./iterations/neb0_image09_iter53_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 20:03:56
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 0.850 0.308 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.64 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.849 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.352 0.659 0.517- 76 1.62 80 1.69 43 1.71 74 1.73 78 1.78
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.561- 2 2.37 20 2.38 5 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.37 1 2.38
20 0.101 0.467 0.691- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.600 0.308 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.38
27 0.608 0.542 0.311- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.353 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.198- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.38 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.36 26 2.38 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.37 34 2.39
42 0.588 0.663 0.745- 75 1.59 77 1.60 56 1.67 74 1.68
43 0.337 0.592 0.524- 26 1.62 11 1.71
44 0.113 0.590 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.604 0.780- 63 1.00 17 1.61
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.875 0.591 0.539- 66 0.99 5 1.64
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.594 0.597 0.744- 37 1.62 42 1.67
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.01
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.111 0.626 0.702- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.950 0.622 0.531- 51 0.99
67 0.515 0.596 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.437 0.753 0.654- 79 0.99
74 0.443 0.689 0.646- 42 1.68 11 1.73
75 0.784 0.681 0.719- 42 1.59
76 0.266 0.683 0.393- 11 1.62
77 0.546 0.679 0.885- 42 1.60
78 0.141 0.662 0.585- 11 1.78
79 0.437 0.792 0.660- 73 0.99
80 0.552 0.660 0.453- 11 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)
0.849622200 0.307924460 0.062582230
0.850228350 0.385247030 0.444387330
0.099551580 0.307630690 0.192606500
0.099802630 0.383585000 0.317884020
0.860446900 0.542669340 0.439519620
0.104226260 0.537926950 0.305045070
0.848551610 0.458925560 0.066202240
0.845904110 0.229968910 0.442265810
0.099721300 0.458730970 0.192841140
0.095649810 0.229189520 0.313643090
0.351946620 0.659081500 0.517328210
0.850106400 0.308189220 0.565174310
0.849724350 0.384545860 0.938736410
0.099947390 0.309588710 0.694616680
0.100723220 0.388285210 0.812817500
0.852199410 0.537650410 0.951128710
0.103408000 0.543379990 0.820705290
0.851200070 0.464302110 0.560541650
0.845980200 0.229274750 0.942584530
0.101347100 0.466866420 0.690544560
0.096204640 0.230468910 0.814947270
0.349538280 0.307957780 0.062662210
0.350022090 0.385391960 0.444062540
0.599594770 0.308103700 0.192522740
0.600434770 0.384005200 0.318338290
0.353100140 0.541195470 0.434761610
0.608336090 0.541532750 0.310924700
0.353486930 0.458814660 0.068669770
0.345545690 0.229759830 0.442109240
0.602768610 0.460747470 0.198443440
0.595804550 0.229673550 0.313873750
0.349138670 0.308135360 0.564570340
0.350880130 0.384774550 0.939679650
0.599345080 0.308717820 0.693567960
0.600002110 0.386823540 0.812306790
0.353750820 0.537077760 0.953458220
0.600763360 0.541637400 0.818918460
0.351447740 0.464329360 0.560305460
0.346222850 0.229271200 0.942728090
0.601126230 0.465078020 0.690908510
0.595996220 0.229981060 0.814599150
0.588209150 0.662998730 0.745364290
0.337361480 0.591958110 0.524452850
0.112957110 0.589507100 0.208367560
0.334887140 0.178203020 0.540377200
0.084592520 0.177453760 0.215920580
0.364046360 0.589331940 0.046884700
0.109862880 0.604440010 0.780312850
0.334861870 0.177770570 0.041068100
0.084963980 0.179945190 0.713880310
0.875178500 0.590852430 0.539491850
0.616952300 0.591346460 0.209788190
0.834628150 0.178508680 0.540764400
0.585013680 0.178037310 0.215849680
0.861318370 0.590058290 0.044281410
0.594441840 0.597207390 0.744276770
0.834873420 0.177766110 0.040894860
0.584810440 0.179175200 0.714317020
0.012553110 0.594297480 0.149022230
0.933775220 0.175291350 0.601005340
0.183591740 0.173885520 0.155799400
0.263601970 0.594181090 0.106787770
0.111175530 0.625890490 0.702417200
0.933888480 0.174070660 0.100974780
0.184526490 0.176041410 0.654171150
0.950005800 0.622393800 0.531183920
0.514763860 0.595632250 0.151776150
0.433946200 0.174735240 0.600564350
0.684013560 0.174412190 0.155735430
0.762299810 0.594683300 0.105716500
0.433858020 0.174232980 0.101214230
0.684133330 0.175585320 0.654297280
0.437397430 0.752909560 0.653603130
0.442873740 0.688999110 0.645833590
0.784287650 0.680847360 0.719175200
0.266370870 0.683018580 0.392672810
0.546180320 0.679131060 0.884900020
0.140953600 0.661781150 0.585469340
0.436771880 0.791843520 0.659558400
0.552317600 0.659570600 0.452567480
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)
