iterations/neb0_image02_iter17_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 11:51:10
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.35 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.35 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.344 0.658 0.523- 76 1.59 78 1.62 43 1.64 74 1.68
12 0.848 0.307 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 1 2.36 35 2.36 15 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.68 17 2.35 7 2.35 37 2.36
17 0.098 0.540 0.824- 48 1.66 16 2.35 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 15 2.37 18 2.37 38 2.38 17 2.40
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.434- 43 1.66 27 2.36 6 2.36 38 2.38
27 0.606 0.538 0.308- 52 1.68 30 2.36 26 2.36 5 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 27 2.36 7 2.36 28 2.37
31 0.594 0.228 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 14 2.37 34 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.950- 47 1.68 28 2.35 37 2.35 17 2.36
37 0.597 0.540 0.824- 56 1.65 36 2.35 16 2.36 40 2.39
38 0.350 0.463 0.563- 23 2.37 40 2.38 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.39
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.741- 77 1.59 75 1.61 56 1.63 74 1.68
43 0.359 0.593 0.520- 11 1.64 26 1.66
44 0.112 0.589 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.117 0.597 0.747- 63 0.98 17 1.66
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.521- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.595 0.742- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.026 0.624 0.734- 48 0.98
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.942 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.726 0.640- 74 1.06
74 0.467 0.685 0.635- 73 1.06 42 1.68 11 1.68
75 0.805 0.673 0.721- 42 1.61
76 0.377 0.680 0.388- 11 1.59
77 0.559 0.681 0.876- 42 1.59
78 0.138 0.669 0.545- 11 1.62
79 0.428 0.793 0.664- 80 1.69
80 0.571 0.778 0.550- 79 1.69
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)
0.848052250 0.306857960 0.063201190
0.848396610 0.385072660 0.444709650
0.097906840 0.306834700 0.193130750
0.098247690 0.383024030 0.317945850
0.854839700 0.541006510 0.435409260
0.103288690 0.537194150 0.307876080
0.848792410 0.458110540 0.065322280
0.844423660 0.229034010 0.442060110
0.099101450 0.458191670 0.192974740
0.094429420 0.228364880 0.314143190
0.343927770 0.657940940 0.523093590
0.848109700 0.307475460 0.564309690
0.849137880 0.383306410 0.939035100
0.098100690 0.307731100 0.693492690
0.099182580 0.385736490 0.812054370
0.849240090 0.536752090 0.949457530
0.098071980 0.540449540 0.823662440
0.849939020 0.463933120 0.562388620
0.844457090 0.228283230 0.942764290
0.099001040 0.464224070 0.692622430
0.094468900 0.229124600 0.814956860
0.347884230 0.306828570 0.063254330
0.348692800 0.384743770 0.444280630
0.597973600 0.306809060 0.192939330
0.598801440 0.383003160 0.317673190
0.354555050 0.539273940 0.433536430
0.605631000 0.537653370 0.307951880
0.349627840 0.458019140 0.066047610
0.344526220 0.228883960 0.441991680
0.599915550 0.458462450 0.193766380
0.594488090 0.228331940 0.313955500
0.348000960 0.307276970 0.564324910
0.348911960 0.383306010 0.939297310
0.598080980 0.307601430 0.693371010
0.599037510 0.385446880 0.812386520
0.348586020 0.536569400 0.950484330
0.597450480 0.539640930 0.823536040
0.349551400 0.463203050 0.563203100
0.344333140 0.228260750 0.942843190
0.599891800 0.463832910 0.692429580
0.594393800 0.229053140 0.815019630
0.602337340 0.659170650 0.741033230
0.359324020 0.593320290 0.519823960
0.111732370 0.589495160 0.212266650
0.333537420 0.177697840 0.541408930
0.083353670 0.176710800 0.216022620
0.361134310 0.588677560 0.046120930
0.116848750 0.596961710 0.747317430
0.333385310 0.176660930 0.041106120
0.083592590 0.178192860 0.714815860
0.846863540 0.595186550 0.520708000
0.614177100 0.589124180 0.210152880
0.833490080 0.177922430 0.541680230
0.583595850 0.176660340 0.215878410
0.862214380 0.589209170 0.044231840
0.591804210 0.594802090 0.742362580
0.833599980 0.176701780 0.041078740
0.583475930 0.178112260 0.714920150
0.011971380 0.593289640 0.151986160
0.932753280 0.174642070 0.601867380
0.182363500 0.173210840 0.155875190
0.261522420 0.593316550 0.106220020
0.025800240 0.623642790 0.734249890
0.932483910 0.173296670 0.101392400
0.182947740 0.174770550 0.654770430
0.942197790 0.621030530 0.521131540
0.512902280 0.593269320 0.151037890
0.432674920 0.174403320 0.601663100
0.682506870 0.173199890 0.155615020
0.762298490 0.593288910 0.104712960
0.432414800 0.173193210 0.101261350
0.682808800 0.174781050 0.654811570
0.456430920 0.726249430 0.640147720
0.467223710 0.684634870 0.634882420
0.805225250 0.673275210 0.721331620
0.377315300 0.679979780 0.387846130
0.558843000 0.680857360 0.875632600
0.138145290 0.669417660 0.545313370
0.427869890 0.792765110 0.664190530
0.571426720 0.778463900 0.550480170
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)
0.84805225 0.30685796 0.06320119
0.84839661 0.38507266 0.44470965
0.09790684 0.30683470 0.19313075
0.09824769 0.38302403 0.31794585
0.85483970 0.54100651 0.43540926
0.10328869 0.53719415 0.30787608
0.84879241 0.45811054 0.06532228
0.84442366 0.22903401 0.44206011
0.09910145 0.45819167 0.19297474
0.09442942 0.22836488 0.31414319
0.34392777 0.65794094 0.52309359
0.84810970 0.30747546 0.56430969
0.84913788 0.38330641 0.93903510
0.09810069 0.30773110 0.69349269
0.09918258 0.38573649 0.81205437
0.84924009 0.53675209 0.94945753
0.09807198 0.54044954 0.82366244
0.84993902 0.46393312 0.56238862
0.84445709 0.22828323 0.94276429
0.09900104 0.46422407 0.69262243
0.09446890 0.22912460 0.81495686
0.34788423 0.30682857 0.06325433
0.34869280 0.38474377 0.44428063
0.59797360 0.30680906 0.19293933
0.59880144 0.38300316 0.31767319
0.35455505 0.53927394 0.43353643
0.60563100 0.53765337 0.30795188
0.34962784 0.45801914 0.06604761
0.34452622 0.22888396 0.44199168
0.59991555 0.45846245 0.19376638
0.59448809 0.22833194 0.31395550
0.34800096 0.30727697 0.56432491
0.34891196 0.38330601 0.93929731
0.59808098 0.30760143 0.69337101
0.59903751 0.38544688 0.81238652
0.34858602 0.53656940 0.95048433
0.59745048 0.53964093 0.82353604
0.34955140 0.46320305 0.56320310
0.34433314 0.22826075 0.94284319
0.59989180 0.46383291 0.69242958
0.59439380 0.22905314 0.81501963
0.60233734 0.65917065 0.74103323
0.35932402 0.59332029 0.51982396
0.11173237 0.58949516 0.21226665
0.33353742 0.17769784 0.54140893
0.08335367 0.17671080 0.21602262
0.36113431 0.58867756 0.04612093
0.11684875 0.59696171 0.74731743
0.33338531 0.17666093 0.04110612
0.08359259 0.17819286 0.71481586
0.84686354 0.59518655 0.52070800
0.61417710 0.58912418 0.21015288
0.83349008 0.17792243 0.54168023
0.58359585 0.17666034 0.21587841
0.86221438 0.58920917 0.04423184
0.59180421 0.59480209 0.74236258
0.83359998 0.17670178 0.04107874
0.58347593 0.17811226 0.71492015
0.01197138 0.59328964 0.15198616
0.93275328 0.17464207 0.60186738
0.18236350 0.17321084 0.15587519
0.26152242 0.59331655 0.10622002
0.02580024 0.62364279 0.73424989
0.93248391 0.17329667 0.10139240
0.18294774 0.17477055 0.65477043
0.94219779 0.62103053 0.52113154
0.51290228 0.59326932 0.15103789
0.43267492 0.17440332 0.60166310
0.68250687 0.17319989 0.15561502
0.76229849 0.59328891 0.10471296
0.43241480 0.17319321 0.10126135
0.68280880 0.17478105 0.65481157
0.45643092 0.72624943 0.64014772
0.46722371 0.68463487 0.63488242
0.80522525 0.67327521 0.72133162
0.37731530 0.67997978 0.38784613
0.55884300 0.68085736 0.87563260
0.13814529 0.66941766 0.54531337
0.42786989 0.79276511 0.66419053
0.57142672 0.77846390 0.55048017
position of ions in cartesian coordinates (Angst):
6.49870920 7.77154607 0.68492773
6.50134806 9.75242720 4.81943410
0.75026991 7.77095698 2.09300815
0.75288187 9.70054319 3.44566184
6.55072211 13.70163907 4.71864336
0.79151156 13.60508648 3.33653313
6.50438112 11.60219916 0.70791453
6.47090295 5.80056114 4.79072035
0.75942432 11.60425387 2.09131743
0.72362209 5.78361462 3.40445143
2.63555289 16.66314383 5.66890124
6.49914944 7.78718500 6.11557083
6.50702849 9.70769480 10.17656753
0.75175540 7.79365938 7.51556059
0.76004603 9.76923949 8.80044434
6.50781173 13.59389078 10.28951811
0.75153539 13.68753314 8.92624401
6.51316770 11.74966298 6.09475170
6.47115913 5.78154674 10.21698173
0.75865487 11.75703164 7.50612936
0.72392463 5.80285544 8.83189938
2.66587164 7.77080173 0.68550362
2.67206780 9.74409767 4.81478470
4.58233149 7.77030762 2.09093368
4.58867531 9.70001463 3.44270696
2.71699080 13.65775966 4.69834701
4.64101092 13.61671678 3.33735459
2.67923310 11.59988434 0.71577512
2.64013888 5.79676095 4.78997875
4.59721285 11.61111170 2.09989664
4.55562168 5.78278038 3.40241738
2.66676616 7.78215800 6.11573577
2.67374724 9.70768467 10.17940917
4.58315436 7.79037534 7.51424191
4.59048434 9.76190477 8.80404394
2.67124953 13.58926394 10.30064581
4.57832277 13.66705412 8.92487418
2.67864733 11.73117308 6.10357843
2.63865929 5.78097741 10.21783679
4.59703085 11.74712505 7.50403939
4.55489913 5.80104563 8.83257964
4.61577127 16.69428772 8.03076978
2.75353590 15.02654833 5.63346741
0.85621632 14.92967232 2.30038888
2.55593060 4.50041104 5.86738934
0.63874751 4.47541306 2.34109330
2.76740833 14.90896562 0.49982451
0.89542366 15.11877166 8.09887329
2.55476497 4.47415005 0.44547771
0.64057838 4.51294801 7.74664533
6.48959999 15.07381360 5.64304798
4.70650054 14.92027681 2.27748140
6.38711783 4.50609905 5.87032949
4.47215336 4.47413510 2.33953046
6.60723502 14.92242928 0.47935195
4.53505484 15.06407669 8.04517629
6.38796001 4.47518462 0.44518099
4.47123440 4.51090672 7.74777554
