 2.00000
41 -9.5904 2.00000
42 -9.5420 2.00000
43 -9.4659 2.00000
44 -9.4259 2.00000
45 -9.3327 2.00000
46 -9.2680 2.00000
47 -9.2648 2.00000
48 -9.1986 2.00000
49 -9.1555 2.00000
50 -8.5742 2.00000
51 -8.5424 2.00000
52 -8.5162 2.00000
53 -8.3213 2.00000
54 -8.3181 2.00000
55 -8.2353 2.00000
56 -8.1450 2.00000
57 -7.9280 2.00000
58 -7.8289 2.00000
59 -7.6439 2.00000
60 -7.4159 2.00000
61 -7.4063 2.00000
62 -7.3502 2.00000
63 -7.3310 2.00000
64 -7.2204 2.00000
65 -7.2079 2.00000
66 -6.9607 2.00000
67 -6.8834 2.00000
68 -6.7803 2.00000
69 -6.7381 2.00000
70 -6.6611 2.00000
71 -6.5683 2.00000
72 -6.5003 2.00000
73 -6.4911 2.00000
74 -6.3793 2.00000
75 -6.2326 2.00000
76 -5.9629 2.00000
77 -5.8980 2.00000
78 -5.8535 2.00000
79 -5.8151 2.00000
80 -5.7628 2.00000
81 -5.7327 2.00000
82 -5.6905 2.00000
83 -5.6185 2.00000
84 -5.5290 2.00000
85 -5.5224 2.00000
86 -5.4499 2.00000
87 -5.4087 2.00000
88 -5.3722 2.00000
89 -5.3274 2.00000
90 -5.3047 2.00000
91 -5.2613 2.00000
92 -5.2467 2.00000
93 -5.2094 2.00000
94 -5.1457 2.00000
95 -5.1031 2.00000
96 -5.0605 2.00000
97 -5.0143 2.00000
98 -4.8735 2.00000
99 -4.8629 2.00000
100 -4.8420 2.00000
101 -4.8207 2.00000
102 -4.7766 2.00000
103 -4.7643 2.00000
104 -4.7499 2.00000
105 -4.6950 2.00000
106 -4.6604 2.00000
107 -4.5585 2.00000
108 -4.5417 2.00000
109 -4.5089 2.00000
110 -4.4280 2.00000
111 -4.4174 2.00000
112 -4.3863 2.00000
113 -4.3488 2.00000
114 -4.3163 2.00000
115 -4.2165 2.00000
116 -4.1993 2.00000
117 -4.1722 2.00000
118 -4.1454 2.00000
119 -4.0813 2.00000
120 -4.0537 2.00000
121 -3.9448 2.00000
122 -3.9246 2.00000
123 -3.8405 2.00000
124 -3.8133 2.00000
125 -3.7692 2.00000
126 -3.7166 2.00000
127 -3.6978 2.00000
128 -3.6787 2.00000
129 -3.5552 2.00000
130 -3.5122 2.00000
131 -3.4466 2.00000
132 -3.3421 2.00000
133 -3.2934 2.00000
134 -3.2421 2.00000
135 -3.2081 2.00000
136 -3.1767 2.00000
137 -3.1237 2.00000
138 -3.1143 2.00000
139 -2.9666 2.00000
140 -2.9487 2.00000
141 -2.9388 2.00000
142 -2.8930 2.00000
143 -2.7700 2.00000
144 -2.7389 2.00000
145 -2.5629 2.00000
146 -2.4891 2.00000
147 -2.2752 2.00000
148 -2.2025 2.00000
149 -2.1980 2.00000
150 -2.0855 2.00000
151 -2.0834 2.00000
152 -2.0383 2.00000
153 -2.0245 2.00000
154 -1.9117 2.00000
155 -1.9096 2.00000
156 -1.9055 2.00000
157 -1.7976 2.00000
158 -1.7945 2.00000
159 -1.7476 2.00000
160 -1.7122 2.00000
161 -1.6511 2.00000
162 -1.5740 2.00000
163 -1.5412 2.00000
164 -0.6923 0.56961
165 0.5048 -0.00000
166 0.5150 -0.00000
167 0.9772 -0.00000
168 0.9796 -0.00000
169 1.6778 -0.00000
170 1.7015 -0.00000
171 1.7433 -0.00000
172 1.7456 -0.00000
173 1.7640 -0.00000
174 1.7836 -0.00000
175 1.9186 -0.00000
176 1.9295 -0.00000
177 2.1203 -0.00000