0.84962220 0.30792446 0.06258223
0.85022835 0.38524703 0.44438733
0.09955158 0.30763069 0.19260650
0.09980263 0.38358500 0.31788402
0.86044690 0.54266934 0.43951962
0.10422626 0.53792695 0.30504507
0.84855161 0.45892556 0.06620224
0.84590411 0.22996891 0.44226581
0.09972130 0.45873097 0.19284114
0.09564981 0.22918952 0.31364309
0.35194662 0.65908150 0.51732821
0.85010640 0.30818922 0.56517431
0.84972435 0.38454586 0.93873641
0.09994739 0.30958871 0.69461668
0.10072322 0.38828521 0.81281750
0.85219941 0.53765041 0.95112871
0.10340800 0.54337999 0.82070529
0.85120007 0.46430211 0.56054165
0.84598020 0.22927475 0.94258453
0.10134710 0.46686642 0.69054456
0.09620464 0.23046891 0.81494727
0.34953828 0.30795778 0.06266221
0.35002209 0.38539196 0.44406254
0.59959477 0.30810370 0.19252274
0.60043477 0.38400520 0.31833829
0.35310014 0.54119547 0.43476161
0.60833609 0.54153275 0.31092470
0.35348693 0.45881466 0.06866977
0.34554569 0.22975983 0.44210924
0.60276861 0.46074747 0.19844344
0.59580455 0.22967355 0.31387375
0.34913867 0.30813536 0.56457034
0.35088013 0.38477455 0.93967965
0.59934508 0.30871782 0.69356796
0.60000211 0.38682354 0.81230679
0.35375082 0.53707776 0.95345822
0.60076336 0.54163740 0.81891846
0.35144774 0.46432936 0.56030546
0.34622285 0.22927120 0.94272809
0.60112623 0.46507802 0.69090851
0.59599622 0.22998106 0.81459915
0.58820915 0.66299873 0.74536429
0.33736148 0.59195811 0.52445285
0.11295711 0.58950710 0.20836756
0.33488714 0.17820302 0.54037720
0.08459252 0.17745376 0.21592058
0.36404636 0.58933194 0.04688470
0.10986288 0.60444001 0.78031285
0.33486187 0.17777057 0.04106810
0.08496398 0.17994519 0.71388031
0.87517850 0.59085243 0.53949185
0.61695230 0.59134646 0.20978819
0.83462815 0.17850868 0.54076440
0.58501368 0.17803731 0.21584968
0.86131837 0.59005829 0.04428141
0.59444184 0.59720739 0.74427677
0.83487342 0.17776611 0.04089486
0.58481044 0.17917520 0.71431702
0.01255311 0.59429748 0.14902223
0.93377522 0.17529135 0.60100534
0.18359174 0.17388552 0.15579940
0.26360197 0.59418109 0.10678777
0.11117553 0.62589049 0.70241720
0.93388848 0.17407066 0.10097478
0.18452649 0.17604141 0.65417115
0.95000580 0.62239380 0.53118392
0.51476386 0.59563225 0.15177615
0.43394620 0.17473524 0.60056435
0.68401356 0.17441219 0.15573543
0.76229981 0.59468330 0.10571650
0.43385802 0.17423298 0.10121423
0.68413333 0.17558532 0.65429728
0.43739743 0.75290956 0.65360313
0.44287374 0.68899911 0.64583359
0.78428765 0.68084736 0.71917520
0.26637087 0.68301858 0.39267281
0.54618032 0.67913106 0.88490002
0.14095360 0.66178115 0.58546934
0.43677188 0.79184352 0.65955840
0.55231760 0.65957060 0.45256748
position of ions in cartesian coordinates (Angst):
6.51073988 7.79855646 0.67821990
6.51538487 9.75684333 4.81594104
0.76287371 7.79111638 2.08732672
0.76479753 9.71475043 3.44499177
6.59369064 13.74375224 4.76318840
0.79869625 13.62364552 3.30585274
6.50253584 11.62284052 0.71745089
6.48224779 5.82423861 4.79294957
0.76417429 11.61791229 2.08986957
0.73297406 5.80449962 3.39903171
2.69700214 16.69202989 5.60642032
6.51445035 7.80526182 6.12494094
6.51152267 9.73908536 10.17333055
0.76590684 7.84070559 7.52774156
0.77185211 9.83378889 8.80871458
6.53048930 13.61664181 10.30762912
0.79242584 13.76175030 8.89419661
6.52283126 11.75900810 6.07473560
6.48283087 5.80665817 10.21503362
0.77663296 11.82395233 7.48361094
0.73722578 5.83690171 8.83179545
2.67854679 7.79940033 0.67908666
2.68225428 9.76051386 4.81242120
4.59475468 7.80309593 2.08641899
4.60119169 9.72539250 3.44991482
2.70584168 13.70642471 4.71162461
4.66174029 13.71496673 3.36957181
2.70880569 11.62003184 0.74419215
2.64795118 5.81894341 4.79125278
4.61907614 11.66898257 2.15058315
4.56570985 5.81675826 3.40153144
2.67548454 7.80389775 6.11839556
2.68882952 9.74487721 10.18355268
4.59284128 7.81864925 7.51637631
4.59787617 9.79677034 8.80317988
2.71082791 13.60213877 10.33287463
4.60370970 13.71761712 8.87483227
2.69317918 11.75969824 6.07217595
2.65314032 5.80656827 10.21658942
4.60649041 11.77865895 7.48755516
4.56717863 5.82454632 8.82802278
4.50750554 16.79123844 8.07770661
2.58523476 14.99204949 5.68363189
0.86560163 14.92997472 2.25813342
2.56627364 4.51320533 5.85620821
0.64824094 4.49422942 2.33998746
2.78972366 14.92553858 0.50810168
0.84189024 15.30816858 8.45645324
2.56608000 4.50225301 0.44506568
0.65108748 4.55732787 7.73650653
6.70658036 14.96404681 5.84661345
4.72776717 14.97655872 2.27352916
6.39583898 4.52094653 5.86040440
4.48301833 4.50900852 2.33921910
6.60036880 14.94393426 0.47988915
4.55526726 15.12499380 8.06592087
6.39771850 4.50214006 0.44318823
4.48146088 4.53782695 7.74123927
0.09619574 15.05129684 1.61499265
7.15561289 4.43946379 6.51325113
1.40688186 4.40385946 1.68843861
2.02000826 15.04834912 1.15728683
0.85194920 15.85142773 7.61227782
7.15648081 4.40854835 1.09428994
1.41404495 4.45845996 7.08942284