0.09173788 15.02577208 1.64711353
7.14778166 4.42301999 6.52259328
1.39746974 4.38677238 1.68925996
2.00407246 15.02645361 1.15113397
0.19770982 15.79450203 7.95725696
7.14571745 4.38894612 1.09881580
1.40194683 4.42627390 7.09591739
7.22015588 15.72834341 5.64763799
3.93042146 15.02525745 1.63683688
3.31563118 4.41697336 6.52037945
5.23011840 4.38649505 1.68644043
5.84156956 15.02575359 1.13480157
3.31363785 4.38632588 1.09739558
5.23243212 4.42653983 7.09636324
3.49767578 18.39313831 6.93744728
3.58038201 17.33919964 6.88038585
6.17052161 17.05150262 7.81725831
2.89140488 17.22130390 4.20318935
4.28246979 17.24352967 9.48945815
1.05862117 16.95380554 5.90970277
3.27880975 20.07772773 7.19800546
4.37890010 19.71553242 5.96569673
--------------------------------------------------------------------------------------------------------
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 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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 2360
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2089082E+04 (-0.1160724E+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 = 22040.65298889
-Hartree energ DENC = -36224.39435209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71368825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01468663
eigenvalues EBANDS = -536.99201551
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2089.08234906 eV
energy without entropy = 2089.06766243 energy(sigma->0) = 2089.07745352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2231177E+04 (-0.2143912E+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 = 22040.65298889
-Hartree energ DENC = -36224.39435209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71368825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00587110
eigenvalues EBANDS = -2768.15981580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.09426676 eV
energy without entropy = -142.10013786 energy(sigma->0) = -142.09622380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3206142E+03 (-0.3157344E+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 = 22040.65298889
-Hartree energ DENC = -36224.39435209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71368825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02610138
eigenvalues EBANDS = -3088.74205965
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.70848310 eV
energy without entropy = -462.68238172 energy(sigma->0) = -462.69978264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1342235E+02 (-0.1336360E+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 = 22040.65298889
-Hartree energ DENC = -36224.39435209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71368825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03113880
eigenvalues EBANDS = -3102.15937721
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.13083808 eV
energy without entropy = -476.09969928 energy(sigma->0) = -476.12045848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4762958E+00 (-0.4759613E+00)
number of electron 325.9999732 magnetization
augmentation part 12.3428125 magnetization
Broyden mixing:
rms(total) = 0.43339E+01 rms(broyden)= 0.43308E+01
rms(prec ) = 0.45377E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36224.39435209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.71368825
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03112121
eigenvalues EBANDS = -3102.63569061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.60713388 eV
energy without entropy = -476.57601268 energy(sigma->0) = -476.59676015
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.2136156E+02 (-0.1491713E+02)
number of electron 325.9999788 magnetization
augmentation part 7.8801515 magnetization
Broyden mixing:
rms(total) = 0.40787E+01 rms(broyden)= 0.40769E+01
rms(prec ) = 0.44774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5440
0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36611.88452685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.95432735
PAW double counting = 19960.74907303 -19292.33679586
entropy T*S EENTRO = 0.01803762
eigenvalues EBANDS = -2714.28055496
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -455.24557657 eV
energy without entropy = -455.26361420 energy(sigma->0) = -455.25158911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.2290205E+01 (-0.4260166E+01)
number of electron 325.9999768 magnetization
augmentation part 9.6163013 magnetization
Broyden mixing:
rms(total) = 0.21966E+01 rms(broyden)= 0.21941E+01
rms(prec ) = 0.23371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7630
1.1617 0.3642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36651.37118795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37367620
PAW double counting = 23608.72629684 -22938.28058411
entropy T*S EENTRO = -0.02173728
eigenvalues EBANDS = -2672.91669875
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.95537195 eV
energy without entropy = -452.93363468 energy(sigma->0) = -452.94812620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.6933954E+01 (-0.9517171E+00)
number of electron 325.9999770 magnetization
augmentation part 9.6667723 magnetization
Broyden mixing:
rms(total) = 0.13224E+01 rms(broyden)= 0.13223E+01
rms(prec ) = 0.14642E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1236
0.4065 0.9457 2.0187
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36698.01409131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.23176570
PAW double counting = 29102.59983220 -28433.11941903
entropy T*S EENTRO = -0.01794022
eigenvalues EBANDS = -2623.23642801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.02141757 eV
energy without entropy = -446.00347735 energy(sigma->0) = -446.01543750
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.2016302E+01 (-0.2969397E+01)
number of electron 325.9999811 magnetization
augmentation part 8.2800507 magnetization
Broyden mixing:
rms(total) = 0.18770E+01 rms(broyden)= 0.18711E+01
rms(prec ) = 0.20846E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9107
1.9424 0.9913 0.3545 0.3545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36723.55904033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85725075
PAW double counting = 34990.18744153 -34321.98036530
entropy T*S EENTRO = -0.09506723
eigenvalues EBANDS = -2604.98280174
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.03771922 eV
energy without entropy = -447.94265199 energy(sigma->0) = -448.00603014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) : 0.2040373E+01 (-0.1372355E+01)
number of electron 325.9999811 magnetization
augmentation part 8.8453705 magnetization
Broyden mixing:
rms(total) = 0.10361E+01 rms(broyden)= 0.10329E+01
rms(prec ) = 0.10792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
1.9567 0.9800 0.3861 0.2715 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36728.93526831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.17279588
PAW double counting = 34790.85554540 -34122.13643912
entropy T*S EENTRO = 0.00876369
eigenvalues EBANDS = -2597.49760644
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99734581 eV
energy without entropy = -446.00610950 energy(sigma->0) = -446.00026704
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) : 0.1244468E+00 (-0.2608871E-01)
number of electron 325.9999811 magnetization
augmentation part 8.9151242 magnetization
Broyden mixing:
rms(total) = 0.96909E+00 rms(broyden)= 0.96892E+00
rms(prec ) = 0.10087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7838
1.9548 0.9460 0.5169 0.5169 0.3841 0.3841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36728.25630145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.31127181
PAW double counting = 34805.95924437 -34137.20563125
entropy T*S EENTRO = 0.03545267
eigenvalues EBANDS = -2598.25179822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.87289898 eV
energy without entropy = -445.90835164 energy(sigma->0) = -445.88471653
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.1284094E-01 (-0.4437196E-02)
number of electron 325.9999811 magnetization
augmentation part 8.8509383 magnetization
Broyden mixing:
rms(total) = 0.96438E+00 rms(broyden)= 0.96438E+00
rms(prec ) = 0.10142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0349
1.5935 1.5935 1.3232 1.3232 0.4324 0.4893 0.4893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36728.65648509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57165161
PAW double counting = 34716.99826861 -34048.28886255
entropy T*S EENTRO = 0.02689079
eigenvalues EBANDS = -2598.07206639
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.88573992 eV
energy without entropy = -445.91263071 energy(sigma->0) = -445.89470352
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.1213190E+01 (-0.6313605E+00)
number of electron 325.9999809 magnetization
augmentation part 8.0118833 magnetization
Broyden mixing:
rms(total) = 0.21309E+01 rms(broyden)= 0.21269E+01
rms(prec ) = 0.24364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0729
2.4989 2.4989 0.8620 0.8620 0.5546 0.5546 0.4374 0.3145
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36715.62489234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79260972
PAW double counting = 33659.74590026 -32990.87906056
entropy T*S EENTRO = 0.01800091
eigenvalues EBANDS = -2613.68635062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.09892954 eV
energy without entropy = -447.11693045 energy(sigma->0) = -447.10492984
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.2037562E+01 (-0.1247740E+01)