178 2.1320 -0.00000
179 2.3229 -0.00000
180 2.3316 -0.00000
181 2.3875 -0.00000
182 2.4005 -0.00000
183 2.4965 -0.00000
184 2.5059 -0.00000
185 2.5129 -0.00000
186 2.5260 -0.00000
187 2.5438 -0.00000
188 2.5552 -0.00000
189 2.7324 -0.00000
190 2.7385 -0.00000
191 2.7699 -0.00000
192 2.7817 -0.00000
193 2.9344 -0.00000
194 2.9684 -0.00000
195 3.4635 -0.00000
196 3.4726 -0.00000
197 3.5488 -0.00000
198 3.5571 -0.00000
199 3.6265 -0.00000
200 3.6299 -0.00000
201 3.6496 -0.00000
202 3.6546 -0.00000
203 3.7495 -0.00000
204 3.7636 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1139 2.00000
2 -24.9192 2.00000
3 -24.4203 2.00000
4 -24.3624 2.00000
5 -22.9584 2.00000
6 -21.5696 2.00000
7 -21.5609 2.00000
8 -21.4456 2.00000
9 -21.0559 2.00000
10 -21.0555 2.00000
11 -21.0536 2.00000
12 -21.0498 2.00000
13 -20.8671 2.00000
14 -20.8468 2.00000
15 -20.7056 2.00000
16 -20.6911 2.00000
17 -20.6047 2.00000
18 -20.5956 2.00000
19 -20.5768 2.00000
20 -20.5691 2.00000
21 -20.4558 2.00000
22 -20.2936 2.00000
23 -16.0637 2.00000
24 -11.9753 2.00000
25 -11.9479 2.00000
26 -11.3365 2.00000
27 -11.2998 2.00000
28 -10.6966 2.00000
29 -10.6438 2.00000
30 -10.3233 2.00000
31 -10.2384 2.00000
32 -10.2007 2.00000
33 -10.1970 2.00000
34 -10.1294 2.00000
35 -10.0629 2.00000
36 -10.0271 2.00000
37 -10.0130 2.00000
38 -9.9905 2.00000
39 -9.9541 2.00000
40 -9.9321 2.00000
41 -9.9094 2.00000
42 -9.6081 2.00000
43 -9.5687 2.00000
44 -9.5182 2.00000
45 -9.5104 2.00000
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48 -9.1554 2.00000
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50 -8.7190 2.00000
51 -8.6587 2.00000
52 -8.6429 2.00000
53 -8.6137 2.00000
54 -8.2148 2.00000
55 -8.1456 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28396.52128-33871.56707 27923.46756 137.18766 -137.34900 -98.96993
Hartree 32835.85945-27588.88871 31911.08405 118.64171 -137.54472 -68.67794
E(xc) -1327.71915 -1329.15856 -1327.17993 0.14746 -0.03753 -0.15073
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Kinetic 4562.01169 4551.86513 4503.48747 17.48741 -10.14245 11.18471
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5091485 -18.2407311 -20.3708549 0.0908690 -1.3956924 -1.0801919
in kB -3.4348763 -13.8950081 -15.5176453 0.0692201 -1.0631787 -0.8228439
external PRESSURE = -10.9491766 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.262E+02 0.622E+03 -.499E+02 -.500E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.656E+01 -.154E-04 -.294E-04 -.433E-03
-.216E+01 -.431E+03 0.863E+01 0.251E+02 0.451E+03 -.151E+02 -.229E+02 -.206E+02 0.651E+01 0.138E-04 -.668E-03 0.329E-04
-.194E+02 -.357E+03 -.805E+02 0.533E+02 0.364E+03 0.727E+02 -.343E+02 -.680E+01 0.757E+01 -.269E-04 -.360E-03 -.204E-03