7.27998945 15.76286986 5.75657825
3.94468694 15.08510149 1.64483760
3.32537313 4.42537964 6.50847201
5.24166431 4.41719801 1.68774535
5.84157967 15.06106819 1.14567720
3.32469739 4.41265930 1.09688493
5.24258212 4.44690893 7.09078974
3.35182025 19.06833810 7.08326706
3.39378576 17.44972926 6.99906653
6.01007469 17.24327641 7.79388863
2.04122661 17.29826516 4.25549734
4.18543441 17.19980905 9.58989159
1.08014153 16.76040176 6.34488346
3.34702659 20.05438736 7.14780587
4.23246500 16.70441693 4.90459145
--------------------------------------------------------------------------------------------------------
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 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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 2351
Maximum index for augmentation-charges 4213 (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) : 0.2096954E+04 (-0.1161132E+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 = 24111.58655305
-Hartree energ DENC = -38285.89941808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25672557
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00408540
eigenvalues EBANDS = -539.08111062
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2096.95418821 eV
energy without entropy = 2096.95010281 energy(sigma->0) = 2096.95282641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2239885E+04 (-0.2149836E+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 = 24111.58655305
-Hartree energ DENC = -38285.89941808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25672557
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01460211
eigenvalues EBANDS = -2778.97658311
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.93076757 eV
energy without entropy = -142.94536968 energy(sigma->0) = -142.93563494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3235285E+03 (-0.3201899E+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 = 24111.58655305
-Hartree energ DENC = -38285.89941808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25672557
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01528657
eigenvalues EBANDS = -3102.47521464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.45928779 eV
energy without entropy = -466.44400121 energy(sigma->0) = -466.45419226
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1275014E+02 (-0.1270201E+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 = 24111.58655305
-Hartree energ DENC = -38285.89941808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25672557
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01605771
eigenvalues EBANDS = -3115.22458743
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.20943171 eV
energy without entropy = -479.19337400 energy(sigma->0) = -479.20407914
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4594299E+00 (-0.4591926E+00)
number of electron 325.9999780 magnetization
augmentation part 12.2048740 magnetization
Broyden mixing:
rms(total) = 0.42728E+01 rms(broyden)= 0.42695E+01
rms(prec ) = 0.44560E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38285.89941808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25672557
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01608034
eigenvalues EBANDS = -3115.68399471
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.66886162 eV
energy without entropy = -479.65278128 energy(sigma->0) = -479.66350151
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3250870E+02 (-0.1425727E+02)
number of electron 325.9999815 magnetization
augmentation part 9.4486973 magnetization
Broyden mixing:
rms(total) = 0.27126E+01 rms(broyden)= 0.27107E+01
rms(prec ) = 0.27737E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9088
0.9088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38691.00844150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48777786
PAW double counting = 19906.20450226 -19237.22395070
entropy T*S EENTRO = 0.01001441
eigenvalues EBANDS = -2698.09848768
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.16015809 eV
energy without entropy = -447.17017250 energy(sigma->0) = -447.16349623
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.1930798E+01 (-0.7528246E+01)
number of electron 325.9999820 magnetization
augmentation part 9.1039402 magnetization
Broyden mixing:
rms(total) = 0.13679E+01 rms(broyden)= 0.13661E+01
rms(prec ) = 0.14351E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9942
1.1963 0.7922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38746.25886218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50827079
PAW double counting = 26896.30800244 -26227.36932588
entropy T*S EENTRO = -0.01449383
eigenvalues EBANDS = -2648.73297511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.09095652 eV
energy without entropy = -449.07646268 energy(sigma->0) = -449.08612524
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2408