number of electron 325.9999812 magnetization
augmentation part 8.8158806 magnetization
Broyden mixing:
rms(total) = 0.54845E+00 rms(broyden)= 0.53764E+00
rms(prec ) = 0.59575E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
2.3707 2.3707 0.8809 0.8809 0.5990 0.5990 0.4966 0.4966 0.2995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36714.59340360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.77562501
PAW double counting = 33210.51395626 -32541.20295988
entropy T*S EENTRO = 0.03141507
eigenvalues EBANDS = -2613.12086365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.06136770 eV
energy without entropy = -445.09278277 energy(sigma->0) = -445.07183939
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1588480E+00 (-0.2110010E-01)
number of electron 325.9999811 magnetization
augmentation part 8.8582199 magnetization
Broyden mixing:
rms(total) = 0.47171E+00 rms(broyden)= 0.47121E+00
rms(prec ) = 0.53172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9842
2.2608 2.2608 0.8316 0.8316 0.8611 0.8611 0.5960 0.5960 0.4455 0.2976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36717.49588912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.79208966
PAW double counting = 33839.61891216 -33170.33909344
entropy T*S EENTRO = 0.03272157
eigenvalues EBANDS = -2610.36381958
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.22021566 eV
energy without entropy = -445.25293723 energy(sigma->0) = -445.23112285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1970533E+00 (-0.1138869E-01)
number of electron 325.9999811 magnetization
augmentation part 8.8814164 magnetization
Broyden mixing:
rms(total) = 0.43273E+00 rms(broyden)= 0.43270E+00
rms(prec ) = 0.49820E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9768
2.4659 1.6887 1.0642 1.0642 1.0144 1.0144 0.5738 0.5738 0.5224 0.4629
0.3003
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36719.82286690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57206508
PAW double counting = 34153.66475427 -33484.33145819
entropy T*S EENTRO = 0.02325294
eigenvalues EBANDS = -2607.66377268
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02316238 eV
energy without entropy = -445.04641533 energy(sigma->0) = -445.03091336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1853880E+00 (-0.9310887E-02)
number of electron 325.9999809 magnetization
augmentation part 8.9380157 magnetization
Broyden mixing:
rms(total) = 0.34516E+00 rms(broyden)= 0.34502E+00
rms(prec ) = 0.40250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9625
2.4554 1.7542 1.1898 1.1898 1.0379 1.0379 0.5527 0.5527 0.5194 0.5194
0.4439 0.2972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36723.07462134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.48480265
PAW double counting = 34360.88455289 -33691.49632038
entropy T*S EENTRO = 0.02054778
eigenvalues EBANDS = -2604.19159906
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83777437 eV
energy without entropy = -444.85832215 energy(sigma->0) = -444.84462363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1054639E+00 (-0.9065262E-03)
number of electron 325.9999810 magnetization
augmentation part 8.9348464 magnetization
Broyden mixing:
rms(total) = 0.36176E+00 rms(broyden)= 0.36176E+00
rms(prec ) = 0.42378E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0185
2.6005 1.6660 1.6660 1.2130 1.2130 0.9544 0.6381 0.6381 0.6801 0.6801
0.4544 0.5382 0.2987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36724.90685462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.42246075
PAW double counting = 34449.70802828 -33780.28898566
entropy T*S EENTRO = 0.00555900
eigenvalues EBANDS = -2602.20738134
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.73231050 eV
energy without entropy = -444.73786950 energy(sigma->0) = -444.73416350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2368
total energy-change (2. order) : 0.2980051E+00 (-0.5036815E-02)
number of electron 325.9999807 magnetization
augmentation part 9.0025443 magnetization
Broyden mixing:
rms(total) = 0.26089E+00 rms(broyden)= 0.26072E+00
rms(prec ) = 0.30526E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0578
2.3027 2.3027 2.3859 1.0363 1.0363 0.9428 0.9428 0.5970 0.5970 0.6726
0.6726 0.4533 0.5692 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36731.21221968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.33456031
PAW double counting = 34661.18596306 -33991.72155824
entropy T*S EENTRO = -0.01308724
eigenvalues EBANDS = -2595.54282676
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43430545 eV
energy without entropy = -444.42121821 energy(sigma->0) = -444.42994303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1015109E+00 (-0.1744466E-01)
number of electron 325.9999801 magnetization
augmentation part 9.1138954 magnetization
Broyden mixing:
rms(total) = 0.17879E+00 rms(broyden)= 0.17711E+00
rms(prec ) = 0.18616E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0079
2.4225 2.1506 2.1506 0.9504 0.9504 1.0343 1.0343 0.6516 0.6516 0.5889
0.5889 0.5967 0.5967 0.4519 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36736.10669013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24493618
PAW double counting = 34754.20923301 -34084.72017998
entropy T*S EENTRO = -0.01841139
eigenvalues EBANDS = -2590.47654532
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33279454 eV
energy without entropy = -444.31438315 energy(sigma->0) = -444.32665741
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.2231054E-01 (-0.1064210E-01)
number of electron 325.9999806 magnetization
augmentation part 9.0355483 magnetization
Broyden mixing:
rms(total) = 0.21176E+00 rms(broyden)= 0.21125E+00
rms(prec ) = 0.25145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
2.2242 2.2242 2.4412 1.0248 1.0248 1.0511 1.0511 0.6307 0.6307 0.5727
0.5727 0.6776 0.2985 0.5129 0.5129 0.4489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36734.98754025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29248573
PAW double counting = 34766.98877637 -34097.50231423
entropy T*S EENTRO = -0.01821418
eigenvalues EBANDS = -2591.66316163
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.35510509 eV
energy without entropy = -444.33689091 energy(sigma->0) = -444.34903369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.1987262E-01 (-0.4545491E-03)
number of electron 325.9999805 magnetization
augmentation part 9.0541221 magnetization
Broyden mixing:
rms(total) = 0.17314E+00 rms(broyden)= 0.17312E+00
rms(prec ) = 0.20550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1235
3.0400 3.0400 2.3853 1.1957 1.1957 1.2375 1.2375 0.6325 0.6325 0.7642
0.7642 0.5838 0.5838 0.2985 0.4509 0.5284 0.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36736.69092165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27237998
PAW double counting = 34807.56290781 -34138.06922911
entropy T*S EENTRO = -0.02332293
eigenvalues EBANDS = -2589.92190966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.33523246 eV
energy without entropy = -444.31190953 energy(sigma->0) = -444.32745815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.7437150E-01 (-0.3154829E-01)
number of electron 325.9999798 magnetization
augmentation part 9.1713695 magnetization
Broyden mixing:
rms(total) = 0.69616E-01 rms(broyden)= 0.64775E-01
rms(prec ) = 0.67472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1543
3.5211 3.5211 2.3920 1.3121 1.3121 1.1810 1.1810 0.6004 0.6004 0.7149
0.7149 0.7134 0.7134 0.5861 0.4519 0.2985 0.4814 0.4814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36743.82484327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13861810
PAW double counting = 34925.69508518 -34256.12719107
entropy T*S EENTRO = -0.02724707
eigenvalues EBANDS = -2582.65014593
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.26086096 eV
energy without entropy = -444.23361390 energy(sigma->0) = -444.25177861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.1565906E-01 (-0.2891901E-02)
number of electron 325.9999797 magnetization
augmentation part 9.1944226 magnetization
Broyden mixing:
rms(total) = 0.82184E-01 rms(broyden)= 0.81651E-01
rms(prec ) = 0.91284E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1075
3.5584 3.5584 2.3852 1.3041 1.3041 1.1817 1.1817 0.7462 0.7462 0.6990
0.6990 0.5947 0.5947 0.5626 0.4522 0.2985 0.4706 0.4706 0.2352
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36747.05407737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.12390586
PAW double counting = 34983.44454717 -34313.86623005
entropy T*S EENTRO = -0.03393332
eigenvalues EBANDS = -2579.42559542
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27652003 eV
energy without entropy = -444.24258671 energy(sigma->0) = -444.26520892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.7270348E-03 (-0.3901515E-03)
number of electron 325.9999799 magnetization
augmentation part 9.1776999 magnetization
Broyden mixing:
rms(total) = 0.48618E-01 rms(broyden)= 0.48512E-01
rms(prec ) = 0.52737E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1396
3.8784 3.8784 2.3870 1.3711 1.3711 1.1154 1.1154 0.8266 0.8266 0.6607
0.6607 0.2985 0.4513 0.6030 0.5715 0.5715 0.5801 0.5801 0.5223 0.5223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36747.30776863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13354519
PAW double counting = 34971.92086354 -34302.34692577
entropy T*S EENTRO = -0.02656322
eigenvalues EBANDS = -2579.18380719
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27579299 eV
