iterations/neb0_image04_iter38_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 16:45:18
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.437- 51 1.65 6 2.37 27 2.37 18 2.38
6 0.104 0.537 0.308- 44 1.68 9 2.36 26 2.37 5 2.37
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.37 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.335 0.659 0.525- 76 1.59 78 1.62 43 1.65 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.38
17 0.100 0.542 0.823- 48 1.66 36 2.36 16 2.36 20 2.39
18 0.850 0.464 0.562- 2 2.37 5 2.38 20 2.38 40 2.38
19 0.845 0.228 0.943- 57 1.69 21 2.37 41 2.37 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.39 17 2.39
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.37 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.38
24 0.598 0.307 0.193- 25 2.35 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.35 2 2.35 23 2.36
26 0.355 0.541 0.435- 43 1.63 27 2.36 6 2.37 38 2.38
27 0.605 0.538 0.309- 52 1.68 26 2.36 30 2.37 5 2.37
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.600 0.459 0.194- 25 2.34 27 2.37 7 2.37 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.308 0.564- 23 2.36 14 2.37 34 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 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.596 0.541 0.822- 56 1.63 36 2.36 16 2.38 40 2.39
38 0.349 0.464 0.563- 23 2.38 26 2.38 40 2.38 20 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.595 0.229 0.815- 58 1.69 19 2.37 39 2.37 34 2.39
42 0.602 0.660 0.740- 77 1.60 75 1.60 56 1.64 74 1.68
43 0.357 0.594 0.519- 26 1.63 11 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.130 0.599 0.753- 63 0.98 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.595 0.595 0.744- 37 1.63 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 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 0.033 0.623 0.733- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.622 0.521- 51 0.98
67 0.513 0.594 0.152- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.437 0.745 0.654- 79 0.98
74 0.465 0.684 0.633- 11 1.67 42 1.68
75 0.803 0.675 0.721- 42 1.60
76 0.362 0.678 0.388- 11 1.59
77 0.556 0.680 0.876- 42 1.60
78 0.129 0.669 0.553- 11 1.62
79 0.418 0.782 0.676- 73 0.98
80 0.595 0.747 0.508-
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)
0.848310210 0.307113020 0.062965300
0.848742070 0.385116180 0.444585310
0.098273440 0.307001830 0.192988470
0.098481270 0.383134030 0.317904220
0.855490720 0.541261830 0.436828880
0.104069100 0.537495400 0.307522890
0.849141550 0.458413450 0.065108420
0.844952400 0.229296350 0.442203300
0.099508580 0.458354680 0.192972410
0.094829350 0.228547050 0.313902820
0.334570120 0.658596050 0.525121030
0.848718260 0.307667470 0.564515650
0.849050840 0.383562850 0.938966020
0.098676640 0.308091220 0.693804970
0.099422990 0.386253880 0.812570650
0.849228880 0.537414130 0.948834490
0.099985160 0.541528460 0.823166400
0.850023150 0.464016350 0.562038640
0.844974780 0.228497470 0.942743630
0.099073640 0.465338950 0.693448320
0.095032700 0.229349230 0.814845500
0.348338050 0.307084050 0.063006790
0.348903290 0.385090390 0.444230680
0.598354000 0.307085890 0.192917480
0.599133110 0.383117710 0.317955360
0.354624630 0.540572800 0.434955150
0.605476640 0.538402770 0.308602510
0.350356670 0.458283370 0.066354830
0.344944990 0.229066320 0.442041970
0.600497520 0.458802980 0.194487810
0.594977000 0.228666440 0.313871120
0.348433210 0.307512110 0.564331010
0.349492240 0.383679580 0.939485620
0.598513310 0.307877000 0.693515920
0.599186580 0.385852030 0.812314430
0.348153370 0.536765190 0.951001590
0.596296030 0.540509250 0.822314980
0.349405320 0.464082200 0.562532910
0.344976420 0.228463960 0.942822400
0.599930140 0.464412520 0.692645110
0.594946450 0.229231400 0.814794060
0.601893980 0.660161900 0.740238230
0.357144890 0.594056190 0.519002370
0.111589810 0.589528020 0.211529760
0.333916400 0.177858530 0.541206950
0.083625830 0.176920760 0.215921000
0.362411380 0.588626200 0.046679710
0.129617410 0.599306230 0.753135840
0.333731920 0.176962710 0.041123700
0.083929980 0.178589170 0.714467230
0.853073210 0.594059410 0.525940030
0.614186690 0.589769740 0.211089700
0.833769430 0.178140420 0.541490720
0.583932680 0.177057220 0.215850860
0.861750530 0.589386010 0.044733690
0.594613990 0.595436780 0.743694270
0.833884030 0.177007060 0.041062040
0.583806880 0.178374370 0.714678030
0.011970390 0.593546270 0.151242120
0.933059740 0.174725640 0.601577150
0.182678360 0.173306390 0.155868760
0.262470460 0.593682870 0.106025350
0.032551770 0.622842950 0.732563060
0.932861070 0.173407450 0.101203300
0.183390030 0.174971680 0.654588610
0.942469320 0.621775660 0.520950360
0.513312200 0.593887390 0.151777050
0.433105250 0.174406760 0.601340230
0.682898440 0.173441810 0.155720650
0.762144960 0.594052110 0.104996480
0.432776500 0.173383040 0.101195360
0.683195200 0.174881150 0.654687270
0.437305940 0.745199060 0.653747640
0.464617090 0.684152230 0.633168380
0.803278070 0.674723510 0.720923820
0.361895990 0.678465240 0.387500130
0.556423200 0.680226520 0.875996940
0.129099350 0.668569550 0.552673810
0.417650290 0.782069160 0.675681070
0.594515210 0.746869280 0.507760580
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)
0.84831021 0.30711302 0.06296530
0.84874207 0.38511618 0.44458531
0.09827344 0.30700183 0.19298847
0.09848127 0.38313403 0.31790422
0.85549072 0.54126183 0.43682888
0.10406910 0.53749540 0.30752289
0.84914155 0.45841345 0.06510842
0.84495240 0.22929635 0.44220330
0.09950858 0.45835468 0.19297241
0.09482935 0.22854705 0.31390282
0.33457012 0.65859605 0.52512103
0.84871826 0.30766747 0.56451565
0.84905084 0.38356285 0.93896602
0.09867664 0.30809122 0.69380497
0.09942299 0.38625388 0.81257065
0.84922888 0.53741413 0.94883449
0.09998516 0.54152846 0.82316640
0.85002315 0.46401635 0.56203864
0.84497478 0.22849747 0.94274363
0.09907364 0.46533895 0.69344832
0.09503270 0.22934923 0.81484550
0.34833805 0.30708405 0.06300679
0.34890329 0.38509039 0.44423068
0.59835400 0.30708589 0.19291748
0.59913311 0.38311771 0.31795536
0.35462463 0.54057280 0.43495515
0.60547664 0.53840277 0.30860251
0.35035667 0.45828337 0.06635483
0.34494499 0.22906632 0.44204197
0.60049752 0.45880298 0.19448781
0.59497700 0.22866644 0.31387112
0.34843321 0.30751211 0.56433101
0.34949224 0.38367958 0.93948562
0.59851331 0.30787700 0.69351592
0.59918658 0.38585203 0.81231443
0.34815337 0.53676519 0.95100159
0.59629603 0.54050925 0.82231498
0.34940532 0.46408220 0.56253291
0.34497642 0.22846396 0.94282240
0.59993014 0.46441252 0.69264511
0.59494645 0.22923140 0.81479406
0.60189398 0.66016190 0.74023823
0.35714489 0.59405619 0.51900237
0.11158981 0.58952802 0.21152976
0.33391640 0.17785853 0.54120695
0.08362583 0.17692076 0.21592100
0.36241138 0.58862620 0.04667971
0.12961741 0.59930623 0.75313584
0.33373192 0.17696271 0.04112370
0.08392998 0.17858917 0.71446723
0.85307321 0.59405941 0.52594003
0.61418669 0.58976974 0.21108970
0.83376943 0.17814042 0.54149072
0.58393268 0.17705722 0.21585086
0.86175053 0.58938601 0.04473369
0.59461399 0.59543678 0.74369427
0.83388403 0.17700706 0.04106204
0.58380688 0.17837437 0.71467803
0.01197039 0.59354627 0.15124212
0.93305974 0.17472564 0.60157715