0.263E+02 0.622E+03 0.505E+02 -.501E+02 -.643E+03 -.569E+02 0.238E+02 0.209E+02 0.646E+01 -.784E-05 -.301E-03 -.366E-04
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.565E+02 0.237E+02 0.206E+02 -.603E+01 -.106E-04 -.600E-04 0.202E-03
0.428E+02 -.310E+03 0.431E+02 -.685E+02 0.309E+03 -.196E+02 0.257E+02 0.976E+00 -.235E+02 -.299E-04 -.134E-03 0.113E-03
-.465E+02 -.444E+03 -.251E+02 0.686E+02 0.466E+03 0.311E+02 -.221E+02 -.215E+02 -.607E+01 -.109E-03 -.589E-03 0.190E-04
0.258E+02 0.620E+03 0.502E+02 -.495E+02 -.641E+03 -.564E+02 0.236E+02 0.209E+02 0.628E+01 -.411E-04 0.182E-03 0.270E-03
0.261E+02 0.622E+03 -.499E+02 -.499E+02 -.643E+03 0.564E+02 0.238E+02 0.210E+02 -.652E+01 -.310E-04 -.552E-04 -.431E-03
-.455E+02 -.451E+03 0.613E+01 0.679E+02 0.472E+03 -.125E+02 -.224E+02 -.210E+02 0.631E+01 -.148E-03 -.762E-03 -.255E-04
-.545E+01 -.202E+03 -.103E+02 0.434E+01 0.197E+03 -.703E+01 0.109E+01 0.506E+01 0.173E+02 0.296E-04 -.356E-03 -.169E-03
0.261E+02 0.622E+03 0.506E+02 -.499E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.646E+01 -.295E-04 -.297E-03 -.439E-04
0.260E+02 0.619E+03 -.506E+02 -.497E+02 -.639E+03 0.567E+02 0.236E+02 0.207E+02 -.607E+01 -.145E-04 -.749E-04 0.195E-03
0.396E+02 -.846E+02 0.311E+02 -.447E+02 0.855E+02 -.355E+02 0.507E+01 -.841E+00 0.448E+01 -.259E-04 -.985E-04 -.677E-05
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.109E+03 0.356E+02 -.528E+01 0.817E+00 -.467E+01 -.408E-05 0.195E-04 0.460E-04
-.417E+02 0.109E+03 0.313E+02 0.470E+02 -.110E+03 -.360E+02 -.530E+01 0.863E+00 0.471E+01 -.214E-06 -.250E-04 -.543E-04
0.423E+02 -.863E+02 -.289E+02 -.475E+02 0.874E+02 0.333E+02 0.517E+01 -.112E+01 -.442E+01 -.614E-04 -.906E-04 0.567E-04
0.504E+02 -.114E+03 -.724E+01 -.562E+02 0.119E+03 0.568E+01 0.599E+01 -.498E+01 0.162E+01 -.604E-04 -.265E-04 -.497E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.529E+01 0.854E+00 -.471E+01 0.475E-05 -.391E-04 -.343E-04
-.412E+02 0.109E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.856E+00 0.466E+01 -.447E-05 0.821E-05 0.530E-04
-.302E+02 -.120E+03 0.269E+02 0.352E+02 0.125E+03 -.275E+02 -.511E+01 -.604E+01 0.578E+00 -.296E-04 -.621E-04 0.283E-04
0.378E+02 -.822E+02 0.289E+02 -.430E+02 0.831E+02 -.333E+02 0.515E+01 -.895E+00 0.438E+01 -.369E-04 -.851E-04 -.175E-04
-.413E+02 0.109E+03 -.309E+02 0.466E+02 -.110E+03 0.356E+02 -.528E+01 0.848E+00 -.468E+01 -.125E-04 0.186E-04 0.362E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.110E+03 -.360E+02 -.529E+01 0.850E+00 0.471E+01 -.688E-05 -.272E-04 -.515E-04
0.352E+02 -.850E+02 -.331E+02 -.403E+02 0.860E+02 0.376E+02 0.509E+01 -.971E+00 -.442E+01 -.860E-04 -.932E-04 0.546E-04