energy without entropy = -444.24922978 energy(sigma->0) = -444.26693859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.2669308E-02 (-0.3794082E-03)
number of electron 325.9999800 magnetization
augmentation part 9.1597756 magnetization
Broyden mixing:
rms(total) = 0.81292E-01 rms(broyden)= 0.81192E-01
rms(prec ) = 0.83192E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1735
3.8207 3.8207 2.3690 2.3690 1.1798 1.1798 1.0704 1.0704 0.9227 0.9227
0.6629 0.6629 0.5843 0.5843 0.5327 0.5327 0.2985 0.5435 0.5435 0.4514
0.5223
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36749.75133723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15203277
PAW double counting = 34978.19695369 -34308.62810874
entropy T*S EENTRO = -0.02184078
eigenvalues EBANDS = -2576.76102510
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27846230 eV
energy without entropy = -444.25662152 energy(sigma->0) = -444.27118204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.3331666E-01 (-0.1371422E-02)
number of electron 325.9999794 magnetization
augmentation part 9.2590867 magnetization
Broyden mixing:
rms(total) = 0.19595E+00 rms(broyden)= 0.19463E+00
rms(prec ) = 0.22651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1385
3.7330 3.7330 2.4940 2.1800 1.2229 1.2229 1.2240 1.2240 0.8448 0.8448
0.6934 0.6934 0.6033 0.6033 0.6733 0.2985 0.4515 0.5100 0.4700 0.4700
0.4281 0.4281
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36756.83018740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.17870194
PAW double counting = 34989.97581491 -34320.39489867
entropy T*S EENTRO = -0.05145159
eigenvalues EBANDS = -2569.72462124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.31177896 eV
energy without entropy = -444.26032737 energy(sigma->0) = -444.29462843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.8912899E-02 (-0.5708987E-03)
number of electron 325.9999796 magnetization
augmentation part 9.2206423 magnetization
Broyden mixing:
rms(total) = 0.12900E+00 rms(broyden)= 0.12891E+00
rms(prec ) = 0.14897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
3.6872 3.6872 2.6674 2.3026 1.4584 1.4584 1.1619 1.1619 0.8657 0.8657
0.7454 0.7454 0.5983 0.5983 0.5280 0.5280 0.5544 0.5544 0.5569 0.4515
0.2985 0.4114 0.4114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36755.61287002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21446952
PAW double counting = 34966.00800187 -34296.44403491
entropy T*S EENTRO = -0.04214684
eigenvalues EBANDS = -2570.96114878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.30286606 eV
energy without entropy = -444.26071922 energy(sigma->0) = -444.28881712
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) : 0.1954723E-01 (-0.4954519E-03)
number of electron 325.9999798 magnetization
augmentation part 9.1768476 magnetization
Broyden mixing:
rms(total) = 0.66243E-01 rms(broyden)= 0.65398E-01
rms(prec ) = 0.71911E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1386
3.5496 3.5496 2.6376 2.3295 1.6758 1.6758 1.1045 1.1045 0.8940 0.8940
0.7801 0.7801 0.6077 0.6077 0.7577 0.5308 0.5308 0.5885 0.5885 0.2985
0.5471 0.4515 0.4218 0.4218
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36754.14536162
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.25997385
PAW double counting = 34919.76231900 -34250.21414631
entropy T*S EENTRO = -0.02879235
eigenvalues EBANDS = -2572.45217449
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28331883 eV
energy without entropy = -444.25452648 energy(sigma->0) = -444.27372138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2768184E-02 (-0.3381413E-03)
number of electron 325.9999798 magnetization
augmentation part 9.1793550 magnetization
Broyden mixing:
rms(total) = 0.50997E-01 rms(broyden)= 0.50983E-01
rms(prec ) = 0.59328E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1015
3.5672 3.5672 2.6361 2.3021 1.6645 1.6645 1.1098 1.1098 0.9133 0.9133
0.7738 0.7738 0.6070 0.6070 0.7579 0.5297 0.5297 0.5857 0.5857 0.5545
0.4515 0.2985 0.4197 0.4197 0.1967
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36753.42324015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27788494
PAW double counting = 34906.99748266 -34237.45336273
entropy T*S EENTRO = -0.03049522
eigenvalues EBANDS = -2573.18368324
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.28055065 eV
energy without entropy = -444.25005543 energy(sigma->0) = -444.27038558
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.5766044E-03 (-0.6979028E-04)
number of electron 325.9999798 magnetization
augmentation part 9.1775304 magnetization
Broyden mixing:
rms(total) = 0.48655E-01 rms(broyden)= 0.48654E-01
rms(prec ) = 0.56918E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0941
3.5258 3.5258 2.6186 2.3490 1.6906 1.6906 1.1030 1.1030 0.6003 0.6003
0.8695 0.8695 0.7905 0.7905 0.7390 0.6050 0.6050 0.5811 0.5811 0.5665
0.4515 0.2985 0.5287 0.5287 0.4166 0.4166
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36753.25402796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28130837
PAW double counting = 34904.76501299 -34235.22120644
entropy T*S EENTRO = -0.03058488
eigenvalues EBANDS = -2573.35533921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27997405 eV
energy without entropy = -444.24938916 energy(sigma->0) = -444.26977908
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1720
total energy-change (2. order) : 0.1725644E-02 (-0.2269917E-04)
number of electron 325.9999798 magnetization
augmentation part 9.1719401 magnetization
Broyden mixing:
rms(total) = 0.37747E-01 rms(broyden)= 0.37724E-01
rms(prec ) = 0.44225E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1820
3.5717 3.5717 2.3417 2.3417 2.6684 2.5022 1.2179 1.2179 1.1462 1.1462
0.9212 0.9212 0.7622 0.7622 0.6063 0.6063 0.2985 0.5251 0.5251 0.4514
0.6054 0.6054 0.5899 0.5834 0.5834 0.4203 0.4203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36752.80216710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28523636
PAW double counting = 34902.10983676 -34232.56640708
entropy T*S EENTRO = -0.02872050
eigenvalues EBANDS = -2573.81088993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27824840 eV
energy without entropy = -444.24952790 energy(sigma->0) = -444.26867490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 2184
total energy-change (2. order) : 0.2854274E-02 (-0.1418988E-03)
number of electron 325.9999799 magnetization
augmentation part 9.1560075 magnetization
Broyden mixing:
rms(total) = 0.77940E-02 rms(broyden)= 0.65687E-02
rms(prec ) = 0.76194E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1658
3.5663 3.5663 2.7546 2.3560 2.3560 2.4180 1.2353 1.2353 1.1473 1.1473
0.8601 0.8601 0.8014 0.8014 0.6089 0.6089 0.2985 0.6295 0.6295 0.4514
0.6364 0.6364 0.5768 0.5768 0.5215 0.5215 0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36751.88748804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29460477
PAW double counting = 34902.46434788 -34232.91964619
entropy T*S EENTRO = -0.02304503
eigenvalues EBANDS = -2574.73903061
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27539413 eV
energy without entropy = -444.25234910 energy(sigma->0) = -444.26771245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1522131E-02 (-0.7317212E-04)
number of electron 325.9999800 magnetization
augmentation part 9.1544013 magnetization
Broyden mixing:
rms(total) = 0.31961E-02 rms(broyden)= 0.29590E-02
rms(prec ) = 0.33858E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
3.5722 3.5722 2.7660 2.3332 2.3332 2.3993 1.1501 1.1501 1.2285 1.2285
0.9398 0.9398 0.7784 0.7784 0.6112 0.6112 0.6324 0.6324 0.5212 0.5212
0.5928 0.5928 0.5508 0.5508 0.4514 0.2985 0.4208 0.4208 0.3631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36752.02995135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29864874
PAW double counting = 34904.65237886 -34235.10889248
entropy T*S EENTRO = -0.02248232
eigenvalues EBANDS = -2574.60148080
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27691626 eV
energy without entropy = -444.25443394 energy(sigma->0) = -444.26942215
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.1321868E-03 (-0.3293370E-05)
number of electron 325.9999800 magnetization
augmentation part 9.1533811 magnetization
Broyden mixing:
rms(total) = 0.25500E-02 rms(broyden)= 0.25296E-02
rms(prec ) = 0.28608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1221
3.5810 3.5810 2.3549 2.3549 2.7895 2.3786 1.1516 1.1516 1.2163 1.2163
0.9256 0.9256 0.7673 0.7673 0.6098 0.6098 0.6316 0.6316 0.5838 0.5838
0.5740 0.5740 0.4514 0.2985 0.5211 0.5211 0.5347 0.5347 0.4206 0.4206
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36752.08605447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30213742
PAW double counting = 34904.44921975 -34234.90766608
entropy T*S EENTRO = -0.02237705
eigenvalues EBANDS = -2574.54717111
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27704845 eV
energy without entropy = -444.25467140 energy(sigma->0) = -444.26958943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.5071825E-04 (-0.8177415E-06)
number of electron 325.9999800 magnetization
augmentation part 9.1539362 magnetization
Broyden mixing:
rms(total) = 0.42313E-02 rms(broyden)= 0.42306E-02
rms(prec ) = 0.45763E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1939
3.6502 3.6502 3.0128 2.4886 2.4886 2.4583 1.3425 1.3425 1.1298 1.1298
1.2252 1.2252 1.0564 1.0564 0.8064 0.8064 0.6087 0.6087 0.6513 0.6513
0.2985 0.5220 0.5220 0.6365 0.6365 0.4514 0.5736 0.5736 0.5664 0.4207
0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36752.08988397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30313105