0.18267836 0.17330639 0.15586876
0.26247046 0.59368287 0.10602535
0.03255177 0.62284295 0.73256306
0.93286107 0.17340745 0.10120330
0.18339003 0.17497168 0.65458861
0.94246932 0.62177566 0.52095036
0.51331220 0.59388739 0.15177705
0.43310525 0.17440676 0.60134023
0.68289844 0.17344181 0.15572065
0.76214496 0.59405211 0.10499648
0.43277650 0.17338304 0.10119536
0.68319520 0.17488115 0.65468727
0.43730594 0.74519906 0.65374764
0.46461709 0.68415223 0.63316838
0.80327807 0.67472351 0.72092382
0.36189599 0.67846524 0.38750013
0.55642320 0.68022652 0.87599694
0.12909935 0.66856955 0.55267381
0.41765029 0.78206916 0.67568107
0.59451521 0.74686928 0.50776058
position of ions in cartesian coordinates (Angst):
6.50068597 7.77800577 0.68237133
6.50399536 9.75352940 4.81808660
0.75307920 7.77518975 2.09146623
0.75467182 9.70332907 3.44521069
6.55571094 13.70810536 4.73402815
0.79749192 13.61271600 3.33270551
6.50705661 11.60987072 0.70559688
6.47495474 5.80720522 4.79227213
0.76254420 11.60838230 2.09129218
0.72668679 5.78822830 3.40184648
2.56384429 16.67973528 5.69087313
6.50381290 7.79204788 6.11780287
6.50636149 9.71418945 10.17581889
0.75616896 7.80277986 7.51894485
0.76188831 9.78234302 8.80603940
6.50772583 13.61065774 10.28276607
0.76619628 13.71485808 8.92086830
6.51381240 11.75177088 6.09095887
6.47512624 5.78697262 10.21675783
0.75921121 11.78526732 7.51507974
0.72824508 5.80854447 8.83069254
2.66934931 7.77727207 0.68282096
2.67368080 9.75287624 4.81424338
4.58524654 7.77731867 2.09069689
4.59121694 9.70291575 3.44576490
2.71752400 13.69065485 4.71372205
4.63982804 13.63569623 3.34440564
2.68481820 11.60657629 0.71910454
2.64334795 5.80137943 4.79052376
4.60167255 11.61973603 2.10771496
4.55936825 5.79125199 3.40150293
2.67007853 7.78811320 6.11580188
2.67819398 9.71714578 10.18144993
4.58646735 7.79735448 7.51581234
4.59162668 9.77216568 8.80326268
2.66793409 13.59422255 10.30625149
4.56947611 13.68904537 8.91164124
2.67752791 11.75343861 6.09631540
2.64358880 5.78612394 10.21761148
4.59732466 11.76180436 7.50637514
4.55913414 5.80556028 8.83013507
4.61237376 16.71939231 8.02215416
2.73683701 15.04518588 5.62456362
0.85512387 14.93050454 2.29240301
2.55883476 4.50448070 5.86520043
0.64083310 4.48073055 2.33999202
2.77719465 14.90766487 0.50588015
0.99327117 15.17814944 8.16192891
2.55742108 4.48179299 0.44566823
0.64316383 4.52298504 7.74286713
6.53718532 15.04526743 5.69974885
4.70657402 14.93662639 2.28763396
6.38925852 4.51161991 5.86827572
4.47473452 4.48418657 2.33923189
6.60368049 14.92690797 0.48479063
4.55658647 15.08015098 8.05960816
6.39013671 4.48291620 0.44500000
4.47377050 4.51754497 7.74515163
0.09173030 15.03227154 1.63905018
7.15013009 4.42513650 6.51944798
1.39988254 4.38919229 1.68919028
2.01133738 15.03573110 1.14902428
0.24944747 15.77424512 7.93897635
7.14860767 4.39175176 1.09676647
1.40533614 4.43136776 7.09394696
7.22223665 15.74721472 5.64567450
3.93356272 15.04091082 1.64484735
3.31892884 4.41706049 6.51688042
5.23311904 4.39262197 1.68758517
5.84039304 15.04508255 1.13787415
3.31640960 4.39113355 1.09668043
5.23539314 4.42907498 7.09501616
3.35111915 18.87306043 7.08483315
3.56040722 17.32697621 6.86181036
6.15560018 17.08818256 7.81283888
2.77324516 17.18294636 4.19943966
4.26392662 17.22755289 9.49340660
0.98930123 16.93232614 5.98946977
3.20049594 19.80683996 7.32253143
4.55582951 18.91536076 5.50273342
--------------------------------------------------------------------------------------------------------
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 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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 2353
Maximum index for augmentation-charges 4216 (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 : 1704
total energy-change (2. order) : 0.2089967E+04 (-0.1161250E+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 = 22711.58300379
-Hartree energ DENC = -36889.53761243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66382957
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00045925
eigenvalues EBANDS = -541.82941123
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.96670334 eV
energy without entropy = 2089.96716258 energy(sigma->0) = 2089.96685642
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2231701E+04 (-0.2140888E+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 = 22711.58300379
-Hartree energ DENC = -36889.53761243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66382957
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01292375
eigenvalues EBANDS = -2773.51781161
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.73416155 eV
energy without entropy = -141.72123780 energy(sigma->0) = -141.72985363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3243497E+03 (-0.3209126E+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 = 22711.58300379
-Hartree energ DENC = -36889.53761243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66382957
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02828975
eigenvalues EBANDS = -3097.85216545
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.08388139 eV
energy without entropy = -466.05559164 energy(sigma->0) = -466.07445147
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1240316E+02 (-0.1234857E+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 = 22711.58300379
-Hartree energ DENC = -36889.53761243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66382957
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03021715
eigenvalues EBANDS = -3110.25339340
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.48703674 eV
energy without entropy = -478.45681959 energy(sigma->0) = -478.47696435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4669637E+00 (-0.4666986E+00)
number of electron 326.0000050 magnetization
augmentation part 12.2583266 magnetization
Broyden mixing:
rms(total) = 0.43089E+01 rms(broyden)= 0.43056E+01
rms(prec ) = 0.45046E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -36889.53761243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.66382957
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03023890
eigenvalues EBANDS = -3110.72033532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.95400040 eV
energy without entropy = -478.92376150 energy(sigma->0) = -478.94392077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.3145041E+02 (-0.1460693E+02)
number of electron 326.0000036 magnetization
augmentation part 8.4509613 magnetization
Broyden mixing:
rms(total) = 0.38333E+01 rms(broyden)= 0.38310E+01
rms(prec ) = 0.41234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5875
0.5875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37286.56270259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.35042504
PAW double counting = 19957.52490928 -19288.76769405
entropy T*S EENTRO = -0.01972637
eigenvalues EBANDS = -2702.49367967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.50359037 eV
energy without entropy = -447.48386400 energy(sigma->0) = -447.49701491
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.7091406E+01 (-0.3106230E+02)
number of electron 326.0000060 magnetization
augmentation part 9.4402946 magnetization
Broyden mixing:
rms(total) = 0.21001E+01 rms(broyden)= 0.20972E+01
rms(prec ) = 0.22166E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7774
1.1566 0.3982
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37318.76623913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.23756669
PAW double counting = 24019.88183754 -23349.86563563
entropy T*S EENTRO = -0.03052056
eigenvalues EBANDS = -2678.51688304
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.59499614 eV
energy without entropy = -454.56447558 energy(sigma->0) = -454.58482262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.6063742E+01 (-0.8767300E+00)
number of electron 326.0000062 magnetization
augmentation part 9.5072949 magnetization
Broyden mixing:
rms(total) = 0.12738E+01 rms(broyden)= 0.12736E+01
rms(prec ) = 0.13828E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1530
0.4507 0.9587 2.0496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37361.83857011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.54614427
PAW double counting = 29268.40662333 -28598.98888379
entropy T*S EENTRO = 0.00638767
eigenvalues EBANDS = -2633.12783356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.53125419 eV
energy without entropy = -448.53764186 energy(sigma->0) = -448.53338341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2596839E+01 (-0.2061599E+01)
number of electron 326.0000058 magnetization
augmentation part 8.9888261 magnetization
Broyden mixing:
rms(total) = 0.92172E+00 rms(broyden)= 0.91711E+00
rms(prec ) = 0.99116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9361
2.0406 0.9896 0.4306 0.2837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37389.63401992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.60589902
PAW double counting = 35105.13846421 -34436.74538566
entropy T*S EENTRO = 0.01550243
eigenvalues EBANDS = -2607.77975293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93441485 eV
energy without entropy = -445.94991728 energy(sigma->0) = -445.93958233
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) : 0.7563510E+00 (-0.4191278E+00)
number of electron 326.0000055 magnetization
augmentation part 8.8986547 magnetization
Broyden mixing:
rms(total) = 0.10362E+01 rms(broyden)= 0.10351E+01
rms(prec ) = 0.10972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8331
1.9878 0.9835 0.4396 0.3772 0.3772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37390.52245052
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.69883289
PAW double counting = 35262.20539138 -34593.66639289
entropy T*S EENTRO = 0.03901252
eigenvalues EBANDS = -2606.39733523
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.17806386 eV
energy without entropy = -445.21707638 energy(sigma->0) = -445.19106803
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5871316E+00 (-0.6279259E-01)
number of electron 326.0000057 magnetization
augmentation part 9.0579911 magnetization
Broyden mixing:
rms(total) = 0.62764E+00 rms(broyden)= 0.62666E+00
rms(prec ) = 0.67917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8814
1.7522 0.9106 0.9106 0.9112 0.4758 0.3279
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37389.43491428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.41033915
PAW double counting = 34920.64954707 -34251.86420249
entropy T*S EENTRO = -0.01284084
eigenvalues EBANDS = -2606.80373891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.59093230 eV
energy without entropy = -444.57809146 energy(sigma->0) = -444.58665202
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.4143262E+00 (-0.9258039E+00)
number of electron 326.0000058 magnetization
augmentation part 9.4758256 magnetization
Broyden mixing:
rms(total) = 0.70726E+00 rms(broyden)= 0.70214E+00
rms(prec ) = 0.81081E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9134
2.1867 0.9879 0.9879 0.7393 0.7393 0.4534 0.2997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37387.83605059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98830648
PAW double counting = 34103.24042856 -33433.94078334
entropy T*S EENTRO = -0.00524366
eigenvalues EBANDS = -2608.91679395
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.00525850 eV
energy without entropy = -445.00001485 energy(sigma->0) = -445.00351062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.5724399E+00 (-0.9123367E-01)
number of electron 326.0000045 magnetization
augmentation part 8.9058834 magnetization
Broyden mixing:
rms(total) = 0.72869E+00 rms(broyden)= 0.72544E+00
rms(prec ) = 0.79323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8028
2.1718 0.9785 0.9785 0.7446 0.7446 0.4555 0.2989 0.0499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37388.93255361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28113789
PAW double counting = 35101.83254547 -34432.65830780
entropy T*S EENTRO = -0.09476849
eigenvalues EBANDS = -2608.32575003
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43281857 eV
energy without entropy = -444.33805008 energy(sigma->0) = -444.40122907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.1651836E+00 (-0.4503255E-01)
number of electron 326.0000051 magnetization
augmentation part 8.9761665 magnetization
Broyden mixing:
rms(total) = 0.53517E+00 rms(broyden)= 0.53380E+00
rms(prec ) = 0.58134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8451
1.8305 1.8305 1.0375 0.8155 0.5458 0.5458 0.4575 0.2965 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37389.42748503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18530990
PAW double counting = 35067.92218803 -34398.71583898
entropy T*S EENTRO = -0.07648118
eigenvalues EBANDS = -2607.62020568
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26763493 eV
energy without entropy = -444.19115375 energy(sigma->0) = -444.24214121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.3344280E-01 (-0.3429582E+00)
number of electron 326.0000051 magnetization
augmentation part 9.3028640 magnetization
Broyden mixing:
rms(total) = 0.62860E+00 rms(broyden)= 0.62395E+00
rms(prec ) = 0.67851E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8554
2.0983 2.0983 0.9842 0.6504 0.6504 0.6103 0.6103 0.3762 0.2862 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37386.43373978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01921753
PAW double counting = 34599.24214111 -33929.74460235
entropy T*S EENTRO = -0.04785287
eigenvalues EBANDS = -2610.80111936
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30107773 eV
energy without entropy = -444.25322486 energy(sigma->0) = -444.28512677
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.1784663E+00 (-0.1966983E-01)
number of electron 326.0000053 magnetization
augmentation part 9.2714926 magnetization
Broyden mixing:
rms(total) = 0.40319E+00 rms(broyden)= 0.40307E+00
rms(prec ) = 0.43303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
2.1726 2.1726 1.0768 0.7965 0.7965 0.6860 0.6860 0.4481 0.3466 0.2924
0.2024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37384.38009328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05587795
PAW double counting = 34557.00262591 -33887.43827569
entropy T*S EENTRO = -0.08206016
eigenvalues EBANDS = -2612.74556418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.12261146 eV