-.416E+02 0.109E+03 -.312E+02 0.469E+02 -.110E+03 0.359E+02 -.530E+01 0.849E+00 -.471E+01 0.448E-06 -.403E-04 -.386E-04
-.412E+02 0.109E+03 0.306E+02 0.464E+02 -.109E+03 -.353E+02 -.527E+01 0.831E+00 0.467E+01 -.807E-05 0.534E-05 0.533E-04
0.220E+02 -.133E+03 -.256E+02 -.224E+02 0.138E+03 0.258E+02 0.522E+00 -.566E+01 -.449E+00 0.601E-04 0.252E-04 -.927E-04
0.294E+02 -.478E+03 -.406E+02 -.308E+02 0.477E+03 0.418E+02 0.118E+01 0.129E+00 -.107E+01 0.198E-03 -.841E-04 -.345E-03
-.209E+03 -.756E+03 -.557E+02 0.250E+03 0.770E+03 0.476E+02 -.411E+02 -.142E+02 0.810E+01 -.213E-04 -.230E-03 -.404E-03
-.243E+02 -.753E+03 0.340E+03 0.319E+02 0.773E+03 -.383E+03 -.738E+01 -.194E+02 0.434E+02 0.260E-03 -.141E-03 0.490E-03
0.423E+02 -.787E+03 -.328E+03 -.508E+02 0.803E+03 0.372E+03 0.854E+01 -.162E+02 -.435E+02 0.125E-03 -.343E-03 -.564E-03
0.198E+03 -.741E+03 0.487E+02 -.237E+03 0.753E+03 -.429E+02 0.392E+02 -.115E+02 -.581E+01 -.583E-04 -.303E-03 0.125E-03
0.115E+03 -.837E+03 -.167E+03 -.119E+03 0.850E+03 0.172E+03 0.396E+01 -.129E+02 -.589E+01 0.104E-02 0.205E-03 -.112E-02
-.181E+03 -.727E+03 0.260E+03 0.187E+03 0.727E+03 -.268E+03 -.637E+01 0.109E+01 0.881E+01 0.415E-03 0.819E-04 -.203E-03
-----------------------------------------------------------------------------------------------
-.683E+02 0.988E+01 0.111E+02 -.114E-12 0.114E-12 -.568E-13 0.683E+02 -.986E+01 -.112E+02 0.144E-02 0.311E-02 -.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50196 7.77974 0.68341 -0.005216 0.020494 -0.000222
6.50564 9.75754 4.82156 -0.020472 -0.013365 -0.000023
0.75445 7.77720 2.09288 -0.002764 0.006783 0.005831
0.75637 9.70879 3.44721 -0.019053 -0.011555 -0.004848
6.56024 13.70073 4.73379 -0.029240 -0.064805 -0.039086
0.79149 13.61335 3.33225 0.022430 -0.001528 0.032282
6.51973 11.62502 0.69860 -0.017947 -0.030173 0.003897
6.47696 5.80843 4.79152 -0.001253 0.004152 0.002490
0.76270 11.61274 2.09306 0.013523 -0.021526 0.010307
0.72876 5.78925 3.40327 0.002383 0.008882 -0.002273
2.55175 16.64219 5.72840 -0.155153 0.057978 0.011110
6.50533 7.79311 6.11923 0.003482 0.009002 -0.005761
6.50929 9.72305 10.17673 -0.002259 -0.027595 0.009104
0.75939 7.80965 7.51943 -0.007559 -0.012320 -0.003842
0.76194 9.79253 8.80198 0.006228 -0.041552 0.010763
6.52129 13.62218 10.28312 0.029276 -0.020437 0.021128
0.78441 13.71945 8.93584 -0.014595 -0.217753 0.099705
6.51458 11.75078 6.10164 -0.010052 0.000158 -0.015416
6.47641 5.78699 10.21490 0.002691 0.019795 0.006265
0.75990 11.78701 7.51456 -0.013584 0.012398 0.036537
0.73016 5.81100 8.83030 0.001775 0.009625 -0.003810
2.66904 7.77644 0.68317 0.006490 0.006465 0.001188
2.67207 9.76379 4.81987 0.021342 -0.040717 -0.036927