PAW double counting = 34905.21184421 -34235.67045752
entropy T*S EENTRO = -0.02257201
eigenvalues EBANDS = -2574.54402402
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27709916 eV
energy without entropy = -444.25452716 energy(sigma->0) = -444.26957516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.2036278E-03 (-0.6847253E-05)
number of electron 325.9999800 magnetization
augmentation part 9.1507745 magnetization
Broyden mixing:
rms(total) = 0.46402E-02 rms(broyden)= 0.46052E-02
rms(prec ) = 0.50269E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2115
3.6750 3.6750 3.8989 2.3745 2.3745 2.1913 2.1913 1.3302 1.3302 1.1221
1.1221 0.9742 0.9742 1.0348 0.7888 0.7448 0.7448 0.6088 0.6088 0.6613
0.6613 0.2985 0.5222 0.5222 0.6546 0.6546 0.4514 0.5741 0.5741 0.5891
0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36752.43391781
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31295957
PAW double counting = 34903.45020638 -34233.91384704
entropy T*S EENTRO = -0.02192435
eigenvalues EBANDS = -2574.20564264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27730279 eV
energy without entropy = -444.25537844 energy(sigma->0) = -444.26999467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 1616
total energy-change (2. order) :-0.1339454E-03 (-0.3908484E-05)
number of electron 325.9999800 magnetization
augmentation part 9.1505187 magnetization
Broyden mixing:
rms(total) = 0.53903E-02 rms(broyden)= 0.53902E-02
rms(prec ) = 0.56634E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
4.3166 3.6698 3.6698 2.2163 2.2163 2.3699 2.3699 1.4112 1.4112 1.1198
1.1198 1.0526 1.0526 0.8934 0.8934 0.7676 0.7676 0.6087 0.6087 0.6584
0.6584 0.7664 0.2985 0.5221 0.5221 0.4514 0.5774 0.5774 0.5868 0.5868
0.5625 0.4207 0.4207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36752.59536246
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31478724
PAW double counting = 34903.77111950 -34234.23510863
entropy T*S EENTRO = -0.02207492
eigenvalues EBANDS = -2574.04566055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27743674 eV
energy without entropy = -444.25536182 energy(sigma->0) = -444.27007843
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8092447E-05 (-0.3886395E-06)
number of electron 325.9999800 magnetization
augmentation part 9.1505187 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22040.65298889
-Hartree energ DENC = -36752.60031318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31334297
PAW double counting = 34902.45125293 -34232.91427599
entropy T*S EENTRO = -0.02202635
eigenvalues EBANDS = -2574.04028830
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.27744483 eV
energy without entropy = -444.25541848 energy(sigma->0) = -444.27010271
--------------------------------------------------------------------------------------------------------
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 -89.6502 2 -89.6929 3 -89.6512 4 -89.6631 5 -89.7841
6 -89.7991 7 -89.5241 8 -89.9964 9 -89.5317 10 -89.9886
11 -90.4850 12 -89.6260 13 -89.6659 14 -89.6293 15 -89.7044
16 -89.7672 17 -89.7717 18 -89.6321 19 -89.9854 20 -89.6347
21 -89.9940 22 -89.6485 23 -89.7024 24 -89.6502 25 -89.6574
26 -89.9106 27 -89.7718 28 -89.5006 29 -89.9983 30 -89.5119
31 -89.9900 32 -89.6294 33 -89.6649 34 -89.6314 35 -89.7098
36 -89.7288 37 -89.9034 38 -89.6621 39 -89.9848 40 -89.6672
41 -89.9956 42 -90.4041 43 -76.4772 44 -76.6403 45 -76.7866
46 -76.7914 47 -76.5497 48 -76.2775 49 -76.7897 50 -76.7875
51 -76.3437 52 -76.5972 53 -76.7842 54 -76.7891 55 -76.5911
56 -76.4824 57 -76.7904 58 -76.7850 59 -39.8472 60 -40.0924
61 -40.1262 62 -39.7665 63 -40.1550 64 -40.1220 65 -40.0966
66 -40.1935 67 -39.7585 68 -40.0989 69 -40.1219 70 -39.7487
71 -40.1241 72 -40.0925 73 -38.2653 74 -68.2714 75 -80.8131
76 -80.6339 77 -80.5213 78 -80.8864 79 -79.5241 80 -79.3583
E-fermi : -0.6537 XC(G=0): -5.5699 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2160 2.00000
2 -25.1353 2.00000
3 -24.6500 2.00000
4 -24.5542 2.00000
5 -23.4992 2.00000
6 -21.5282 2.00000
7 -21.4851 2.00000
8 -21.4074 2.00000
9 -20.9965 2.00000
10 -20.9960 2.00000
11 -20.9925 2.00000
12 -20.9907 2.00000
13 -20.8453 2.00000
14 -20.7935 2.00000
15 -20.7931 2.00000
16 -20.6474 2.00000
17 -20.5695 2.00000
18 -20.5556 2.00000
19 -20.4947 2.00000
20 -20.4868 2.00000
21 -20.4616 2.00000
22 -20.2532 2.00000
23 -16.3319 2.00000
24 -12.1723 2.00000
25 -11.4952 2.00000
26 -11.1763 2.00000
27 -11.0966 2.00000
28 -10.7633 2.00000
29 -10.7571 2.00000
30 -10.5429 2.00000
31 -10.4471 2.00000
32 -10.2531 2.00000
33 -10.2441 2.00000
34 -10.1344 2.00000
35 -10.1226 2.00000
36 -10.0321 2.00000
37 -10.0303 2.00000
38 -9.8980 2.00000
39 -9.8605 2.00000
40 -9.8520 2.00000
41 -9.5548 2.00000
42 -9.5137 2.00000
43 -9.4571 2.00000
44 -9.4342 2.00000
45 -9.3068 2.00000
46 -9.1949 2.00000
47 -9.1223 2.00000
48 -8.9735 2.00000
49 -8.8930 2.00000
50 -8.7136 2.00000
51 -8.6747 2.00000
52 -8.5398 2.00000
53 -8.4937 2.00000
54 -8.2983 2.00000
55 -8.1884 2.00000
56 -8.0107 2.00000
57 -7.9547 2.00000
58 -7.8094 2.00000
59 -7.6366 2.00000
60 -7.6106 2.00000
61 -7.5051 2.00000
62 -7.4633 2.00000
63 -7.4291 2.00000
64 -7.4037 2.00000
65 -7.0658 2.00000
66 -7.0282 2.00000
67 -6.9618 2.00000
68 -6.9240 2.00000
69 -6.8433 2.00000
70 -6.8232 2.00000
71 -6.7642 2.00000
72 -6.7193 2.00000
73 -6.6440 2.00000
74 -6.6287 2.00000
75 -6.5624 2.00000
76 -6.4784 2.00000
77 -6.3624 2.00000
78 -6.2025 2.00000
79 -6.1296 2.00000
80 -6.0716 2.00000
81 -5.9683 2.00000
82 -5.8463 2.00000
83 -5.7686 2.00000
84 -5.7265 2.00000
85 -5.6440 2.00000
86 -5.5631 2.00000
87 -5.5435 2.00000
88 -5.5298 2.00000
89 -5.4976 2.00000
90 -5.4492 2.00000
91 -5.3834 2.00000
92 -5.2431 2.00000
93 -5.2052 2.00000
94 -5.1320 2.00000
95 -5.0549 2.00000
96 -4.9330 2.00000
97 -4.9207 2.00000
98 -4.8438 2.00000
99 -4.8137 2.00000
100 -4.8120 2.00000
101 -4.7524 2.00000
102 -4.7327 2.00000
103 -4.6133 2.00000
104 -4.5766 2.00000
105 -4.5285 2.00000
106 -4.5027 2.00000
107 -4.4613 2.00000
108 -4.4503 2.00000
109 -4.4280 2.00000
110 -4.3878 2.00000
111 -4.3649 2.00000
112 -4.3312 2.00000
113 -4.3005 2.00000
114 -4.2392 2.00000
115 -4.2254 2.00000
116 -4.2006 2.00000
117 -4.0603 2.00000
118 -4.0141 2.00000
119 -3.9543 2.00000
120 -3.9321 2.00000
121 -3.9020 2.00000
122 -3.8858 2.00000
123 -3.8193 2.00000
124 -3.8104 2.00000
125 -3.6444 2.00000
126 -3.5818 2.00000
127 -3.5365 2.00000
128 -3.5190 2.00000
129 -3.5045 2.00000
130 -3.4228 2.00000
131 -3.3577 2.00000
132 -3.3142 2.00000
133 -3.2895 2.00000
134 -3.2648 2.00000
135 -3.2483 2.00000
136 -3.0057 2.00000
137 -2.9655 2.00000
138 -2.5521 2.00000
139 -2.4670 2.00000
140 -2.4438 2.00000
141 -2.3630 2.00000
142 -2.2687 2.00000
143 -2.1413 2.00000
144 -2.1390 2.00000
145 -2.1295 2.00000
146 -2.1098 2.00000
147 -2.1037 2.00000
148 -2.0610 2.00000
149 -2.0506 2.00000
150 -2.0303 2.00000
151 -1.9836 2.00000
152 -1.9675 2.00000
153 -1.8863 2.00000
154 -1.8126 2.00000
155 -1.7731 2.00000
156 -1.7579 2.00000
157 -1.6127 2.00000
158 -1.5721 2.00000
159 -1.4625 2.00000
160 -1.2580 2.00017
161 -1.0261 2.02433
162 -0.7892 1.90368
163 -0.5916 0.50136
164 -0.4715 -0.02652
165 0.4958 -0.00000
166 0.8189 -0.00000
167 0.8258 -0.00000
168 0.8889 -0.00000
169 0.8928 -0.00000
170 0.8965 -0.00000
171 1.0720 -0.00000
172 1.0984 -0.00000
173 1.1335 -0.00000
174 1.1852 -0.00000
175 1.2379 -0.00000
176 1.3958 -0.00000
177 1.4109 -0.00000
178 1.5590 -0.00000
179 1.7319 -0.00000
180 1.7693 -0.00000
181 1.8846 -0.00000
182 1.8894 -0.00000
183 2.2571 -0.00000
184 2.2633 -0.00000
185 2.3321 -0.00000
186 2.4091 -0.00000
187 2.4215 -0.00000
188 2.4612 -0.00000
189 2.5826 -0.00000
190 2.6281 -0.00000
191 2.6461 -0.00000
192 2.6712 -0.00000
193 2.7045 -0.00000
194 2.7267 -0.00000
195 2.7383 -0.00000
196 2.9970 -0.00000
197 3.0038 -0.00000
198 3.0726 -0.00000
199 3.1731 -0.00000
200 3.3468 -0.00000
201 3.3592 -0.00000
202 3.3676 -0.00000
203 3.3831 -0.00000
204 3.4042 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2140 2.00000
2 -25.1359 2.00000
3 -24.6495 2.00000
4 -24.5537 2.00000
5 -23.4987 2.00000
6 -21.3708 2.00000
7 -21.3691 2.00000
8 -21.3379 2.00000
9 -21.3361 2.00000
10 -21.2471 2.00000
11 -21.2207 2.00000
12 -20.7923 2.00000
13 -20.6766 2.00000
14 -20.6746 2.00000
15 -20.6372 2.00000
16 -20.6365 2.00000
17 -20.6343 2.00000
18 -20.5850 2.00000
19 -20.4899 2.00000
20 -20.4696 2.00000
21 -20.4208 2.00000
22 -20.3912 2.00000
23 -16.3314 2.00000
24 -11.6449 2.00000
25 -11.6382 2.00000
26 -11.0310 2.00000
27 -11.0027 2.00000
28 -10.8053 2.00000
29 -10.7518 2.00000
30 -10.6399 2.00000
31 -10.6284 2.00000
32 -10.5725 2.00000
33 -10.4468 2.00000
34 -10.3852 2.00000
35 -10.3289 2.00000
36 -10.1760 2.00000
37 -10.1173 2.00000
38 -10.0952 2.00000
39 -10.0584 2.00000
40 -9.6111 2.00000
41 -9.5837 2.00000
42 -9.4968 2.00000
43 -9.4213 2.00000
44 -9.3720 2.00000
45 -9.2929 2.00000
46 -9.2083 2.00000
47 -9.2055 2.00000
48 -9.1687 2.00000
49 -9.1269 2.00000
50 -8.5884 2.00000
51 -8.5105 2.00000
52 -8.4676 2.00000
53 -8.2720 2.00000
54 -8.2669 2.00000
55 -8.1826 2.00000
56 -8.1046 2.00000
57 -7.9455 2.00000
58 -7.8559 2.00000
59 -7.6350 2.00000
60 -7.3645 2.00000
61 -7.3597 2.00000
62 -7.3242 2.00000
63 -7.3107 2.00000
64 -7.2169 2.00000
65 -7.1827 2.00000
66 -7.0963 2.00000
67 -6.9598 2.00000
68 -6.8910 2.00000
69 -6.8246 2.00000
70 -6.6818 2.00000
71 -6.5593 2.00000
72 -6.4702 2.00000
73 -6.4581 2.00000
74 -6.3165 2.00000
75 -6.1985 2.00000
76 -5.9891 2.00000
77 -5.8945 2.00000
78 -5.8656 2.00000
79 -5.8281 2.00000
80 -5.7785 2.00000