energy without entropy = -444.04055130 energy(sigma->0) = -444.09525807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.3894518E-01 (-0.4195996E-01)
number of electron 326.0000056 magnetization
augmentation part 9.2023515 magnetization
Broyden mixing:
rms(total) = 0.80387E-01 rms(broyden)= 0.66627E-01
rms(prec ) = 0.70887E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9074
2.5212 1.7190 1.7190 0.8584 0.8584 0.6905 0.6905 0.4583 0.4583 0.4194
0.2939 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37383.56760929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12577373
PAW double counting = 34654.38010572 -33984.84577402
entropy T*S EENTRO = -0.06194076
eigenvalues EBANDS = -2613.57909965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.08366628 eV
energy without entropy = -444.02172552 energy(sigma->0) = -444.06301936
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.6215625E-01 (-0.5087962E-02)
number of electron 326.0000055 magnetization
augmentation part 9.1604344 magnetization
Broyden mixing:
rms(total) = 0.98073E-01 rms(broyden)= 0.97279E-01
rms(prec ) = 0.10881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9373
2.5940 1.9190 1.9190 0.7995 0.7995 0.8461 0.6314 0.6314 0.6531 0.5042
0.3934 0.2925 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37385.96596868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30844461
PAW double counting = 34876.55772906 -34207.10589339
entropy T*S EENTRO = -0.05450248
eigenvalues EBANDS = -2611.35050964
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14582253 eV
energy without entropy = -444.09132004 energy(sigma->0) = -444.12765503
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.9814396E-03 (-0.1755056E-02)
number of electron 326.0000055 magnetization
augmentation part 9.1803382 magnetization
Broyden mixing:
rms(total) = 0.44547E-01 rms(broyden)= 0.44165E-01
rms(prec ) = 0.46907E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9527
2.5852 2.0044 2.0044 0.8366 0.8366 0.9761 0.8440 0.6619 0.6619 0.5164
0.5164 0.3987 0.2931 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37386.76182384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36075572
PAW double counting = 34921.91794542 -34252.47032478
entropy T*S EENTRO = -0.06670353
eigenvalues EBANDS = -2610.59153094
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.14680396 eV
energy without entropy = -444.08010043 energy(sigma->0) = -444.12456945
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3212953E-02 (-0.6824423E-03)
number of electron 326.0000055 magnetization
augmentation part 9.2030163 magnetization
Broyden mixing:
rms(total) = 0.34881E-01 rms(broyden)= 0.34652E-01
rms(prec ) = 0.39191E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9434
2.6096 1.7434 1.7434 1.4305 0.8858 0.8858 1.0156 0.6567 0.6567 0.5605
0.5605 0.5112 0.3973 0.2930 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37386.26941855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35333379
PAW double counting = 34901.10542890 -34231.64409985
entropy T*S EENTRO = -0.06493180
eigenvalues EBANDS = -2611.09520740
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15001692 eV
energy without entropy = -444.08508512 energy(sigma->0) = -444.12837298
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1254543E-02 (-0.4311519E-03)
number of electron 326.0000055 magnetization
augmentation part 9.1827286 magnetization
Broyden mixing:
rms(total) = 0.26378E-01 rms(broyden)= 0.26246E-01
rms(prec ) = 0.28988E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9942
2.6454 2.0903 1.8405 1.8405 0.7959 0.7959 0.9268 0.9268 0.9109 0.6298
0.6298 0.4893 0.4893 0.4014 0.2930 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37385.47935133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35050778
PAW double counting = 34882.17930694 -34212.71232243
entropy T*S EENTRO = -0.06446069
eigenvalues EBANDS = -2611.88982973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15127146 eV
energy without entropy = -444.08681077 energy(sigma->0) = -444.12978456
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.3957491E-02 (-0.1803922E-03)
number of electron 326.0000055 magnetization
augmentation part 9.1780102 magnetization
Broyden mixing:
rms(total) = 0.31370E-01 rms(broyden)= 0.31339E-01
rms(prec ) = 0.34996E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0250
3.1469 2.5427 1.6719 1.6719 1.0161 1.0161 0.8216 0.8216 0.9233 0.6311
0.6311 0.5866 0.5246 0.5246 0.3995 0.2930 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37384.62435090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35994137
PAW double counting = 34884.72568318 -34215.26213855
entropy T*S EENTRO = -0.06384603
eigenvalues EBANDS = -2612.75539602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15522895 eV
energy without entropy = -444.09138292 energy(sigma->0) = -444.13394694
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1364850E-02 (-0.2191785E-03)
number of electron 326.0000055 magnetization
augmentation part 9.1920068 magnetization
Broyden mixing:
rms(total) = 0.53458E-02 rms(broyden)= 0.48614E-02
rms(prec ) = 0.59636E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
3.4703 2.5754 1.7320 1.7320 1.0126 1.0126 0.9789 0.9789 0.8448 0.8448
0.6341 0.6341 0.6427 0.5168 0.5168 0.3997 0.2930 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37384.45736681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36151516
PAW double counting = 34886.47144310 -34217.00637350
entropy T*S EENTRO = -0.06322288
eigenvalues EBANDS = -2612.92746686
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15659380 eV
energy without entropy = -444.09337092 energy(sigma->0) = -444.13551951
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.2084609E-02 (-0.8261892E-04)
number of electron 326.0000055 magnetization
augmentation part 9.1973898 magnetization
Broyden mixing:
rms(total) = 0.14856E-01 rms(broyden)= 0.14799E-01
rms(prec ) = 0.16516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
3.9998 2.5170 2.1639 1.6075 1.6075 0.9425 0.9425 0.8227 0.8227 0.9685
0.6372 0.6372 0.6809 0.6809 0.5155 0.5155 0.3997 0.2930 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37384.11574528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36142873
PAW double counting = 34885.71404771 -34216.24598992
entropy T*S EENTRO = -0.06318303
eigenvalues EBANDS = -2613.27411461
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15867841 eV
energy without entropy = -444.09549538 energy(sigma->0) = -444.13761740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.7815600E-03 (-0.1795725E-04)
number of electron 326.0000055 magnetization
augmentation part 9.1959358 magnetization
Broyden mixing:
rms(total) = 0.11659E-01 rms(broyden)= 0.11635E-01
rms(prec ) = 0.13157E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
4.8604 2.4955 2.4955 1.7423 1.7423 0.9521 0.9521 0.9215 0.9215 0.8231
0.8231 0.8089 0.6350 0.6350 0.6813 0.5167 0.5167 0.3997 0.2930 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37383.96266821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36676687
PAW double counting = 34893.61662009 -34224.15309048
entropy T*S EENTRO = -0.06438462
eigenvalues EBANDS = -2613.42758162