total energy-change (2. order) : 0.2832529E+01 (-0.8204585E+00)
number of electron 325.9999818 magnetization
augmentation part 9.0870736 magnetization
Broyden mixing:
rms(total) = 0.85765E+00 rms(broyden)= 0.85593E+00
rms(prec ) = 0.90984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0533
1.4668 1.1550 0.5383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38753.95058163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.05001023
PAW double counting = 30833.56225529 -30164.20188319
entropy T*S EENTRO = -0.02369584
eigenvalues EBANDS = -2641.16295921
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25842710 eV
energy without entropy = -446.23473126 energy(sigma->0) = -446.25052848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.5592160E+00 (-0.1463950E+01)
number of electron 325.9999815 magnetization
augmentation part 9.4105970 magnetization
Broyden mixing:
rms(total) = 0.48480E+00 rms(broyden)= 0.48184E+00
rms(prec ) = 0.56200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1424
2.1837 0.9653 0.9653 0.4551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38773.39955583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.75816304
PAW double counting = 33195.16463106 -32525.68072163
entropy T*S EENTRO = -0.00687543
eigenvalues EBANDS = -2624.12171153
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.81764306 eV
energy without entropy = -446.81076764 energy(sigma->0) = -446.81535125
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.8020143E+00 (-0.6426376E-01)
number of electron 325.9999816 magnetization
augmentation part 9.1967596 magnetization
Broyden mixing:
rms(total) = 0.33912E+00 rms(broyden)= 0.33674E+00
rms(prec ) = 0.37409E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1339
2.2515 1.0795 1.0795 0.8532 0.4060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38799.63202848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50745634
PAW double counting = 34964.55623605 -34295.32455123
entropy T*S EENTRO = -0.04958154
eigenvalues EBANDS = -2599.54158717
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01562877 eV
energy without entropy = -445.96604723 energy(sigma->0) = -445.99910159
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1271302E+00 (-0.2605356E+00)
number of electron 325.9999817 magnetization
augmentation part 9.3251275 magnetization
Broyden mixing:
rms(total) = 0.41712E+00 rms(broyden)= 0.41464E+00
rms(prec ) = 0.48697E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1025
2.3019 1.5097 0.9509 0.9509 0.5545 0.3469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38804.86234218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93134240
PAW double counting = 35010.21052041 -34340.92180740
entropy T*S EENTRO = 0.01630113
eigenvalues EBANDS = -2594.98520058
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.14275896 eV
energy without entropy = -446.15906009 energy(sigma->0) = -446.14819267
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.1277565E+00 (-0.2043412E+00)
number of electron 325.9999817 magnetization
augmentation part 9.1342396 magnetization
Broyden mixing:
rms(total) = 0.30279E+00 rms(broyden)= 0.29945E+00
rms(prec ) = 0.34099E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2092
2.3593 2.3593 0.9795 0.9795 0.9591 0.5141 0.3134
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38803.43591542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13890294
PAW double counting = 35015.86309667 -34346.53451981
entropy T*S EENTRO = -0.05060267
eigenvalues EBANDS = -2596.46439143
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01500245 eV
energy without entropy = -445.96439978 energy(sigma->0) = -445.99813489
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.3112635E-01 (-0.1491185E+00)
number of electron 325.9999817 magnetization
augmentation part 9.3176995 magnetization
Broyden mixing:
rms(total) = 0.33702E+00 rms(broyden)= 0.33491E+00
rms(prec ) = 0.39027E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1421
2.4084 2.4084 0.9643 0.9643 0.9068 0.7072 0.4801 0.2970
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38800.95211497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.88456005
PAW double counting = 34707.63525403 -34038.14942884
entropy T*S EENTRO = -0.02303172
eigenvalues EBANDS = -2598.90979460
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.04612881 eV
energy without entropy = -446.02309709 energy(sigma->0) = -446.03845157
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.7884222E-01 (-0.4335151E-01)
number of electron 325.9999816 magnetization
augmentation part 9.2256060 magnetization
Broyden mixing:
rms(total) = 0.46082E-01 rms(broyden)= 0.40953E-01
rms(prec ) = 0.46879E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1418
2.4544 2.4544 1.2173 0.9392 0.9392 0.7526 0.7526 0.4723 0.2946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38800.00573388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98462839