81 -5.7572 2.00000
82 -5.7240 2.00000
83 -5.6854 2.00000
84 -5.6691 2.00000
85 -5.5975 2.00000
86 -5.5074 2.00000
87 -5.4612 2.00000
88 -5.4180 2.00000
89 -5.2721 2.00000
90 -5.2602 2.00000
91 -5.2412 2.00000
92 -5.2085 2.00000
93 -5.1797 2.00000
94 -5.1638 2.00000
95 -5.1094 2.00000
96 -5.0198 2.00000
97 -4.9872 2.00000
98 -4.8992 2.00000
99 -4.8936 2.00000
100 -4.8511 2.00000
101 -4.8032 2.00000
102 -4.7951 2.00000
103 -4.7699 2.00000
104 -4.7276 2.00000
105 -4.6919 2.00000
106 -4.6876 2.00000
107 -4.5678 2.00000
108 -4.5147 2.00000
109 -4.4713 2.00000
110 -4.4103 2.00000
111 -4.3981 2.00000
112 -4.3450 2.00000
113 -4.3096 2.00000
114 -4.2979 2.00000
115 -4.2148 2.00000
116 -4.1468 2.00000
117 -4.1232 2.00000
118 -4.1021 2.00000
119 -4.0246 2.00000
120 -4.0127 2.00000
121 -3.8956 2.00000
122 -3.8646 2.00000
123 -3.8229 2.00000
124 -3.7888 2.00000
125 -3.7649 2.00000
126 -3.7205 2.00000
127 -3.6753 2.00000
128 -3.6389 2.00000
129 -3.6287 2.00000
130 -3.5876 2.00000
131 -3.4964 2.00000
132 -3.4531 2.00000
133 -3.2699 2.00000
134 -3.2352 2.00000
135 -3.1675 2.00000
136 -3.1473 2.00000
137 -3.0699 2.00000
138 -3.0673 2.00000
139 -2.9117 2.00000
140 -2.8968 2.00000
141 -2.8877 2.00000
142 -2.8378 2.00000
143 -2.7195 2.00000
144 -2.6779 2.00000
145 -2.5485 2.00000
146 -2.5009 2.00000
147 -2.4414 2.00000
148 -2.1439 2.00000
149 -2.1413 2.00000
150 -2.1078 2.00000
151 -2.0373 2.00000
152 -2.0319 2.00000
153 -1.9839 2.00000
154 -1.9752 2.00000
155 -1.8879 2.00000
156 -1.8503 2.00000
157 -1.8362 2.00000
158 -1.7404 2.00000
159 -1.7252 2.00000
160 -1.6622 2.00000
161 -1.6439 2.00000
162 -1.5217 2.00000
163 -1.4979 2.00000
164 -0.5906 0.49439
165 0.5620 -0.00000
166 0.5685 -0.00000
167 1.0348 -0.00000
168 1.0366 -0.00000
169 1.7393 -0.00000
170 1.7498 -0.00000
171 1.7997 -0.00000
172 1.8068 -0.00000
173 1.8188 -0.00000
174 1.8358 -0.00000
175 1.9807 -0.00000
176 1.9815 -0.00000
177 2.1777 -0.00000
178 2.1866 -0.00000
179 2.3841 -0.00000
180 2.3878 -0.00000
181 2.4444 -0.00000
182 2.4494 -0.00000
183 2.5528 -0.00000
184 2.5611 -0.00000
185 2.5757 -0.00000
186 2.5839 -0.00000
187 2.5902 -0.00000
188 2.6014 -0.00000
189 2.7915 -0.00000
190 2.7950 -0.00000
191 2.8246 -0.00000
192 2.8391 -0.00000
193 3.0049 -0.00000
194 3.0205 -0.00000
195 3.5268 -0.00000
196 3.5278 -0.00000
197 3.6053 -0.00000
198 3.6130 -0.00000
199 3.6818 -0.00000
200 3.6882 -0.00000
201 3.7000 -0.00000
202 3.7099 -0.00000
203 3.8080 -0.00000
204 3.8147 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2154 2.00000
2 -25.1346 2.00000
3 -24.6498 2.00000
4 -24.5539 2.00000
5 -23.4988 2.00000
6 -21.5114 2.00000
7 -21.5028 2.00000
8 -21.4071 2.00000
9 -20.9961 2.00000
10 -20.9954 2.00000
11 -20.9929 2.00000
12 -20.9909 2.00000
13 -20.8452 2.00000
14 -20.7933 2.00000
15 -20.7925 2.00000
16 -20.6515 2.00000
17 -20.5694 2.00000
18 -20.5335 2.00000
19 -20.5150 2.00000
20 -20.4872 2.00000
21 -20.4533 2.00000
22 -20.2563 2.00000
23 -16.3319 2.00000
24 -11.9233 2.00000
25 -11.8920 2.00000
26 -11.2830 2.00000
27 -11.2467 2.00000
28 -10.6588 2.00000
29 -10.6011 2.00000
30 -10.3012 2.00000
31 -10.2173 2.00000
32 -10.1496 2.00000
33 -10.1435 2.00000
34 -10.0814 2.00000
35 -10.0209 2.00000
36 -9.9814 2.00000
37 -9.9679 2.00000
38 -9.9429 2.00000
39 -9.9032 2.00000
40 -9.8712 2.00000
41 -9.8612 2.00000
42 -9.5734 2.00000
43 -9.5344 2.00000
44 -9.4784 2.00000
45 -9.4554 2.00000
46 -9.1850 2.00000
47 -9.1517 2.00000
48 -9.1058 2.00000
49 -9.0653 2.00000
50 -8.7072 2.00000
51 -8.6187 2.00000
52 -8.5924 2.00000
53 -8.5710 2.00000
54 -8.2365 2.00000
55 -8.1193 2.00000
56 -8.0812 2.00000
57 -8.0774 2.00000
58 -7.9530 2.00000
59 -7.7313 2.00000
60 -7.5444 2.00000
61 -7.5339 2.00000
62 -7.4090 2.00000
63 -7.2892 2.00000
64 -7.0712 2.00000
65 -7.0064 2.00000
66 -6.9779 2.00000
67 -6.8285 2.00000
68 -6.8175 2.00000
69 -6.7648 2.00000
70 -6.6907 2.00000
71 -6.6605 2.00000
72 -6.6552 2.00000
73 -6.6436 2.00000
74 -6.6155 2.00000
75 -6.5805 2.00000
76 -6.4310 2.00000
77 -6.4028 2.00000
78 -6.2415 2.00000
79 -6.1667 2.00000
80 -6.0471 2.00000
81 -5.9622 2.00000
82 -5.9256 2.00000
83 -5.8766 2.00000
84 -5.8032 2.00000
85 -5.7468 2.00000
86 -5.5556 2.00000
87 -5.5149 2.00000
88 -5.4994 2.00000
89 -5.4414 2.00000
90 -5.2847 2.00000
91 -5.2516 2.00000
92 -5.2475 2.00000
93 -5.2333 2.00000
94 -5.2257 2.00000
95 -5.2027 2.00000
96 -5.1842 2.00000
97 -5.1052 2.00000
98 -4.9891 2.00000
99 -4.9769 2.00000
100 -4.9337 2.00000
101 -4.8422 2.00000
102 -4.7520 2.00000
103 -4.6870 2.00000
104 -4.6137 2.00000
105 -4.6026 2.00000
106 -4.5817 2.00000
107 -4.5226 2.00000
108 -4.5010 2.00000
109 -4.4201 2.00000
110 -4.3969 2.00000
111 -4.3254 2.00000
112 -4.3155 2.00000
113 -4.2895 2.00000
114 -4.2485 2.00000
115 -4.1617 2.00000
116 -4.1483 2.00000
117 -4.1310 2.00000
118 -4.0842 2.00000
119 -4.0617 2.00000
120 -4.0064 2.00000
121 -3.8209 2.00000
122 -3.7988 2.00000
123 -3.7336 2.00000
124 -3.6040 2.00000
125 -3.4565 2.00000
126 -3.4320 2.00000
127 -3.4036 2.00000
128 -3.3819 2.00000
129 -3.2707 2.00000
130 -3.2505 2.00000
131 -3.2409 2.00000
132 -3.2374 2.00000
133 -3.2192 2.00000
134 -3.1771 2.00000
135 -2.9649 2.00000
136 -2.9524 2.00000
137 -2.7861 2.00000
138 -2.7586 2.00000
139 -2.6394 2.00000
140 -2.5811 2.00000
141 -2.5657 2.00000
142 -2.5034 2.00000
143 -2.4952 2.00000
144 -2.4599 2.00000
145 -2.4393 2.00000
146 -2.1091 2.00000
147 -2.0912 2.00000
148 -2.0448 2.00000
149 -2.0117 2.00000
150 -1.9967 2.00000
151 -1.9326 2.00000
152 -1.8759 2.00000
153 -1.8193 2.00000
154 -1.7901 2.00000
155 -1.7747 2.00000
156 -1.4677 2.00000
157 -1.4638 2.00000
158 -1.4061 2.00000
159 -1.3882 2.00000
160 -1.0646 2.01335
161 -1.0540 2.01590
162 -0.8910 2.07045
163 -0.8281 2.01257
164 -0.5908 0.49565
165 0.5386 -0.00000
166 0.5980 -0.00000
167 1.1466 -0.00000
168 1.1543 -0.00000
169 1.1789 -0.00000
170 1.1822 -0.00000
171 1.2495 -0.00000
172 1.2673 -0.00000
173 1.2757 -0.00000
174 1.2832 -0.00000
175 1.3045 -0.00000
176 1.3198 -0.00000
177 1.3575 -0.00000
178 1.3871 -0.00000
179 1.6928 -0.00000
180 1.7052 -0.00000
181 1.8404 -0.00000
182 1.8940 -0.00000
183 1.9414 -0.00000
184 1.9975 -0.00000
185 2.0336 -0.00000
186 2.0647 -0.00000
187 2.1665 -0.00000
188 2.1748 -0.00000
189 2.2804 -0.00000
190 2.3025 -0.00000
191 2.5517 -0.00000
192 2.6555 -0.00000
193 2.6698 -0.00000
194 2.6743 -0.00000
195 2.7100 -0.00000
196 2.7286 -0.00000
197 2.7909 -0.00000
198 2.8324 -0.00000
199 3.0735 -0.00000
200 3.1557 -0.00000
201 3.2725 -0.00000
202 3.3371 -0.00000
203 3.3416 -0.00000
204 3.3555 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.2143 2.00000
2 -25.1363 2.00000
3 -24.6496 2.00000
4 -24.5538 2.00000
5 -23.4989 2.00000
6 -21.3577 2.00000
7 -21.3560 2.00000
8 -21.3527 2.00000
9 -21.3505 2.00000
10 -21.2473 2.00000
11 -21.2209 2.00000
12 -20.7927 2.00000
13 -20.6629 2.00000
14 -20.6609 2.00000
15 -20.6492 2.00000
16 -20.6465 2.00000
17 -20.6404 2.00000
18 -20.5894 2.00000
19 -20.4845 2.00000
20 -20.4531 2.00000
21 -20.4295 2.00000
22 -20.3972 2.00000
23 -16.3315 2.00000
24 -11.4129 2.00000
25 -11.4096 2.00000
26 -11.3909 2.00000
27 -11.3754 2.00000
28 -10.8680 2.00000
29 -10.8604 2.00000
30 -10.8217 2.00000
31 -10.8024 2.00000
32 -10.4079 2.00000
33 -10.3149 2.00000
34 -10.2425 2.00000
35 -10.2381 2.00000
36 -9.9553 2.00000
37 -9.7279 2.00000
38 -9.6769 2.00000
39 -9.6663 2.00000
40 -9.6550 2.00000
41 -9.6503 2.00000
42 -9.6211 2.00000
43 -9.6160 2.00000
44 -9.3630 2.00000
45 -9.3388 2.00000
46 -9.2508 2.00000
47 -9.2359 2.00000
48 -9.2112 2.00000
49 -9.1811 2.00000
50 -9.0920 2.00000
51 -9.0547 2.00000
52 -8.5773 2.00000
53 -8.1446 2.00000
54 -8.0394 2.00000
55 -8.0346 2.00000
56 -8.0299 2.00000
57 -8.0211 2.00000
58 -7.9772 2.00000
59 -7.7729 2.00000
60 -7.7017 2.00000
61 -7.4320 2.00000
62 -7.1485 2.00000
63 -7.0441 2.00000
64 -6.9592 2.00000
65 -6.8886 2.00000
66 -6.8329 2.00000
67 -6.8052 2.00000
68 -6.7962 2.00000
69 -6.7112 2.00000
70 -6.6523 2.00000
71 -6.6244 2.00000
72 -6.6005 2.00000
73 -6.5468 2.00000
74 -6.3167 2.00000
75 -6.2893 2.00000
76 -6.2838 2.00000
77 -6.2361 2.00000
78 -5.9701 2.00000
79 -5.9097 2.00000
80 -5.8561 2.00000
81 -5.8000 2.00000
82 -5.7852 2.00000
83 -5.7118 2.00000
84 -5.6249 2.00000
85 -5.5374 2.00000
86 -5.5107 2.00000
87 -5.4851 2.00000
88 -5.3554 2.00000
89 -5.3345 2.00000
90 -5.2920 2.00000
91 -5.2636 2.00000
92 -5.1592 2.00000
93 -5.0975 2.00000
94 -5.0882 2.00000
95 -5.0111 2.00000
96 -4.9970 2.00000
97 -4.9620 2.00000
98 -4.9506 2.00000
99 -4.9222 2.00000
100 -4.9039 2.00000
101 -4.8814 2.00000
102 -4.8513 2.00000
103 -4.7691 2.00000
104 -4.7389 2.00000
105 -4.6843 2.00000
106 -4.6117 2.00000
107 -4.5951 2.00000
108 -4.5387 2.00000
109 -4.4184 2.00000
110 -4.2910 2.00000
111 -4.1579 2.00000
112 -4.1530 2.00000
113 -4.1469 2.00000
114 -4.1431 2.00000
115 -4.0777 2.00000
116 -4.0165 2.00000
117 -3.9731 2.00000
118 -3.9172 2.00000
119 -3.8899 2.00000
120 -3.8813 2.00000
121 -3.8625 2.00000
122 -3.8448 2.00000
123 -3.8311 2.00000
124 -3.8173 2.00000
125 -3.7995 2.00000
126 -3.7626 2.00000
127 -3.7442 2.00000
128 -3.6822 2.00000
129 -3.6562 2.00000
130 -3.6283 2.00000
131 -3.6111 2.00000
132 -3.5576 2.00000
133 -3.4531 2.00000
134 -3.4451 2.00000
135 -3.3864 2.00000
136 -3.3152 2.00000
137 -3.1226 2.00000
138 -3.0842 2.00000
139 -3.0649 2.00000
140 -3.0592 2.00000
141 -2.7537 2.00000
142 -2.7490 2.00000
143 -2.6931 2.00000
144 -2.6863 2.00000
145 -2.5527 2.00000
146 -2.3477 2.00000
147 -2.3059 2.00000
148 -2.2854 2.00000
149 -2.2576 2.00000
150 -2.2328 2.00000
151 -2.2165 2.00000
152 -2.2147 2.00000
153 -2.1792 2.00000
154 -2.1079 2.00000