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15945997 eV
energy without entropy = -444.09507535 energy(sigma->0) = -444.13799843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.4781863E-03 (-0.1175033E-04)
number of electron 326.0000055 magnetization
augmentation part 9.1940105 magnetization
Broyden mixing:
rms(total) = 0.64301E-02 rms(broyden)= 0.64166E-02
rms(prec ) = 0.72470E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2354
5.9034 2.7313 2.5138 1.7415 1.7415 1.1592 1.0041 1.0041 0.8201 0.8201
0.9244 0.9244 0.6360 0.6360 0.7747 0.6813 0.5165 0.5165 0.3997 0.2930
0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37383.74543708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36637745
PAW double counting = 34893.80898313 -34224.34783171
entropy T*S EENTRO = -0.06382184
eigenvalues EBANDS = -2613.64308609
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15993816 eV
energy without entropy = -444.09611631 energy(sigma->0) = -444.13866421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.3384657E-03 (-0.3374148E-04)
number of electron 326.0000055 magnetization
augmentation part 9.1890070 magnetization
Broyden mixing:
rms(total) = 0.76268E-02 rms(broyden)= 0.75659E-02
rms(prec ) = 0.82871E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2570
6.2590 2.9006 2.3792 1.7270 1.7270 1.7318 0.9992 0.9992 0.8167 0.8167
0.9067 0.9067 0.9343 0.6344 0.6344 0.6761 0.6761 0.5166 0.5166 0.3997
0.2930 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37383.52713869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36377785
PAW double counting = 34892.74007700 -34223.27978996
entropy T*S EENTRO = -0.06304869
eigenvalues EBANDS = -2613.85903213
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16027662 eV
energy without entropy = -444.09722794 energy(sigma->0) = -444.13926039
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1264
total energy-change (2. order) :-0.8666101E-04 (-0.6351414E-05)
number of electron 326.0000055 magnetization
augmentation part 9.1910345 magnetization
Broyden mixing:
rms(total) = 0.22235E-02 rms(broyden)= 0.22022E-02
rms(prec ) = 0.23439E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2772
6.4145 3.1079 2.2871 2.2871 1.6863 1.6863 1.0284 1.0284 0.9366 0.9366
0.8147 0.8147 0.8965 0.8664 0.6348 0.6348 0.6941 0.6941 0.5166 0.5166
0.3997 0.2930 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37383.49158154
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.36132244
PAW double counting = 34890.97762963 -34221.51657513
entropy T*S EENTRO = -0.06361741
eigenvalues EBANDS = -2613.89241927
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16036328 eV
energy without entropy = -444.09674587 energy(sigma->0) = -444.13915748
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1232
total energy-change (2. order) :-0.7968186E-04 (-0.2047947E-05)
number of electron 326.0000055 magnetization
augmentation part 9.1921388 magnetization
Broyden mixing:
rms(total) = 0.12409E-02 rms(broyden)= 0.12225E-02
rms(prec ) = 0.14105E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2978
6.7462 3.0704 2.3640 1.8064 1.8064 1.6018 1.6018 1.0518 1.0518 0.8153
0.8153 1.0024 1.0024 0.9192 0.9192 0.6348 0.6348 0.6885 0.6885 0.5166
0.5166 0.3997 0.2930 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37383.45157568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35947366
PAW double counting = 34889.46440882 -34220.00245566
entropy T*S EENTRO = -0.06374365
eigenvalues EBANDS = -2613.93142846
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16044297 eV
energy without entropy = -444.09669932 energy(sigma->0) = -444.13919508
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.3347485E-04 (-0.7429031E-06)
number of electron 326.0000055 magnetization
augmentation part 9.1916622 magnetization
Broyden mixing:
rms(total) = 0.15096E-02 rms(broyden)= 0.15009E-02
rms(prec ) = 0.15575E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3520
7.1464 3.5895 2.4957 2.4957 1.7744 1.7744 1.3602 1.0417 1.0417 1.0963
1.0963 0.8134 0.8134 0.9186 0.9186 0.6348 0.6348 0.8447 0.6912 0.6912
0.5166 0.5166 0.3997 0.2930 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37383.42677306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35974252
PAW double counting = 34889.83936876 -34220.37771839
entropy T*S EENTRO = -0.06344534
eigenvalues EBANDS = -2613.95652893
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16047644 eV
energy without entropy = -444.09703110 energy(sigma->0) = -444.13932800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1104
total energy-change (2. order) :-0.3342542E-04 (-0.3352363E-06)
number of electron 326.0000055 magnetization
augmentation part 9.1917854 magnetization
Broyden mixing:
rms(total) = 0.40001E-03 rms(broyden)= 0.38750E-03
rms(prec ) = 0.41001E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3410
7.1884 3.7754 2.5974 2.4006 1.7463 1.7463 1.5121 1.0335 1.0335 1.0386
1.0386 0.8123 0.8123 0.9399 0.9399 0.8350 0.8350 0.6349 0.6349 0.6924
0.6924 0.5166 0.5166 0.3997 0.2930 0.2017
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37383.39630127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35931386
PAW double counting = 34889.46217977 -34220.00032992
entropy T*S EENTRO = -0.06360528
eigenvalues EBANDS = -2613.98664503
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16050987 eV
energy without entropy = -444.09690459 energy(sigma->0) = -444.13930811
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7859671E-05 (-0.5870758E-07)
number of electron 326.0000055 magnetization
augmentation part 9.1917854 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22711.58300379
-Hartree energ DENC = -37383.39195952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35948308
PAW double counting = 34889.74767169 -34220.28589964
entropy T*S EENTRO = -0.06365877
eigenvalues EBANDS = -2613.99103256
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.16051773 eV
energy without entropy = -444.09685896 energy(sigma->0) = -444.13929814
--------------------------------------------------------------------------------------------------------
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 -89.9306 2 -89.9629 3 -89.9297 4 -89.9300 5 -90.0749
6 -90.0916 7 -89.8084 8 -90.2690 9 -89.8009 10 -90.2620
11 -90.3405 12 -89.9027 13 -89.9332 14 -89.9128 15 -89.9897
16 -90.0848 17 -90.0649 18 -89.9159 19 -90.2585 20 -89.9371
21 -90.2704 22 -89.9283 23 -89.9770 24 -89.9305 25 -89.9299
26 -90.1477 27 -90.0815 28 -89.7739 29 -90.2736 30 -89.7983
31 -90.2615 32 -89.9086 33 -89.9333 34 -89.9103 35 -89.9829
36 -90.0208 37 -90.1511 38 -89.9399 39 -90.2587 40 -89.9462
41 -90.2696 42 -90.2999 43 -76.6018 44 -76.8511 45 -77.0419
46 -77.0427 47 -76.7851 48 -76.5313 49 -77.0429 50 -77.0453
51 -76.5432 52 -76.8156 53 -77.0356 54 -77.0403 55 -76.8302
56 -76.6573 57 -77.0423 58 -77.0395 59 -40.0491 60 -40.3449
61 -40.3769 62 -40.0057 63 -40.3523 64 -40.3733 65 -40.3502
66 -40.3077 67 -39.9790 68 -40.3524 69 -40.3733 70 -39.9890
71 -40.3763 72 -40.3446 73 -37.5776 74 -68.2512 75 -80.6845
76 -80.3248 77 -80.3909 78 -80.9471 79 -77.7795 80 -77.7145
E-fermi : -0.9822 XC(G=0): -5.5438 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.1765 2.00000