PAW double counting = 34705.11573417 -34035.62887850
entropy T*S EENTRO = -0.07619689
eigenvalues EBANDS = -2599.82526714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96728659 eV
energy without entropy = -445.89108969 energy(sigma->0) = -445.94188762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.9120500E-02 (-0.1740916E-02)
number of electron 325.9999816 magnetization
augmentation part 9.2195170 magnetization
Broyden mixing:
rms(total) = 0.56940E-01 rms(broyden)= 0.56673E-01
rms(prec ) = 0.64875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1351
2.5807 2.5807 1.2608 0.9364 0.9364 0.7869 0.7869 0.7091 0.4775 0.2952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38800.39912415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03860838
PAW double counting = 34702.32744679 -34032.83636018
entropy T*S EENTRO = -0.07855786
eigenvalues EBANDS = -2599.49684732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97640709 eV
energy without entropy = -445.89784922 energy(sigma->0) = -445.95022113
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.2586334E-03 (-0.7314874E-03)
number of electron 325.9999817 magnetization
augmentation part 9.2367550 magnetization
Broyden mixing:
rms(total) = 0.17115E-01 rms(broyden)= 0.16635E-01
rms(prec ) = 0.21236E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
2.9395 2.3499 1.6703 0.9839 0.9839 0.8614 0.7159 0.7159 0.6011 0.4700
0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38800.34908768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.05056320
PAW double counting = 34661.40623145 -33991.90365651
entropy T*S EENTRO = -0.07787092
eigenvalues EBANDS = -2599.57075525
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97614845 eV
energy without entropy = -445.89827753 energy(sigma->0) = -445.95019148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2013858E-02 (-0.2186607E-03)
number of electron 325.9999817 magnetization
augmentation part 9.2285944 magnetization
Broyden mixing:
rms(total) = 0.11719E-01 rms(broyden)= 0.11655E-01
rms(prec ) = 0.14546E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1817
3.1048 2.2651 2.2651 0.9007 0.9007 0.9613 0.9613 0.7421 0.7421 0.4753
0.5665 0.2951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38800.40118451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08732660
PAW double counting = 34652.39389023 -33982.89638568
entropy T*S EENTRO = -0.07876264
eigenvalues EBANDS = -2599.55147357
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97816231 eV
energy without entropy = -445.89939967 energy(sigma->0) = -445.95190810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.3614760E-02 (-0.7463139E-03)
number of electron 325.9999817 magnetization
augmentation part 9.2417920 magnetization
Broyden mixing:
rms(total) = 0.44560E-01 rms(broyden)= 0.44392E-01
rms(prec ) = 0.51936E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2213
3.4460 2.2870 2.2870 1.2613 0.9667 0.9667 0.9028 0.9028 0.7404 0.7404
0.2952 0.4786 0.6024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38800.27313528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08758134
PAW double counting = 34643.56811004 -33974.07745317
entropy T*S EENTRO = -0.07752438
eigenvalues EBANDS = -2599.67778289
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98177707 eV
energy without entropy = -445.90425269 energy(sigma->0) = -445.95593561
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) :-0.1577914E-02 (-0.1260583E-02)
number of electron 325.9999817 magnetization
augmentation part 9.2216298 magnetization
Broyden mixing:
rms(total) = 0.34785E-01 rms(broyden)= 0.34384E-01
rms(prec ) = 0.39690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
3.2024 2.5299 2.5299 1.8286 0.9194 0.9194 0.9649 0.9649 0.7947 0.7947
0.2952 0.4850 0.5888 0.5888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38799.62736167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08407710
PAW double counting = 34640.24192397 -33970.75000052
entropy T*S EENTRO = -0.07818221
eigenvalues EBANDS = -2600.32223892
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98335498 eV
energy without entropy = -445.90517277 energy(sigma->0) = -445.95729425
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1176572E-02 (-0.9431810E-04)
number of electron 325.9999817 magnetization
augmentation part 9.2298381 magnetization
Broyden mixing:
rms(total) = 0.10215E-01 rms(broyden)= 0.10176E-01
rms(prec ) = 0.11624E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2795
3.7268 2.8706 2.3296 1.9335 0.9885 0.9885 1.0011 1.0011 0.8170 0.8170
0.6967 0.6967 0.2952 0.5470 0.4829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38799.32086471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.06936895
PAW double counting = 34642.75702739 -33973.26168591
entropy T*S EENTRO = -0.07814619