155 -1.8753 2.00000
156 -1.7390 2.00000
157 -1.7097 2.00000
158 -1.6549 2.00000
159 -1.6348 2.00000
160 -1.5579 2.00000
161 -1.5322 2.00000
162 -1.5216 2.00000
163 -1.4882 2.00000
164 -0.5906 0.49467
165 1.3327 -0.00000
166 1.3369 -0.00000
167 1.3467 -0.00000
168 1.3504 -0.00000
169 1.4279 -0.00000
170 1.4393 -0.00000
171 1.4518 -0.00000
172 1.4620 -0.00000
173 1.5103 -0.00000
174 1.5156 -0.00000
175 1.5718 -0.00000
176 1.5735 -0.00000
177 1.9631 -0.00000
178 1.9650 -0.00000
179 1.9743 -0.00000
180 1.9811 -0.00000
181 2.3234 -0.00000
182 2.3250 -0.00000
183 2.3387 -0.00000
184 2.3497 -0.00000
185 2.8495 -0.00000
186 2.8554 -0.00000
187 2.8926 -0.00000
188 2.9080 -0.00000
189 2.9661 -0.00000
190 2.9732 -0.00000
191 3.0351 -0.00000
192 3.0728 -0.00000
193 3.3226 -0.00000
194 3.3282 -0.00000
195 3.3310 -0.00000
196 3.3400 -0.00000
197 3.5025 -0.00000
198 3.5124 -0.00000
199 3.5314 -0.00000
200 3.5557 -0.00000
201 3.9496 -0.00000
202 3.9538 -0.00000
203 3.9803 -0.00000
204 3.9894 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.170 26.750 0.001 0.001 0.000 0.003 0.002 0.000
26.750 37.332 0.002 0.002 0.000 0.004 0.003 0.000
0.001 0.002 4.292 -0.000 -0.000 8.004 -0.001 -0.000
0.001 0.002 -0.000 4.292 -0.000 -0.001 8.004 -0.000
0.000 0.000 -0.000 -0.000 4.292 -0.000 -0.000 8.004
0.003 0.004 8.004 -0.001 -0.000 14.935 -0.001 -0.000
0.002 0.003 -0.001 8.004 -0.000 -0.001 14.935 -0.000
0.000 0.000 -0.000 -0.000 8.004 -0.000 -0.000 14.935
total augmentation occupancy for first ion, spin component: 1
5.542 -2.069 -0.002 0.018 -0.002 0.004 -0.004 0.001
-2.069 0.886 -0.015 -0.027 0.001 0.002 0.005 -0.001
-0.002 -0.015 2.987 0.004 0.009 -0.668 0.003 -0.003
0.018 -0.027 0.004 2.900 0.005 0.003 -0.650 -0.002
-0.002 0.001 0.009 0.005 2.871 -0.003 -0.001 -0.637
0.004 0.002 -0.668 0.003 -0.003 0.158 -0.002 0.001
-0.004 0.005 0.003 -0.650 -0.001 -0.002 0.154 0.000
0.001 -0.001 -0.003 -0.002 -0.637 0.001 0.000 0.150
------------------------ 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 27984.46203-33377.66820 27433.79346 43.10182 -40.51335 -126.99912
Hartree 32419.54581-27109.91787 31444.27656 42.58619 -51.37274 -81.82818
E(xc) -1327.83187 -1329.33639 -1327.29403 0.06796 -0.00213 -0.18014
Local -64653.03642 56210.69611-63106.49327 -101.60186 98.61151 188.11126
n-local 896.29836 907.38870 909.60548 -2.91570 2.04633 0.42625
augment -26.03374 -17.78888 -25.81818 1.83599 -1.37404 4.87561
Kinetic 4558.40397 4552.87568 4507.56538 16.90287 -8.05288 14.31886
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.6352169 -19.1941843 -19.8079348 -0.0227268 -0.6572970 -1.2754610
in kB -2.7691527 -14.6213080 -15.0888369 -0.0173123 -0.5007007 -0.9715916
external PRESSURE = -10.8264325 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.267E+00 0.140E+03 0.263E+01 0.243E+00 -.140E+03 -.309E+01 0.239E-01 0.533E+00 0.463E+00 -.355E-05 -.470E-02 0.500E-03
-.713E-01 0.803E+02 -.243E+01 0.676E-01 -.806E+02 0.212E+01 0.229E-03 0.238E+00 0.308E+00 0.510E-04 0.104E-01 0.270E-02
-.225E+00 0.140E+03 -.241E+01 0.194E+00 -.140E+03 0.288E+01 0.305E-01 0.496E+00 -.471E+00 0.132E-04 -.484E-02 -.835E-03
0.324E+00 0.857E+02 -.115E+01 -.348E+00 -.853E+02 0.107E+01 0.200E-01 -.438E+00 0.874E-01 -.258E-04 0.919E-02 -.942E-03
-.838E+00 -.343E+02 0.503E+02 0.167E+01 0.348E+02 -.522E+02 -.856E+00 -.535E+00 0.192E+01 -.392E-03 0.247E-01 -.250E-03
0.104E+02 -.419E+02 -.343E+02 -.106E+02 0.409E+02 0.361E+02 0.244E+00 0.100E+01 -.176E+01 0.595E-03 0.250E-01 0.222E-02
-.111E+01 0.267E+02 0.701E+00 0.107E+01 -.260E+02 -.142E+01 0.509E-01 -.706E+00 0.718E+00 -.987E-04 0.233E-01 -.311E-02
-.275E+01 0.208E+03 0.519E+02 0.276E+01 -.207E+03 -.534E+02 -.644E-02 -.110E+01 0.154E+01 -.470E-04 -.137E-01 -.833E-03
0.168E+01 0.260E+02 -.114E+01 -.155E+01 -.254E+02 0.180E+01 -.121E+00 -.603E+00 -.670E+00 0.152E-03 0.226E-01 0.903E-03
-.283E+01 0.209E+03 -.503E+02 0.284E+01 -.208E+03 0.518E+02 -.359E-02 -.131E+01 -.150E+01 -.443E-04 -.139E-01 0.335E-03
-.183E+02 -.344E+03 0.210E+02 0.211E+02 0.344E+03 -.190E+02 -.311E+01 -.733E+00 -.174E+01 0.300E-02 0.241E-01 0.533E-02
-.322E+00 0.139E+03 0.314E+01 0.301E+00 -.139E+03 -.344E+01 0.259E-01 0.242E+00 0.304E+00 0.753E-04 -.383E-02 0.780E-03
-.459E+00 0.855E+02 0.126E+01 0.450E+00 -.851E+02 -.117E+01 0.103E-01 -.444E+00 -.968E-01 0.137E-04 0.992E-02 0.570E-03
-.153E+00 0.138E+03 -.341E+01 0.135E+00 -.138E+03 0.368E+01 0.207E-01 0.304E+00 -.280E+00 -.194E-04 -.368E-02 -.481E-03
0.153E+00 0.796E+02 0.231E+01 -.153E+00 -.799E+02 -.201E+01 -.119E-02 0.241E+00 -.285E+00 0.186E-04 0.112E-01 -.222E-02
-.349E+01 -.398E+02 0.351E+02 0.352E+01 0.389E+02 -.368E+02 -.535E-01 0.912E+00 0.166E+01 -.500E-03 0.251E-01 -.461E-02
0.767E+01 -.285E+02 -.432E+02 -.809E+01 0.290E+02 0.456E+02 0.471E+00 -.256E+00 -.250E+01 0.764E-03 0.247E-01 0.249E-02
-.482E+00 0.215E+02 0.158E+01 0.625E+00 -.208E+02 -.194E+01 -.146E+00 -.723E+00 0.361E+00 0.138E-04 0.226E-01 0.103E-02
-.276E+01 0.210E+03 0.505E+02 0.277E+01 -.209E+03 -.520E+02 -.601E-02 -.136E+01 0.151E+01 -.627E-04 -.137E-01 -.459E-03
0.129E+01 0.209E+02 -.148E+01 -.146E+01 -.202E+02 0.187E+01 0.156E+00 -.643E+00 -.356E+00 0.366E-04 0.234E-01 0.119E-02
-.278E+01 0.208E+03 -.521E+02 0.278E+01 -.207E+03 0.536E+02 0.487E-02 -.112E+01 -.157E+01 -.754E-05 -.137E-01 0.888E-03
-.136E+00 0.140E+03 0.261E+01 0.126E+00 -.140E+03 -.308E+01 0.108E-01 0.519E+00 0.475E+00 0.429E-04 -.470E-02 0.490E-03
0.168E+00 0.815E+02 -.212E+01 -.153E+00 -.818E+02 0.181E+01 -.160E-01 0.268E+00 0.295E+00 0.827E-05 0.103E-01 0.261E-02
-.289E+00 0.140E+03 -.242E+01 0.254E+00 -.140E+03 0.288E+01 0.354E-01 0.488E+00 -.468E+00 -.258E-04 -.484E-02 -.885E-03
-.288E+00 0.860E+02 -.107E+01 0.312E+00 -.855E+02 0.986E+00 -.242E-01 -.470E+00 0.934E-01 -.282E-04 0.918E-02 -.947E-03
0.122E+01 -.765E+01 0.502E+02 -.894E+00 0.701E+01 -.530E+02 -.287E+00 0.805E+00 0.281E+01 0.309E-03 0.242E-01 -.108E-02
-.682E+01 -.445E+02 -.379E+02 0.664E+01 0.434E+02 0.397E+02 0.169E+00 0.108E+01 -.173E+01 -.473E-03 0.250E-01 0.244E-02
0.841E+00 0.286E+02 0.730E+00 -.879E+00 -.277E+02 -.161E+01 0.391E-01 -.904E+00 0.880E+00 0.915E-04 0.236E-01 -.320E-02
-.287E+01 0.208E+03 0.518E+02 0.286E+01 -.207E+03 -.533E+02 0.135E-01 -.111E+01 0.154E+01 -.105E-03 -.139E-01 -.696E-03
-.634E+00 0.269E+02 -.202E+01 0.751E+00 -.262E+02 0.275E+01 -.113E+00 -.725E+00 -.766E+00 -.106E-03 0.228E-01 0.918E-03
-.278E+01 0.209E+03 -.503E+02 0.279E+01 -.208E+03 0.518E+02 -.643E-02 -.132E+01 -.149E+01 -.574E-04 -.139E-01 0.295E-03
-.199E+00 0.139E+03 0.310E+01 0.175E+00 -.139E+03 -.339E+01 0.278E-01 0.261E+00 0.295E+00 -.219E-04 -.392E-02 0.774E-03
0.308E+00 0.858E+02 0.129E+01 -.302E+00 -.853E+02 -.117E+01 -.530E-02 -.420E+00 -.117E+00 0.155E-04 0.997E-02 0.576E-03
-.255E+00 0.138E+03 -.332E+01 0.245E+00 -.139E+03 0.359E+01 0.116E-01 0.318E+00 -.279E+00 -.348E-05 -.375E-02 -.451E-03
-.168E+00 0.807E+02 0.230E+01 0.190E+00 -.810E+02 -.195E+01 -.238E-01 0.300E+00 -.337E+00 -.224E-04 0.112E-01 -.212E-02
0.121E+02 -.374E+02 0.353E+02 -.123E+02 0.363E+02 -.369E+02 0.104E+00 0.106E+01 0.161E+01 0.460E-03 0.252E-01 -.489E-02
-.546E+01 -.457E+01 -.459E+02 0.539E+01 0.398E+01 0.488E+02 0.405E-01 0.624E+00 -.290E+01 -.382E-03 0.240E-01 0.328E-02
0.139E+01 0.264E+02 0.517E+00 -.137E+01 -.259E+02 -.770E+00 -.254E-01 -.519E+00 0.257E+00 0.771E-05 0.230E-01 0.917E-03
-.280E+01 0.210E+03 0.504E+02 0.280E+01 -.209E+03 -.519E+02 0.752E-03 -.136E+01 0.150E+01 -.768E-04 -.139E-01 -.323E-03
-.203E+01 0.252E+02 -.319E+00 0.196E+01 -.246E+02 0.538E+00 0.685E-01 -.522E+00 -.207E+00 -.103E-03 0.238E-01 0.143E-02
-.277E+01 0.208E+03 -.521E+02 0.278E+01 -.207E+03 0.537E+02 0.166E-02 -.111E+01 -.155E+01 -.783E-04 -.137E-01 0.958E-03
0.108E+02 -.347E+03 -.218E+02 -.143E+02 0.347E+03 0.202E+02 0.346E+01 -.442E+00 0.163E+01 -.370E-02 0.235E-01 -.361E-02
-.161E+02 -.196E+03 0.174E+02 0.191E+02 0.189E+03 0.351E+00 -.292E+01 0.625E+01 -.179E+02 0.100E-02 0.322E-01 0.617E-04
-.567E+00 -.450E+03 -.663E+01 0.228E+02 0.471E+03 0.132E+02 -.223E+02 -.212E+02 -.661E+01 0.285E-02 0.280E-01 0.348E-02
0.259E+02 0.618E+03 0.504E+02 -.495E+02 -.639E+03 -.567E+02 0.236E+02 0.209E+02 0.624E+01 -.197E-02 -.254E-01 -.212E-02
0.262E+02 0.620E+03 -.502E+02 -.500E+02 -.641E+03 0.567E+02 0.238E+02 0.209E+02 -.651E+01 -.179E-02 -.259E-01 0.142E-02
-.185E+01 -.433E+03 0.123E+02 0.245E+02 0.454E+03 -.189E+02 -.226E+02 -.208E+02 0.665E+01 0.260E-02 0.265E-01 -.864E-02
-.243E+02 -.341E+03 -.699E+02 0.558E+02 0.343E+03 0.595E+02 -.315E+02 -.232E+01 0.105E+02 0.444E-02 0.277E-01 0.298E-02
0.262E+02 0.621E+03 0.504E+02 -.500E+02 -.642E+03 -.569E+02 0.238E+02 0.209E+02 0.645E+01 -.173E-02 -.262E-01 -.190E-02
0.259E+02 0.616E+03 -.506E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.206E+02 -.604E+01 -.161E-02 -.256E-01 0.250E-02
0.381E+02 -.330E+03 0.537E+02 -.683E+02 0.332E+03 -.356E+02 0.302E+02 -.225E+01 -.180E+02 -.340E-02 0.306E-01 0.176E-02
-.462E+02 -.441E+03 -.222E+02 0.684E+02 0.462E+03 0.281E+02 -.222E+02 -.208E+02 -.585E+01 0.813E-04 0.285E-01 0.298E-02
0.258E+02 0.618E+03 0.504E+02 -.494E+02 -.638E+03 -.565E+02 0.236E+02 0.209E+02 0.616E+01 -.178E-02 -.253E-01 -.219E-02
0.261E+02 0.621E+03 -.501E+02 -.499E+02 -.641E+03 0.567E+02 0.238E+02 0.209E+02 -.652E+01 -.169E-02 -.259E-01 0.152E-02
-.462E+02 -.450E+03 0.683E+01 0.687E+02 0.471E+03 -.133E+02 -.225E+02 -.211E+02 0.657E+01 0.495E-03 0.259E-01 -.861E-02
0.285E+01 -.202E+03 -.136E+02 -.559E+01 0.197E+03 -.356E+01 0.276E+01 0.545E+01 0.172E+02 -.133E-02 0.295E-01 0.456E-02