4.58473 7.77861 2.09277 0.001833 0.031607 0.010028
4.58982 9.71486 3.44526 0.020712 -0.011577 -0.007675
2.71225 13.67032 4.70219 0.025421 0.168748 0.137663
4.64878 13.63301 3.34442 -0.040660 0.024965 0.029837
2.68497 11.60079 0.72696 0.018734 0.001068 -0.012752
2.64484 5.80716 4.79032 0.003697 0.004971 -0.002815
4.61231 11.62517 2.09430 -0.010977 0.002385 0.051527
4.56062 5.79060 3.40387 0.004773 0.017770 -0.008298
2.67205 7.79633 6.11371 -0.004386 -0.016072 0.011916
2.67591 9.71750 10.18025 0.001652 -0.011917 0.008775
4.58677 7.79853 7.51554 0.008193 -0.003987 -0.004446
4.59128 9.77122 8.80400 0.004479 -0.012293 0.009121
2.68592 13.58754 10.32017 -0.033855 0.009961 -0.011940
4.58442 13.65447 8.93954 0.007114 0.205657 -0.125404
2.67266 11.74808 6.10505 0.011367 0.021399 -0.006944
2.64506 5.78584 10.21581 -0.001279 0.007330 0.007177
4.59203 11.75352 7.50453 0.028119 -0.004940 0.012272
4.56023 5.80673 8.82948 0.001593 -0.002449 0.004404
4.57055 16.68709 8.05230 0.082680 -0.075001 0.169436
2.70490 15.01394 5.67150 0.142406 -0.161794 -0.205800
0.85049 14.93715 2.29657 -0.006991 -0.005535 0.001114
2.56140 4.50773 5.86383 -0.004882 0.001353 0.008706
0.64311 4.47980 2.34155 0.002271 0.001015 -0.001615
2.78106 14.91158 0.51347 0.012373 -0.002777 0.021481
0.97083 15.16172 8.16872 -0.388577 0.433589 -0.162224
2.56007 4.48025 0.44447 -0.001897 -0.008376 0.003322
0.64593 4.52212 7.74412 -0.002990 0.001664 -0.004691
6.54238 15.02803 5.71370 0.058083 0.156937 0.010164
4.70787 14.94739 2.29734 0.005934 -0.028707 0.023488
6.39144 4.51027 5.86639 0.000215 -0.005557 0.004345
4.47694 4.48234 2.34076 -0.000200 -0.000500 0.001167
6.60320 14.94216 0.48656 0.004462 -0.002791 -0.018639
4.55255 15.04981 8.05934 -0.023712 -0.091672 0.039562
6.39180 4.48108 0.44357 0.002253 0.003843 -0.001124
4.47684 4.51566 7.74636 -0.002754 -0.007100 -0.004682
0.08647 15.02600 1.64029 -0.011089 0.023890 -0.002463
7.15148 4.42654 6.51867 0.005303 -0.001509 0.003255
1.40093 4.39042 1.68892 0.003770 0.001320 0.002212
2.01065 15.03992 1.15281 0.001241 -0.011008 -0.003072
0.20607 15.75431 7.97923 0.270904 -0.214773 0.067213
7.14975 4.39278 1.09644 0.000505 0.000531 -0.001361
1.40667 4.43267 7.09316 0.004372 0.004312 0.002493
7.19395 15.76045 5.61696 -0.097395 -0.098424 0.007840
3.93163 15.04332 1.65580 0.003532 0.009215 0.005301
3.32092 4.41988 6.51593 0.005006 0.006955 0.000852
5.23466 4.39465 1.68762 0.000611 -0.001375 0.002199
5.83545 15.04990 1.13612 -0.002375 0.012879 0.009059
3.31783 4.39278 1.09749 0.003300 -0.000027 -0.001014
5.23716 4.42984 7.09438 0.005222 -0.000113 0.000366
3.35163 18.38756 7.06032 0.142871 -0.322885 -0.196702
3.44694 17.32149 6.97712 -0.159112 -0.208011 0.072427