eigenvalues EBANDS = -2600.61865835
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98453156 eV
energy without entropy = -445.90638537 energy(sigma->0) = -445.95848283
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1036883E-02 (-0.5591867E-04)
number of electron 325.9999817 magnetization
augmentation part 9.2329713 magnetization
Broyden mixing:
rms(total) = 0.42171E-02 rms(broyden)= 0.40875E-02
rms(prec ) = 0.46707E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3291
4.8776 2.7442 2.4617 1.6939 1.1292 1.1292 1.0318 1.0318 0.8332 0.8332
0.7505 0.7505 0.2952 0.6793 0.5409 0.4836
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38799.31053219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07656110
PAW double counting = 34643.16463548 -33973.67025828
entropy T*S EENTRO = -0.07834292
eigenvalues EBANDS = -2600.63605890
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98556844 eV
energy without entropy = -445.90722552 energy(sigma->0) = -445.95945413
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.5371806E-03 (-0.1692361E-04)
number of electron 325.9999817 magnetization
augmentation part 9.2318028 magnetization
Broyden mixing:
rms(total) = 0.50333E-02 rms(broyden)= 0.50248E-02
rms(prec ) = 0.56555E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3358
5.2537 2.9706 2.3804 1.6395 1.3941 0.9162 0.9162 1.0133 0.8873 0.8873
0.8540 0.8540 0.2952 0.7100 0.7100 0.4836 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38799.29942346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08166484
PAW double counting = 34646.04806744 -33976.55518572
entropy T*S EENTRO = -0.07845063
eigenvalues EBANDS = -2600.65120535
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98610562 eV
energy without entropy = -445.90765499 energy(sigma->0) = -445.95995541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1552
total energy-change (2. order) :-0.2301850E-03 (-0.3902352E-05)
number of electron 325.9999817 magnetization
augmentation part 9.2327585 magnetization
Broyden mixing:
rms(total) = 0.61759E-02 rms(broyden)= 0.61731E-02
rms(prec ) = 0.70762E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3651
5.7898 2.8546 2.3502 1.8041 1.8041 1.0158 1.0158 0.9577 0.9577 0.8311
0.8311 0.2952 0.8193 0.8193 0.7016 0.7016 0.4836 0.5397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38799.19996959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07639872
PAW double counting = 34646.01887740 -33976.52501770
entropy T*S EENTRO = -0.07845805
eigenvalues EBANDS = -2600.74659384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98633580 eV
energy without entropy = -445.90787776 energy(sigma->0) = -445.96018312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.1401313E-03 (-0.9906035E-05)
number of electron 325.9999817 magnetization
augmentation part 9.2309459 magnetization
Broyden mixing:
rms(total) = 0.24583E-02 rms(broyden)= 0.23869E-02
rms(prec ) = 0.28008E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3939
6.3153 2.8667 2.3323 2.3323 1.6412 1.0159 1.0159 0.9269 0.9269 0.8729
0.8729 0.9201 0.9201 0.2952 0.7445 0.7445 0.7142 0.4835 0.5434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38799.13964741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07611277
PAW double counting = 34645.42884600 -33975.93521448
entropy T*S EENTRO = -0.07849177
eigenvalues EBANDS = -2600.80650831
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98647594 eV
energy without entropy = -445.90798417 energy(sigma->0) = -445.96031201
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1160
total energy-change (2. order) :-0.1228276E-03 (-0.3008998E-05)
number of electron 325.9999817 magnetization
augmentation part 9.2320566 magnetization
Broyden mixing:
rms(total) = 0.19049E-02 rms(broyden)= 0.18930E-02
rms(prec ) = 0.21947E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4510
7.0568 3.1691 2.5345 2.5345 1.3623 1.3623 1.0346 1.0346 0.9864 0.9864
0.8560 0.8560 0.2952 0.9188 0.7841 0.7841 0.7179 0.7179 0.4835 0.5442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38799.13335370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07570073
PAW double counting = 34645.82370761 -33976.33015268
entropy T*S EENTRO = -0.07843294
eigenvalues EBANDS = -2600.81249504
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98659876 eV
energy without entropy = -445.90816583 energy(sigma->0) = -445.96045445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1176
total energy-change (2. order) :-0.9795359E-04 (-0.1272275E-05)
number of electron 325.9999817 magnetization
augmentation part 9.2313035 magnetization
Broyden mixing:
rms(total) = 0.82772E-03 rms(broyden)= 0.81206E-03
rms(prec ) = 0.94576E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4627
7.3605 3.2323 2.5062 2.5062 1.7118 1.2142 1.2142 1.0524 1.0524 0.9676
0.9676 0.8741 0.8741 0.2952 0.7840 0.7840 0.8545 0.7192 0.7192 0.4835