2 -25.0169 2.00000
3 -24.4430 2.00000
4 -24.4241 2.00000
5 -22.0691 2.00000
6 -21.7842 2.00000
7 -21.7405 2.00000
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10 -21.2516 2.00000
11 -21.2493 2.00000
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14 -21.0386 2.00000
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17 -20.7536 2.00000
18 -20.7521 2.00000
19 -20.7250 2.00000
20 -20.6415 2.00000
21 -20.4847 2.00000
22 -20.3962 2.00000
23 -15.3590 2.00000
24 -12.4373 2.00000
25 -11.7507 2.00000
26 -11.4407 2.00000
27 -11.3599 2.00000
28 -11.0037 2.00000
29 -10.9943 2.00000
30 -10.8055 2.00000
31 -10.6827 2.00000
32 -10.4983 2.00000
33 -10.4768 2.00000
34 -10.3715 2.00000
35 -10.3665 2.00000
36 -10.2595 2.00000
37 -10.2247 2.00000
38 -10.1415 2.00000
39 -10.1222 2.00000
40 -10.1023 2.00000
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42 -9.7225 2.00000
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44 -9.6851 2.00000
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48 -9.2345 2.00000
49 -9.1470 2.00000
50 -8.9237 2.00000
51 -8.9006 2.00000
52 -8.7622 2.00000
53 -8.7313 2.00000
54 -8.5267 2.00000
55 -8.3669 2.00000
56 -8.1748 2.00000
57 -8.0674 2.00000
58 -7.9806 2.00000
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60 -7.8576 2.00000
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62 -7.7086 2.00000
63 -7.6345 2.00000
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65 -7.2047 2.00000
66 -7.1108 2.00000
67 -7.0545 2.00000
68 -6.9992 2.00000
69 -6.9531 2.00000
70 -6.9355 2.00000
71 -6.8959 2.00000
72 -6.8417 2.00000
73 -6.8284 2.00000
74 -6.7201 2.00000
75 -6.6537 2.00000
76 -6.5930 2.00000
77 -6.4596 2.00000
78 -6.3573 2.00000
79 -6.3109 2.00000
80 -6.1508 2.00000
81 -5.9975 2.00000
82 -5.9036 2.00000
83 -5.8169 2.00000
84 -5.7862 2.00000
85 -5.7572 2.00000
86 -5.7510 2.00000
87 -5.6639 2.00000
88 -5.6291 2.00000
89 -5.6004 2.00000
90 -5.5074 2.00000
91 -5.3945 2.00000
92 -5.3410 2.00000
93 -5.2065 2.00000
94 -5.1570 2.00000
95 -5.1040 2.00000
96 -5.0676 2.00000
97 -5.0660 2.00000
98 -4.9995 2.00000
99 -4.9249 2.00000
100 -4.8755 2.00000
101 -4.8251 2.00000
102 -4.7928 2.00000
103 -4.7661 2.00000
104 -4.7412 2.00000
105 -4.7049 2.00000
106 -4.6956 2.00000
107 -4.6690 2.00000
108 -4.5963 2.00000
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111 -4.5130 2.00000
112 -4.4794 2.00000
113 -4.4444 2.00000
114 -4.4386 2.00000
115 -4.4066 2.00000
116 -4.2766 2.00000
117 -4.2497 2.00000
118 -4.1880 2.00000
119 -4.1833 2.00000
120 -4.1255 2.00000
121 -4.1189 2.00000
122 -4.0505 2.00000
123 -3.8197 2.00000
124 -3.8087 2.00000
125 -3.7826 2.00000
126 -3.7697 2.00000
127 -3.6561 2.00000
128 -3.6041 2.00000
129 -3.5681 2.00000
130 -3.5531 2.00000
131 -3.5140 2.00000
132 -3.5096 2.00000
133 -3.2738 2.00000
134 -3.2303 2.00000
135 -2.9950 2.00000
136 -2.7193 2.00000
137 -2.6967 2.00000
138 -2.6240 2.00000
139 -2.5310 2.00000
140 -2.4133 2.00000
141 -2.4019 2.00000
142 -2.3912 2.00000
143 -2.3672 2.00000
144 -2.3241 2.00000
145 -2.3194 2.00000
146 -2.3126 2.00000
147 -2.3007 2.00000
148 -2.2495 2.00000
149 -2.2078 2.00000
150 -2.1722 2.00000
151 -2.0380 2.00000
152 -2.0227 2.00000
153 -1.9994 2.00000
154 -1.9587 2.00000
155 -1.8742 2.00000
156 -1.8182 2.00000
157 -1.7126 2.00000
158 -1.5215 2.00092
159 -1.4345 2.00629
160 -1.2704 2.06034
161 -1.0975 1.81861
162 -1.0479 1.52462
163 -0.9676 0.87735
164 -0.7242 -0.06973
165 0.2305 -0.00000
166 0.5486 -0.00000
167 0.5561 -0.00000
168 0.6248 -0.00000
169 0.6277 -0.00000
170 0.6341 -0.00000
171 0.8112 -0.00000
172 0.8356 -0.00000
173 0.8782 -0.00000
174 0.9160 -0.00000
175 0.9795 -0.00000
176 1.1193 -0.00000
177 1.1382 -0.00000
178 1.2906 -0.00000
179 1.4828 -0.00000
180 1.5083 -0.00000
181 1.6186 -0.00000
182 1.6268 -0.00000
183 1.9878 -0.00000
184 1.9950 -0.00000
185 2.0592 -0.00000
186 2.1385 -0.00000
187 2.1734 -0.00000
188 2.1989 -0.00000
189 2.3217 -0.00000
190 2.3657 -0.00000
191 2.3840 -0.00000
192 2.4065 -0.00000
193 2.4423 -0.00000
194 2.4753 -0.00000
195 2.5001 -0.00000
196 2.7247 -0.00000
197 2.7286 -0.00000
198 2.7869 -0.00000
199 2.9058 -0.00000
200 3.0651 -0.00000
201 3.0921 -0.00000
202 3.1003 -0.00000
203 3.1070 -0.00000
204 3.1239 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.1752 2.00000
2 -25.0170 2.00000
3 -24.4422 2.00000
4 -24.4238 2.00000
5 -22.0684 2.00000
6 -21.6274 2.00000
7 -21.6248 2.00000
8 -21.5938 2.00000
9 -21.5915 2.00000
10 -21.4757 2.00000
11 -21.4556 2.00000
12 -20.9337 2.00000
13 -20.9309 2.00000
14 -20.8943 2.00000
15 -20.8909 2.00000
16 -20.8386 2.00000
17 -20.7766 2.00000
18 -20.7203 2.00000
19 -20.6660 2.00000
20 -20.6490 2.00000
21 -20.6110 2.00000
22 -20.3955 2.00000
23 -15.3582 2.00000
24 -11.9083 2.00000
25 -11.9033 2.00000
26 -11.2735 2.00000
27 -11.2615 2.00000
28 -11.0499 2.00000
29 -11.0162 2.00000
30 -10.8987 2.00000
31 -10.8917 2.00000
32 -10.7981 2.00000
33 -10.6890 2.00000
34 -10.6053 2.00000
35 -10.5805 2.00000
36 -10.4169 2.00000
37 -10.3681 2.00000
38 -10.3596 2.00000
39 -10.3097 2.00000
40 -9.7798 2.00000
41 -9.7710 2.00000
42 -9.7414 2.00000
43 -9.6449 2.00000
44 -9.6245 2.00000
45 -9.4809 2.00000
46 -9.4672 2.00000
47 -9.4649 2.00000
48 -9.3978 2.00000
49 -9.3247 2.00000
50 -8.7437 2.00000
51 -8.7353 2.00000
52 -8.6822 2.00000
53 -8.5321 2.00000
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55 -8.4350 2.00000
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57 -8.1038 2.00000
58 -7.9022 2.00000
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60 -7.6168 2.00000
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62 -7.5325 2.00000
63 -7.5104 2.00000
64 -7.3996 2.00000
65 -7.2842 2.00000
66 -7.0259 2.00000
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68 -6.8867 2.00000
69 -6.8129 2.00000
70 -6.7505 2.00000
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72 -6.6606 2.00000
73 -6.5682 2.00000
74 -6.4336 2.00000
75 -6.2065 2.00000
76 -6.0929 2.00000
77 -6.0848 2.00000
78 -6.0359 2.00000
79 -5.9883 2.00000
80 -5.9403 2.00000
81 -5.8815 2.00000
82 -5.8585 2.00000
83 -5.7313 2.00000
84 -5.6851 2.00000
85 -5.6481 2.00000
86 -5.5922 2.00000
87 -5.5429 2.00000
88 -5.5193 2.00000
89 -5.4735 2.00000
90 -5.4444 2.00000
91 -5.4346 2.00000
92 -5.3966 2.00000
93 -5.3228 2.00000
94 -5.2667 2.00000
95 -5.2404 2.00000
96 -5.1674 2.00000
97 -5.0741 2.00000
98 -5.0584 2.00000
99 -5.0096 2.00000
100 -4.9957 2.00000
101 -4.9618 2.00000
102 -4.9448 2.00000
103 -4.9213 2.00000
104 -4.7882 2.00000
105 -4.7489 2.00000
106 -4.7170 2.00000
107 -4.7079 2.00000
108 -4.6972 2.00000
109 -4.6021 2.00000
110 -4.5815 2.00000
111 -4.5691 2.00000
112 -4.5008 2.00000
113 -4.4886 2.00000
114 -4.3990 2.00000
115 -4.3706 2.00000
116 -4.3143 2.00000
117 -4.2801 2.00000
118 -4.2624 2.00000
119 -4.2366 2.00000
120 -4.1275 2.00000
121 -4.1177 2.00000
122 -4.0444 2.00000
123 -4.0014 2.00000
124 -3.9672 2.00000
125 -3.9011 2.00000
126 -3.8972 2.00000
127 -3.8713 2.00000
128 -3.7532 2.00000
129 -3.7077 2.00000
130 -3.5257 2.00000
131 -3.5021 2.00000
132 -3.4293 2.00000
133 -3.4043 2.00000
134 -3.3352 2.00000
135 -3.3280 2.00000
136 -3.1689 2.00000
137 -3.1621 2.00000
138 -3.1501 2.00000
139 -3.0948 2.00000
140 -3.0100 2.00000
141 -2.9600 2.00000