6.11165 17.09375 7.78494 -0.139275 -0.047248 0.004567
2.79419 17.22633 4.26110 0.177607 -0.091052 0.093027
4.29548 17.20696 9.54306 0.041577 -0.010714 -0.089959
0.96097 16.91166 5.91525 -0.079152 0.050791 0.010412
3.48478 19.89435 6.92968 0.247043 0.175816 -0.364601
4.46095 19.40158 5.55406 -0.160147 0.427811 0.253097
-----------------------------------------------------------------------------------
total drift: 0.020699 0.023217 -0.034045
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2137775822 eV
energy without entropy= -444.1824824448 energy(sigma->0) = -444.20334587
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.923 0.056 1.704
2 0.724 0.925 0.061 1.710
3 0.724 0.924 0.057 1.705
4 0.723 0.931 0.062 1.717
5 0.705 0.925 0.167 1.797
6 0.710 0.927 0.152 1.789
7 0.726 0.939 0.059 1.724
8 0.706 0.915 0.148 1.769
9 0.726 0.941 0.060 1.726
10 0.706 0.916 0.148 1.771
11 0.628 0.949 0.477 2.054
12 0.725 0.926 0.057 1.708
13 0.723 0.930 0.062 1.715
14 0.725 0.923 0.057 1.705
15 0.724 0.922 0.060 1.706
16 0.710 0.928 0.152 1.790
17 0.706 0.928 0.169 1.802
18 0.726 0.920 0.056 1.701
19 0.706 0.916 0.148 1.771
20 0.727 0.916 0.055 1.698
21 0.706 0.915 0.148 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.926 0.061 1.710
24 0.724 0.923 0.056 1.704
25 0.723 0.929 0.062 1.714
26 0.704 0.913 0.164 1.781
27 0.710 0.921 0.151 1.782
28 0.726 0.943 0.060 1.729
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.721
31 0.706 0.916 0.148 1.771
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.932 0.153 1.795
37 0.704 0.918 0.168 1.790
38 0.725 0.922 0.056 1.703
39 0.706 0.917 0.149 1.772
40 0.725 0.919 0.056 1.700
41 0.706 0.915 0.149 1.770
42 0.627 0.950 0.480 2.057
43 1.237 2.969 0.005 4.211
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.936 0.009 4.193
48 1.246 2.939 0.010 4.195
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.943 0.010 4.197
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.235 2.973 0.005 4.214
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 0.144 0.006 0.000 0.150
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.135 0.004 0.000 0.139
74 0.962 2.258 0.008 3.227
75 1.472 3.751 0.005 5.228
76 1.475 3.748 0.006 5.229
77 1.474 3.750 0.006 5.229
78 1.471 3.758 0.005 5.233
79 1.500 3.571 0.003 5.073
80 1.503 3.546 0.002 5.051
--------------------------------------------------
tot 61.82 110.35 5.00 177.17
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 790.376
User time (sec): 788.416
System time (sec): 1.960
Elapsed time (sec): 790.615
Maximum memory used (kb): 1604832.
Average memory used (kb): N/A
Minor page faults: 191148
Major page faults: 0
Voluntary context switches: 9623