0.5438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38799.12095282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07682299
PAW double counting = 34646.97426500 -33977.48105113
entropy T*S EENTRO = -0.07843942
eigenvalues EBANDS = -2600.82576860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98669672 eV
energy without entropy = -445.90825730 energy(sigma->0) = -445.96055024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2990448E-04 (-0.2156671E-06)
number of electron 325.9999817 magnetization
augmentation part 9.2313115 magnetization
Broyden mixing:
rms(total) = 0.36761E-03 rms(broyden)= 0.36752E-03
rms(prec ) = 0.42696E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4947
7.4611 3.5460 2.7023 2.4379 1.8547 1.5011 1.5011 1.0606 1.0606 0.9903
0.9903 0.8647 0.8647 0.2952 0.9622 0.7904 0.7904 0.7423 0.7201 0.7201
0.4835 0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38799.12275370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07726467
PAW double counting = 34646.93612694 -33977.44298585
entropy T*S EENTRO = -0.07844198
eigenvalues EBANDS = -2600.82436396
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98672662 eV
energy without entropy = -445.90828464 energy(sigma->0) = -445.96057929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1056
total energy-change (2. order) :-0.2960538E-04 (-0.2218481E-06)
number of electron 325.9999817 magnetization
augmentation part 9.2314057 magnetization
Broyden mixing:
rms(total) = 0.13974E-03 rms(broyden)= 0.13618E-03
rms(prec ) = 0.15516E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5085
7.5848 3.8564 2.5885 2.5885 1.9442 1.9442 1.1492 1.1492 1.0460 1.0460
1.0343 0.9414 0.9414 0.8638 0.8638 0.2952 0.7820 0.7820 0.8125 0.7269
0.7269 0.4835 0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38799.11130715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07700973
PAW double counting = 34646.52158800 -33977.02829190
entropy T*S EENTRO = -0.07844752
eigenvalues EBANDS = -2600.83573464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98675623 eV
energy without entropy = -445.90830870 energy(sigma->0) = -445.96060705
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7533294E-05 (-0.4409143E-07)
number of electron 325.9999817 magnetization
augmentation part 9.2314057 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24111.58655305
-Hartree energ DENC = -38799.10422382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07684256
PAW double counting = 34646.42528579 -33976.93209242
entropy T*S EENTRO = -0.07844744
eigenvalues EBANDS = -2600.84255569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.98676376 eV
energy without entropy = -445.90831632 energy(sigma->0) = -445.96061461
--------------------------------------------------------------------------------------------------------
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 -89.9424 2 -89.9453 3 -89.9358 4 -89.9263 5 -90.0757
6 -90.0884 7 -89.8170 8 -90.2850 9 -89.8086 10 -90.2772
11 -89.7646 12 -89.9054 13 -89.9442 14 -89.9334 15 -90.0283
16 -90.2469 17 -90.1979 18 -89.9247 19 -90.2702 20 -89.9856
21 -90.2853 22 -89.9396 23 -89.9508 24 -89.9408 25 -89.9170
26 -89.9948 27 -90.1550 28 -89.8141 29 -90.2873 30 -89.8402
31 -90.2796 32 -89.9072 33 -89.9504 34 -89.9180 35 -89.9939
36 -90.2184 37 -90.3214 38 -89.9203 39 -90.2694 40 -89.9831
41 -90.2821 42 -90.0329 43 -76.0893 44 -76.8552 45 -77.0562
46 -77.0566 47 -76.8167 48 -76.2705 49 -77.0570 50 -77.0652
51 -76.3766 52 -76.8420 53 -77.0488 54 -77.0560 55 -76.8505
56 -76.5512 57 -77.0593 58 -77.0533 59 -40.0428 60 -40.3643
61 -40.3922 62 -39.9406 63 -39.3511 64 -40.3908 65 -40.3676
66 -39.9183 67 -40.0147 68 -40.3749 69 -40.3892 70 -39.9373
71 -40.3900 72 -40.3602 73 -37.3349 74 -67.9019 75 -80.2157
76 -79.4440 77 -80.2693 78 -79.6746 79 -77.7110 80 -79.1773
E-fermi : -0.9647 XC(G=0): -5.5300 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6763 2.00000
2 -24.1675 2.00000
3 -24.0467 2.00000
4 -23.3752 2.00000
5 -22.9466 2.00000
6 -21.9188 2.00000
7 -21.7955 2.00000
8 -21.7522 2.00000
9 -21.6868 2.00000
10 -21.2663 2.00000
11 -21.2651 2.00000
12 -21.2634 2.00000
13 -21.2591 2.00000
14 -21.1030 2.00000
15 -21.0603 2.00000
16 -20.8275 2.00000
17 -20.7675 2.00000
18 -20.6251 2.00000
19 -20.5520 2.00000
20 -20.4963 2.00000
21 -20.3761 2.00000
22 -20.0844 2.00000
23 -14.8599 2.00000
24 -12.4466 2.00000
25 -11.7527 2.00000
26 -11.4423 2.00000
27 -11.3747 2.00000
28 -11.0100 2.00000
29 -10.9531 2.00000
30 -10.8216 2.00000
31 -10.6384 2.00000
32 -10.4934 2.00000
33 -10.4834 2.00000
34 -10.3732 2.00000
35 -10.3627 2.00000
36 -10.2393 2.00000
37 -10.1851 2.00000
38 -10.1384 2.00000
39 -10.1215 2.00000
40 -10.0728 2.00000
41 -9.7493 2.00000
42 -9.7288 2.00000
43 -9.6948 2.00000
44 -9.6338 2.00000
45 -9.5646 2.00000
46 -9.3743 2.00000
47 -9.2796 2.00000
48 -9.2458 2.00000