142 -2.9232 2.00000
143 -2.7616 2.00000
144 -2.6855 2.00000
145 -2.4104 2.00000
146 -2.4073 2.00000
147 -2.3291 2.00000
148 -2.2991 2.00000
149 -2.2875 2.00000
150 -2.2402 2.00000
151 -2.2260 2.00000
152 -2.1291 2.00000
153 -2.1170 2.00000
154 -2.0383 2.00000
155 -1.9955 2.00000
156 -1.9901 2.00000
157 -1.9587 2.00000
158 -1.9241 2.00000
159 -1.8996 2.00000
160 -1.7735 2.00000
161 -1.7444 2.00000
162 -1.4322 2.00656
163 -1.0934 1.79878
164 -0.9765 0.95202
165 0.2992 -0.00000
166 0.3084 -0.00000
167 0.7672 -0.00000
168 0.7706 -0.00000
169 1.4525 -0.00000
170 1.4832 -0.00000
171 1.5450 -0.00000
172 1.5495 -0.00000
173 1.5632 -0.00000
174 1.5774 -0.00000
175 1.7127 -0.00000
176 1.7187 -0.00000
177 1.9031 -0.00000
178 1.9154 -0.00000
179 2.1199 -0.00000
180 2.1344 -0.00000
181 2.1750 -0.00000
182 2.1894 -0.00000
183 2.2854 -0.00000
184 2.2883 -0.00000
185 2.3039 -0.00000
186 2.3159 -0.00000
187 2.3327 -0.00000
188 2.3380 -0.00000
189 2.5239 -0.00000
190 2.5283 -0.00000
191 2.5536 -0.00000
192 2.5628 -0.00000
193 2.7335 -0.00000
194 2.7562 -0.00000
195 3.2472 -0.00000
196 3.2565 -0.00000
197 3.3422 -0.00000
198 3.3542 -0.00000
199 3.4102 -0.00000
200 3.4228 -0.00000
201 3.4449 -0.00000
202 3.4541 -0.00000
203 3.5517 -0.00000
204 3.5809 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.1760 2.00000
2 -25.0163 2.00000
3 -24.4425 2.00000
4 -24.4240 2.00000
5 -22.0687 2.00000
6 -21.7681 2.00000
7 -21.7574 2.00000
8 -21.6388 2.00000
9 -21.2517 2.00000
10 -21.2508 2.00000
11 -21.2500 2.00000
12 -21.2484 2.00000
13 -21.0647 2.00000
14 -21.0385 2.00000
15 -20.8530 2.00000
16 -20.7900 2.00000
17 -20.7730 2.00000
18 -20.7516 2.00000
19 -20.7254 2.00000
20 -20.6338 2.00000
21 -20.4889 2.00000
22 -20.3956 2.00000
23 -15.3589 2.00000
24 -12.1910 2.00000
25 -12.1543 2.00000
26 -11.5411 2.00000
27 -11.4974 2.00000
28 -10.9005 2.00000
29 -10.8321 2.00000
30 -10.4935 2.00000
31 -10.4250 2.00000
32 -10.4147 2.00000
33 -10.4040 2.00000
34 -10.3347 2.00000
35 -10.2424 2.00000
36 -10.2379 2.00000
37 -10.2156 2.00000
38 -10.1888 2.00000
39 -10.1596 2.00000
40 -10.1294 2.00000
41 -10.1133 2.00000
42 -9.7951 2.00000
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44 -9.7255 2.00000
45 -9.7108 2.00000
46 -9.4139 2.00000
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48 -9.3523 2.00000
49 -9.2392 2.00000
50 -8.8806 2.00000
51 -8.8583 2.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28750.52841-34238.73620 28199.72510 94.68429 -36.80320 -64.52146
Hartree 33142.13151-27921.65562 32162.88532 68.45275 -44.68255 -53.19662
E(xc) -1327.81782 -1329.32486 -1327.41389 0.01538 0.14324 -0.14309
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augment -23.23846 -21.76387 -23.36870 0.05957 0.67603 1.66497
Kinetic 4560.07909 4540.05461 4514.80411 4.43378 5.23446 1.46378
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.5386997 -17.8356604 -18.5650065 -1.1862333 1.4366200 -0.9548313
in kB -3.4573872 -13.5864426 -14.1420272 -0.9036218 1.0943556 -0.7273496
external PRESSURE = -10.3952857 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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0.259E+02 0.622E+03 0.502E+02 -.496E+02 -.643E+03 -.565E+02 0.237E+02 0.210E+02 0.622E+01 0.406E-04 0.309E-03 0.233E-04
0.262E+02 0.624E+03 -.501E+02 -.501E+02 -.645E+03 0.566E+02 0.239E+02 0.210E+02 -.645E+01 -.684E-07 -.483E-03 -.557E-03
-.362E+01 -.428E+03 0.101E+02 0.267E+02 0.449E+03 -.165E+02 -.231E+02 -.207E+02 0.636E+01 0.134E-04 -.210E-03 -.658E-04
-.213E+02 -.350E+03 -.853E+02 0.557E+02 0.356E+03 0.799E+02 -.346E+02 -.626E+01 0.549E+01 0.526E-04 0.248E-03 -.405E-03
0.263E+02 0.624E+03 0.505E+02 -.502E+02 -.645E+03 -.568E+02 0.239E+02 0.209E+02 0.636E+01 0.658E-06 -.772E-03 0.957E-04
0.259E+02 0.619E+03 -.504E+02 -.497E+02 -.640E+03 0.562E+02 0.237E+02 0.206E+02 -.587E+01 0.326E-04 0.684E-04 0.435E-03
0.384E+02 -.309E+03 0.467E+02 -.659E+02 0.309E+03 -.253E+02 0.275E+02 -.673E+00 -.214E+02 -.109E-03 0.635E-03 0.429E-03
-.481E+02 -.439E+03 -.204E+02 0.703E+02 0.460E+03 0.263E+02 -.222E+02 -.214E+02 -.590E+01 -.202E-04 0.221E-03 -.762E-04
0.259E+02 0.621E+03 0.502E+02 -.496E+02 -.642E+03 -.564E+02 0.237E+02 0.209E+02 0.616E+01 -.806E-05 0.330E-03 0.150E-04
0.262E+02 0.623E+03 -.500E+02 -.501E+02 -.644E+03 0.565E+02 0.239E+02 0.209E+02 -.644E+01 -.244E-04 -.505E-03 -.559E-03
-.452E+02 -.447E+03 0.704E+01 0.676E+02 0.468E+03 -.134E+02 -.225E+02 -.208E+02 0.631E+01 -.188E-03 -.311E-03 -.300E-04
-.296E+01 -.201E+03 -.158E+02 0.158E+01 0.198E+03 -.146E+01 0.139E+01 0.306E+01 0.172E+02 -.196E-03 0.658E-03 -.474E-03
0.262E+02 0.624E+03 0.506E+02 -.500E+02 -.645E+03 -.570E+02 0.238E+02 0.209E+02 0.637E+01 -.240E-04 -.760E-03 0.952E-04
0.261E+02 0.620E+03 -.505E+02 -.498E+02 -.640E+03 0.564E+02 0.237E+02 0.207E+02 -.594E+01 0.128E-06 0.395E-04 0.428E-03
0.401E+02 -.858E+02 0.314E+02 -.452E+02 0.867E+02 -.359E+02 0.510E+01 -.940E+00 0.450E+01 -.361E-04 -.348E-04 -.126E-04
-.412E+02 0.109E+03 -.307E+02 0.465E+02 -.110E+03 0.354E+02 -.528E+01 0.839E+00 -.466E+01 -.116E-04 0.590E-04 0.239E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.111E+03 -.358E+02 -.531E+01 0.881E+00 0.470E+01 -.852E-05 -.866E-04 -.563E-04
0.421E+02 -.858E+02 -.288E+02 -.473E+02 0.870E+02 0.333E+02 0.516E+01 -.113E+01 -.446E+01 -.892E-04 -.280E-04 0.765E-04
0.499E+02 -.114E+03 -.528E+01 -.559E+02 0.119E+03 0.341E+01 0.601E+01 -.518E+01 0.194E+01 0.267E-05 0.307E-04 -.758E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.111E+03 0.357E+02 -.530E+01 0.877E+00 -.470E+01 -.139E-04 -.990E-04 -.389E-04
-.413E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.874E+00 0.465E+01 0.525E-05 0.417E-04 0.574E-04
-.348E+02 -.116E+03 0.240E+02 0.402E+02 0.122E+03 -.243E+02 -.544E+01 -.589E+01 0.255E+00 -.448E-04 0.520E-04 0.602E-04
0.375E+02 -.824E+02 0.299E+02 -.427E+02 0.834E+02 -.343E+02 0.515E+01 -.961E+00 0.441E+01 -.156E-05 -.343E-05 -.461E-05
-.413E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.528E+01 0.847E+00 -.467E+01 0.430E-06 0.511E-04 0.331E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.881E+00 0.470E+01 -.124E-04 -.881E-04 -.575E-04
0.347E+02 -.856E+02 -.330E+02 -.397E+02 0.866E+02 0.374E+02 0.505E+01 -.105E+01 -.444E+01 -.121E-03 -.237E-04 0.829E-04
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.531E+01 0.874E+00 -.470E+01 -.109E-04 -.103E-03 -.372E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.528E+01 0.851E+00 0.465E+01 0.442E-06 0.401E-04 0.542E-04
0.475E+01 -.540E+02 -.776E+00 -.364E+01 0.476E+02 -.105E+01 -.111E+01 0.658E+01 0.179E+01 0.104E-03 -.176E-03 -.152E-03
0.173E+02 -.488E+03 -.282E+02 -.195E+02 0.499E+03 0.304E+02 0.247E+01 -.112E+02 -.240E+01 0.302E-03 0.342E-03 -.414E-03
-.213E+03 -.755E+03 -.722E+02 0.256E+03 0.769E+03 0.654E+02 -.427E+02 -.142E+02 0.684E+01 -.731E-03 0.589E-03 -.104E-02
-.267E+01 -.756E+03 0.348E+03 0.104E+02 0.774E+03 -.393E+03 -.779E+01 -.178E+02 0.450E+02 0.452E-03 0.513E-03 0.161E-02
0.479E+02 -.782E+03 -.335E+03 -.589E+02 0.799E+03 0.378E+03 0.109E+02 -.169E+02 -.437E+02 -.137E-03 0.651E-04 -.186E-02
0.193E+03 -.744E+03 0.395E+02 -.233E+03 0.756E+03 -.306E+02 0.396E+02 -.119E+02 -.901E+01 0.744E-03 0.684E-03 0.408E-03