0.260E+02 0.621E+03 0.506E+02 -.498E+02 -.642E+03 -.571E+02 0.237E+02 0.210E+02 0.648E+01 -.151E-02 -.261E-01 -.175E-02
0.259E+02 0.617E+03 -.506E+02 -.495E+02 -.637E+03 0.566E+02 0.236E+02 0.207E+02 -.604E+01 -.162E-02 -.255E-01 0.247E-02
0.403E+02 -.858E+02 0.312E+02 -.454E+02 0.867E+02 -.357E+02 0.512E+01 -.892E+00 0.450E+01 0.658E-03 0.452E-02 0.271E-03
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.811E+00 -.466E+01 0.101E-03 -.433E-02 0.738E-04
-.417E+02 0.109E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.857E+00 0.470E+01 0.126E-03 -.447E-02 -.153E-03
0.416E+02 -.852E+02 -.290E+02 -.467E+02 0.863E+02 0.334E+02 0.509E+01 -.104E+01 -.447E+01 0.548E-03 0.451E-02 -.874E-03
0.431E+02 -.121E+03 -.967E+01 -.486E+02 0.126E+03 0.858E+01 0.554E+01 -.573E+01 0.128E+01 0.990E-03 0.380E-02 0.134E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.839E+00 -.471E+01 0.229E-03 -.449E-02 0.151E-03
-.412E+02 0.108E+03 0.305E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.836E+00 0.466E+01 0.147E-03 -.435E-02 -.577E-04
-.399E+02 -.115E+03 0.186E+02 0.458E+02 0.121E+03 -.184E+02 -.585E+01 -.555E+01 -.198E+00 -.854E-03 0.410E-02 0.516E-03
0.378E+02 -.824E+02 0.295E+02 -.429E+02 0.833E+02 -.338E+02 0.514E+01 -.951E+00 0.437E+01 0.356E-03 0.466E-02 0.106E-03
-.412E+02 0.108E+03 -.309E+02 0.465E+02 -.109E+03 0.355E+02 -.527E+01 0.815E+00 -.467E+01 -.628E-04 -.433E-02 -.449E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.849E+00 0.470E+01 0.635E-04 -.447E-02 -.805E-04
0.345E+02 -.845E+02 -.330E+02 -.395E+02 0.854E+02 0.374E+02 0.502E+01 -.929E+00 -.441E+01 0.389E-03 0.448E-02 -.114E-02
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.850E+00 -.470E+01 0.663E-04 -.448E-02 0.175E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.144E-03 -.435E-02 -.601E-04
0.146E+02 -.134E+03 -.136E+02 -.150E+02 0.140E+03 0.139E+02 0.461E+00 -.631E+01 -.314E+00 -.235E-03 0.126E-01 0.552E-03
0.116E+02 -.477E+03 -.126E+02 -.114E+02 0.475E+03 0.126E+02 -.403E+00 0.170E+01 -.493E-01 -.443E-03 0.387E-01 0.131E-02
-.211E+03 -.746E+03 -.576E+02 0.252E+03 0.759E+03 0.510E+02 -.415E+02 -.129E+02 0.660E+01 -.636E-02 0.303E-01 -.412E-02
-.369E+02 -.764E+03 0.334E+03 0.450E+02 0.783E+03 -.378E+03 -.793E+01 -.182E+02 0.443E+02 0.315E-02 0.295E-01 0.108E-01
0.505E+02 -.779E+03 -.330E+03 -.610E+02 0.796E+03 0.374E+03 0.105E+02 -.173E+02 -.435E+02 -.385E-02 0.287E-01 -.114E-01
0.202E+03 -.740E+03 0.476E+02 -.242E+03 0.752E+03 -.403E+02 0.399E+02 -.114E+02 -.738E+01 0.636E-02 0.314E-01 0.635E-02
0.162E+03 -.770E+03 -.189E+03 -.170E+03 0.779E+03 0.198E+03 0.817E+01 -.918E+01 -.915E+01 -.107E-01 0.275E-02 0.137E-01
-.194E+03 -.713E+03 0.235E+03 0.203E+03 0.713E+03 -.245E+03 -.950E+01 -.338E+00 0.105E+02 -.329E-01 0.125E-01 0.395E-01
-----------------------------------------------------------------------------------------------
-.763E+02 0.757E+00 0.597E+01 0.199E-12 -.171E-11 0.568E-13 0.763E+02 -.133E+01 -.605E+01 -.498E-01 0.568E+00 0.557E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49871 7.77155 0.68493 0.000002 -0.001363 0.006758
6.50135 9.75243 4.81943 -0.003226 0.001322 -0.007971
0.75027 7.77096 2.09301 -0.000377 -0.003056 -0.006954
0.75288 9.70054 3.44566 -0.003734 -0.004894 0.006493
6.55072 13.70164 4.71864 -0.021247 -0.011756 -0.003738
0.79151 13.60509 3.33653 0.013038 -0.011732 0.055139
6.50438 11.60220 0.70791 0.007834 -0.003694 -0.001049
6.47090 5.80056 4.79072 0.002705 0.002040 -0.006275
0.75942 11.60425 2.09132 0.007490 0.007215 -0.008028
0.72362 5.78361 3.40445 0.000684 0.001152 0.007206
2.63555 16.66314 5.66890 -0.302669 -0.528833 0.229370
6.49915 7.78718 6.11557 0.004844 -0.002330 0.008256
6.50703 9.70769 10.17657 0.001063 -0.002783 -0.008399
0.75176 7.79366 7.51556 0.003486 -0.006035 -0.007855
0.76005 9.76924 8.80044 -0.001335 -0.011941 0.016650
6.50781 13.59389 10.28952 -0.020283 0.011541 -0.063172
0.75154 13.68753 8.92624 0.050597 0.281291 -0.161439
6.51317 11.74966 6.09475 -0.003097 0.004341 0.007089
6.47116 5.78155 10.21698 0.004204 0.001010 -0.010058
0.75865 11.75703 7.50613 -0.007240 0.043812 0.030700
0.72392 5.80286 8.83190 0.002824 -0.003409 0.007676
2.66587 7.77080 0.68550 0.000791 -0.001258 0.005486
2.67207 9.74410 4.81478 -0.001115 0.013121 -0.006368
4.58233 7.77031 2.09093 0.001401 -0.001195 -0.005724
4.58868 9.70001 3.44271 -0.000376 -0.012045 0.012902
2.71699 13.65776 4.69835 0.034643 0.182420 0.092937
4.64101 13.61672 3.33735 -0.012303 -0.023042 0.033531
2.67923 11.59988 0.71578 0.001715 0.003649 -0.000089
2.64014 5.79676 4.78998 0.000863 0.002654 -0.007715
4.59721 11.61111 2.09990 0.003250 -0.021320 -0.030980
4.55562 5.78278 3.40242 0.001686 0.003091 0.007985
2.66677 7.78216 6.11574 0.003562 -0.002054 0.007154
2.67375 9.70768 10.17941 0.000406 0.002084 -0.000472
4.58315 7.79038 7.51424 0.002459 -0.001459 -0.008678
4.59048 9.76190 8.80404 -0.001191 0.007777 0.008227
2.67125 13.58926 10.30065 -0.031647 -0.006743 -0.048753
4.57832 13.66705 8.92487 -0.033397 0.062235 -0.034061
2.67865 11.73117 6.10358 -0.007587 0.053106 0.005386
2.63866 5.78098 10.21784 0.004628 0.001833 -0.008474
4.59703 11.74713 7.50404 -0.000511 0.032121 0.013261
4.55490 5.80105 8.83258 0.003375 -0.000276 0.007622
4.61577 16.69429 8.03077 0.002110 -0.292553 0.082931
2.75354 15.02655 5.63347 0.083410 0.056203 -0.148877
0.85622 14.92967 2.30039 -0.007524 0.038290 -0.018880
2.55593 4.50041 5.86739 0.002058 -0.003781 0.002656
0.63875 4.47541 2.34109 0.000443 -0.005672 -0.002794
2.76741 14.90897 0.49982 0.011427 0.020375 0.037349
0.89542 15.11877 8.09887 -0.044053 -0.024308 0.021093
2.55476 4.47415 0.44548 0.001377 -0.005153 0.001644
0.64058 4.51295 7.74665 0.001304 -0.007943 -0.002745
6.48960 15.07381 5.64305 0.022632 0.040162 -0.004436
4.70650 14.92028 2.27748 -0.017669 0.032437 0.001632
6.38712 4.50610 5.87033 0.000614 -0.004335 0.001816
4.47215 4.47414 2.33953 -0.000242 -0.003141 -0.001020
6.60724 14.92243 0.47935 -0.028007 0.034678 0.057620
4.53505 15.06408 8.04518 0.022768 -0.150023 0.072177
6.38796 4.47518 0.44518 0.000762 -0.003421 0.001598
4.47123 4.51091 7.74778 0.001275 -0.005547 -0.002480
0.09174 15.02577 1.64711 -0.001337 -0.010008 0.000573
7.14778 4.42302 6.52259 0.002658 -0.000814 -0.000356
1.39747 4.38677 1.68926 0.002691 -0.000051 -0.001684
2.00407 15.02645 1.15113 0.013878 -0.008579 -0.019086
0.19771 15.79450 7.95726 0.022111 -0.288993 0.179590
7.14572 4.38895 1.09882 0.002758 -0.000532 -0.001357
1.40195 4.42627 7.09592 0.001845 -0.002281 -0.000512
7.22016 15.72834 5.64764 -0.030749 -0.031272 -0.049971
3.93042 15.02526 1.63684 0.005429 -0.010423 0.021615
3.31563 4.41697 6.52038 0.004415 0.000397 -0.000334
5.23012 4.38650 1.68644 0.002046 0.001415 0.002007
5.84157 15.02575 1.13480 0.017100 0.014158 -0.015645
3.31364 4.38633 1.09740 0.001758 0.000650 0.000344
5.23243 4.42654 7.09636 0.003031 -0.002634 -0.000181
3.49768 18.39314 6.93745 0.052548 -0.493706 -0.021978
3.58038 17.33920 6.88039 -0.207690 0.238625 -0.032444
6.17052 17.05150 7.81726 0.107703 0.062924 -0.006639
2.89140 17.22130 4.20319 0.139159 0.107155 -0.134773
4.28247 17.24353 9.48946 0.019596 0.075219 0.114370
1.05862 16.95381 5.90970 -0.065378 0.075999 -0.093706
3.27881 20.07773 7.19801 0.157264 -0.001245 -0.177906
4.37890 19.71553 5.96570 -0.009732 0.501136 0.005214
-----------------------------------------------------------------------------------
total drift: -0.021394 -0.004814 -0.020554
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.2774448297 eV
energy without entropy= -444.2554184822 energy(sigma->0) = -444.27010271
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.710
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.164 1.793
6 0.709 0.928 0.152 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.628 0.953 0.482 2.063
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.724 0.923 0.060 1.707
16 0.710 0.929 0.152 1.791
17 0.704 0.918 0.162 1.785
18 0.726 0.919 0.056 1.701
19 0.706 0.917 0.149 1.772
20 0.726 0.917 0.055 1.698
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.914 0.164 1.781
27 0.710 0.926 0.152 1.788
28 0.726 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.726 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.928 0.152 1.790
37 0.703 0.915 0.166 1.784
38 0.725 0.920 0.056 1.700
39 0.706 0.918 0.149 1.772
40 0.725 0.918 0.055 1.698
41 0.706 0.916 0.148 1.770
42 0.629 0.960 0.491 2.080
43 1.236 2.968 0.005 4.209
44 1.247 2.935 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.241 2.943 0.009 4.194
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.188
51 1.244 2.941 0.010 4.195
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.190
56 1.235 2.975 0.005 4.215
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.145 0.006 0.000 0.151
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.152
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 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 0.139 0.004 0.000 0.143
74 0.960 2.266 0.008 3.234
75 1.472 3.755 0.005 5.232
76 1.474 3.752 0.006 5.232
77 1.474 3.752 0.006 5.232
78 1.471 3.756 0.005 5.232
79 1.502 3.555 0.003 5.061
80 1.503 3.552 0.003 5.059
--------------------------------------------------
tot 61.81 110.39 5.01 177.21
total amount of memory used by VASP MPI-rank0 810232. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9217. 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): 849.489
User time (sec): 847.237
System time (sec): 2.252
Elapsed time (sec): 849.622
Maximum memory used (kb): 1592744.
Average memory used (kb): N/A
Minor page faults: 207768
Major page faults: 0
Voluntary context switches: 10586