0.881E+02 -.860E+03 -.125E+03 -.943E+02 0.905E+03 0.135E+03 0.585E+01 -.447E+02 -.943E+01 0.522E-03 -.132E-02 -.791E-03
-.158E+03 -.812E+03 0.214E+03 0.160E+03 0.816E+03 -.217E+03 -.231E+01 -.520E+01 0.270E+01 -.386E-03 -.438E-03 0.134E-02
-----------------------------------------------------------------------------------------------
-.719E+02 0.527E+02 0.227E+02 -.142E-12 -.227E-12 0.256E-12 0.719E+02 -.527E+02 -.227E+02 0.352E-03 -.255E-02 -.136E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50069 7.77801 0.68237 0.003198 -0.009324 0.001455
6.50400 9.75353 4.81809 0.006343 0.003729 0.015570
0.75308 7.77519 2.09147 0.002197 0.000938 0.005677
0.75467 9.70333 3.44521 0.005753 0.004841 -0.004967
6.55571 13.70811 4.73403 0.032707 0.009312 -0.011176
0.79749 13.61272 3.33271 -0.038226 -0.008365 -0.027560
6.50706 11.60987 0.70560 0.008107 0.045481 -0.029102
6.47495 5.80721 4.79227 0.002189 0.001926 -0.004572
0.76254 11.60838 2.09129 -0.000931 0.019121 0.005482
0.72669 5.78823 3.40185 0.001881 0.003239 0.003615
2.56384 16.67974 5.69087 0.258195 0.112309 -0.215980
6.50381 7.79205 6.11780 0.000854 -0.000873 -0.003923
6.50636 9.71419 10.17582 0.003535 0.013192 0.007209
0.75617 7.80278 7.51894 0.004163 0.017531 0.006450
0.76189 9.78234 8.80604 0.003061 0.031739 -0.028472
6.50773 13.61066 10.28277 -0.014295 0.027089 0.013937
0.76620 13.71486 8.92087 0.065807 0.334010 -0.110637
6.51381 11.75177 6.09096 0.003546 -0.000464 0.044429
6.47513 5.78697 10.21676 -0.000289 -0.000867 -0.004774
0.75921 11.78527 7.51508 0.007782 -0.075386 -0.053387
0.72825 5.80854 8.83069 0.001846 0.005958 0.004269
2.66935 7.77727 0.68282 -0.002215 -0.003813 -0.000756
2.67368 9.75288 4.81424 -0.011780 0.032274 0.032795
4.58525 7.77732 2.09070 -0.003481 -0.010225 0.004101
4.59122 9.70292 3.44576 -0.009470 0.020092 -0.008476
2.71752 13.69065 4.71372 -0.037742 -0.102430 -0.069172
4.63983 13.63570 3.34441 0.035655 -0.000537 -0.042185
2.68482 11.60658 0.71910 0.005126 -0.011228 0.004628
2.64335 5.80138 4.79052 0.002428 0.010677 -0.003159
4.60167 11.61974 2.10771 0.012629 0.016069 -0.020072
4.55937 5.79125 3.40150 0.003969 -0.004136 0.008054
2.67008 7.78811 6.11580 0.001994 0.019771 -0.012182
2.67819 9.71715 10.18145 -0.006007 -0.006940 -0.002166
4.58647 7.79735 7.51581 -0.001400 0.006246 0.003049
4.59163 9.77217 8.80326 -0.009751 0.005936 -0.008102
2.66793 13.59422 10.30625 0.083072 -0.015786 0.029978
4.56948 13.68905 8.91164 0.035254 -0.161878 0.137291
2.67753 11.75344 6.09632 -0.006584 -0.039723 0.035706
2.64359 5.78612 10.21761 0.001477 0.001431 -0.005264
4.59732 11.76180 7.50638 -0.020321 0.003407 -0.025499
4.55913 5.80556 8.83014 0.002484 0.003268 0.003515
4.61237 16.71939 8.02215 -0.061924 0.256573 -0.229336
2.73684 15.04519 5.62456 -0.155562 -0.198173 0.070498
0.85512 14.93050 2.29240 0.011131 -0.001962 0.024855
2.55883 4.50448 5.86520 0.000392 0.004810 -0.000935
0.64083 4.48073 2.33999 -0.000861 -0.003610 0.001264
2.77719 14.90766 0.50588 0.012922 0.001293 -0.012892
0.99327 15.17815 8.16193 -0.179348 -0.329158 0.140632
2.55742 4.48179 0.44567 -0.000043 -0.004265 -0.000351
0.64316 4.52299 7.74287 0.000110 -0.004661 0.001951
6.53719 15.04527 5.69975 0.033536 -0.034467 0.027568
4.70657 14.93663 2.28763 0.014584 -0.017438 0.024651
6.38926 4.51162 5.86828 -0.000673 -0.003417 -0.000584
4.47473 4.48419 2.33923 -0.001048 -0.005800 0.000933
6.60368 14.92691 0.48479 0.011197 0.014475 -0.017143
4.55659 15.08015 8.05961 0.004189 -0.158103 -0.037186
6.39014 4.48292 0.44500 -0.002130 -0.006122 -0.000015
4.47377 4.51754 7.74515 0.001289 -0.002585 0.001228
0.09173 15.03227 1.63905 -0.020755 -0.006385 -0.001488
7.15013 4.42514 6.51945 0.003279 -0.004075 0.000823
1.39988 4.38919 1.68919 0.002867 -0.004350 -0.001745
2.01134 15.03573 1.14902 -0.029357 0.025762 0.033338
0.24945 15.77425 7.93898 -0.010674 -0.009874 0.064099
7.14861 4.39175 1.09677 0.003438 -0.004270 0.001275
1.40534 4.43137 7.09395 0.003532 -0.005689 -0.002200
7.22224 15.74721 5.64567 -0.069944 0.046478 -0.049135
3.93356 15.04091 1.64485 -0.015137 0.014102 0.004830
3.31893 4.41706 6.51688 0.004001 -0.001643 0.000828
5.23312 4.39262 1.68759 0.003576 -0.003726 -0.001110
5.84039 15.04508 1.13787 -0.013041 0.001903 0.001221
3.31641 4.39113 1.09668 0.004135 -0.004433 0.002911
5.23539 4.42907 7.09502 0.003911 -0.005403 -0.001885
3.35112 18.87306 7.08483 -0.001293 0.228272 -0.037184
3.56041 17.32698 6.86181 0.267351 0.154957 -0.143871
6.15560 17.08818 7.81284 0.169943 0.013224 -0.030380
2.77325 17.18295 4.19944 -0.087219 0.051846 -0.106164
4.26393 17.22755 9.49341 -0.032882 0.006951 0.036411
0.98930 16.93233 5.98947 0.049778 -0.007629 -0.092445
3.20050 19.80684 7.32253 -0.382802 0.557741 0.505337
4.55583 18.91536 5.50273 0.026772 -0.848760 0.145771
-----------------------------------------------------------------------------------
total drift: 0.006748 0.000283 -0.001240
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.1605177258 eV
energy without entropy= -444.0968589595 energy(sigma->0) = -444.13929814
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.723 0.927 0.061 1.711
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.921 0.166 1.793
6 0.711 0.922 0.152 1.785
7 0.726 0.935 0.059 1.720
8 0.706 0.915 0.149 1.770
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.149 1.772
11 0.627 0.954 0.485 2.066
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.924 0.057 1.706
15 0.724 0.920 0.060 1.704
16 0.712 0.920 0.152 1.783
17 0.706 0.917 0.160 1.784
18 0.726 0.918 0.055 1.699
19 0.706 0.917 0.149 1.773
20 0.727 0.913 0.054 1.694
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.924 0.060 1.707
24 0.725 0.925 0.057 1.707
25 0.723 0.933 0.062 1.718
26 0.704 0.921 0.175 1.801
27 0.712 0.919 0.153 1.784
28 0.726 0.941 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.726 0.936 0.058 1.721
31 0.706 0.916 0.149 1.772
32 0.725 0.925 0.057 1.707
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.927 0.154 1.792
37 0.704 0.920 0.175 1.798
38 0.726 0.916 0.055 1.697
39 0.706 0.917 0.149 1.773
40 0.726 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.626 0.958 0.491 2.075
43 1.238 2.974 0.005 4.217
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.189
46 1.247 2.932 0.009 4.188
47 1.247 2.937 0.009 4.194
48 1.246 2.934 0.010 4.191
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.943 0.010 4.197
52 1.247 2.936 0.009 4.193
53 1.247 2.933 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.192
56 1.237 2.975 0.005 4.218
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.144 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.007 0.000 0.141
74 0.995 2.117 0.006 3.118
75 1.472 3.755 0.005 5.233
76 1.475 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.473 3.738 0.007 5.218
80 1.495 3.570 0.000 5.065
--------------------------------------------------
tot 61.83 110.39 5.04 177.26
total amount of memory used by VASP MPI-rank0 810220. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9205. 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): 807.314
User time (sec): 804.950
System time (sec): 2.364
Elapsed time (sec): 807.642
Maximum memory used (kb): 1592160.
Average memory used (kb): N/A
Minor page faults: 188684
Major page faults: 0
Voluntary context switches: 10511