49 -9.1101 2.00000
50 -8.9110 2.00000
51 -8.8993 2.00000
52 -8.7509 2.00000
53 -8.6997 2.00000
54 -8.5497 2.00000
55 -8.3597 2.00000
56 -8.1607 2.00000
57 -7.9339 2.00000
58 -7.9016 2.00000
59 -7.8231 2.00000
60 -7.7780 2.00000
61 -7.7255 2.00000
62 -7.6408 2.00000
63 -7.4963 2.00000
64 -7.3006 2.00000
65 -7.1939 2.00000
66 -7.0856 2.00000
67 -7.0364 2.00000
68 -6.9921 2.00000
69 -6.9301 2.00000
70 -6.9226 2.00000
71 -6.8367 2.00000
72 -6.6985 2.00000
73 -6.5918 2.00000
74 -6.5354 2.00000
75 -6.3710 2.00000
76 -6.3410 2.00000
77 -6.2881 2.00000
78 -6.2564 2.00000
79 -6.1052 2.00000
80 -5.9175 2.00000
81 -5.8932 2.00000
82 -5.8857 2.00000
83 -5.7995 2.00000
84 -5.7796 2.00000
85 -5.6597 2.00000
86 -5.6025 2.00000
87 -5.5549 2.00000
88 -5.5167 2.00000
89 -5.4839 2.00000
90 -5.1996 2.00000
91 -5.1416 2.00000
92 -5.1037 2.00000
93 -5.0860 2.00000
94 -5.0773 2.00000
95 -5.0596 2.00000
96 -4.9807 2.00000
97 -4.9457 2.00000
98 -4.8539 2.00000
99 -4.8278 2.00000
100 -4.8087 2.00000
101 -4.7867 2.00000
102 -4.7351 2.00000
103 -4.7263 2.00000
104 -4.6811 2.00000
105 -4.6764 2.00000
106 -4.6228 2.00000
107 -4.5751 2.00000
108 -4.5297 2.00000
109 -4.5064 2.00000
110 -4.4898 2.00000
111 -4.4483 2.00000
112 -4.3143 2.00000
113 -4.2851 2.00000
114 -4.2230 2.00000
115 -4.2053 2.00000
116 -4.1895 2.00000
117 -4.1377 2.00000
118 -4.1287 2.00000
119 -4.0734 2.00000
120 -4.0001 2.00000
121 -3.9543 2.00000
122 -3.8844 2.00000
123 -3.8351 2.00000
124 -3.8001 2.00000
125 -3.7392 2.00000
126 -3.6949 2.00000
127 -3.6241 2.00000
128 -3.6185 2.00000
129 -3.5715 2.00000
130 -3.5667 2.00000
131 -3.5420 2.00000
132 -3.4816 2.00000
133 -3.3919 2.00000
134 -3.3059 2.00000
135 -3.2412 2.00000
136 -3.2387 2.00000
137 -2.9401 2.00000
138 -2.6929 2.00000
139 -2.6831 2.00000
140 -2.6201 2.00000
141 -2.5119 2.00000
142 -2.4368 2.00000
143 -2.4190 2.00000
144 -2.3833 2.00000
145 -2.3785 2.00000
146 -2.3261 2.00000
147 -2.3103 2.00000
148 -2.3002 2.00000
149 -2.2697 2.00000
150 -2.1606 2.00000
151 -2.0880 2.00000
152 -2.0500 2.00000
153 -2.0355 2.00000
154 -1.9449 2.00000
155 -1.9187 2.00000
156 -1.9030 2.00000
157 -1.8568 2.00000
158 -1.7492 2.00000
159 -1.6602 2.00001
160 -1.5274 2.00051
161 -1.1003 1.90402
162 -1.0047 1.33147
163 -0.9870 1.18758
164 -0.6644 -0.05521
165 0.2236 -0.00000
166 0.5482 -0.00000
167 0.5547 -0.00000
168 0.6161 -0.00000
169 0.6166 -0.00000
170 0.6245 -0.00000
171 0.8031 -0.00000
172 0.8376 -0.00000
173 0.8836 -0.00000
174 0.8970 -0.00000
175 0.9919 -0.00000
176 1.0901 -0.00000
177 1.1443 -0.00000
178 1.2785 -0.00000
179 1.5247 -0.00000
180 1.5342 -0.00000
181 1.6264 -0.00000
182 1.6423 -0.00000
183 1.9747 -0.00000
184 1.9890 -0.00000
185 2.0469 -0.00000
186 2.1292 -0.00000
187 2.1831 -0.00000
188 2.2259 -0.00000
189 2.3133 -0.00000
190 2.3494 -0.00000
191 2.3785 -0.00000
192 2.3974 -0.00000
193 2.4477 -0.00000
194 2.4851 -0.00000
195 2.5401 -0.00000
196 2.7051 -0.00000
197 2.7199 -0.00000
198 2.7653 -0.00000
199 2.9115 -0.00000
200 2.9902 -0.00000
201 3.0856 -0.00000
202 3.0955 -0.00000
203 3.1049 -0.00000
204 3.1396 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6754 2.00000
2 -24.1666 2.00000
3 -24.0466 2.00000
4 -23.3759 2.00000
5 -22.9449 2.00000
6 -21.9179 2.00000
7 -21.6396 2.00000
8 -21.6363 2.00000
9 -21.6061 2.00000
10 -21.6033 2.00000
11 -21.5190 2.00000
12 -21.4985 2.00000
13 -20.9479 2.00000
14 -20.9454 2.00000
15 -20.9090 2.00000
16 -20.9056 2.00000
17 -20.6746 2.00000
18 -20.6671 2.00000
19 -20.6223 2.00000
20 -20.5341 2.00000
21 -20.3806 2.00000
22 -20.0845 2.00000
23 -14.8589 2.00000
24 -11.9173 2.00000
25 -11.9121 2.00000
26 -11.2747 2.00000
27 -11.2608 2.00000
28 -11.0312 2.00000
29 -11.0247 2.00000
30 -10.9106 2.00000
31 -10.9056 2.00000
32 -10.7262 2.00000
33 -10.7090 2.00000
34 -10.5954 2.00000
35 -10.5621 2.00000
36 -10.3829 2.00000
37 -10.3757 2.00000
38 -10.3415 2.00000
39 -10.3346 2.00000
40 -9.7890 2.00000
41 -9.7620 2.00000
42 -9.6522 2.00000
43 -9.6423 2.00000
44 -9.5943 2.00000
45 -9.4831 2.00000
46 -9.4774 2.00000
47 -9.4411 2.00000
48 -9.3619 2.00000
49 -9.2663 2.00000
50 -8.7544 2.00000
51 -8.7138 2.00000
52 -8.5873 2.00000
53 -8.5503 2.00000
54 -8.5302 2.00000
55 -8.4457 2.00000
56 -8.2775 2.00000
57 -8.1101 2.00000
58 -7.7224 2.00000
59 -7.6587 2.00000
60 -7.6252 2.00000
61 -7.6100 2.00000
62 -7.5218 2.00000
63 -7.4197 2.00000
64 -7.2760 2.00000
65 -7.0286 2.00000
66 -6.9517 2.00000
67 -6.8419 2.00000
68 -6.7665 2.00000
69 -6.7304 2.00000
70 -6.5900 2.00000
71 -6.5117 2.00000
72 -6.4205 2.00000
73 -6.3044 2.00000
74 -6.1866 2.00000
75 -6.1196 2.00000
76 -6.0484 2.00000
77 -6.0289 2.00000
78 -5.9993 2.00000
79 -5.8603 2.00000
80 -5.8498 2.00000
81 -5.8457 2.00000
82 -5.7098 2.00000
83 -5.6439 2.00000
84 -5.5457 2.00000
85 -5.5418 2.00000
86 -5.4614 2.00000
87 -5.4564 2.00000
88 -5.4294 2.00000
89 -5.3663 2.00000
90 -5.3256 2.00000
91 -5.3041 2.00000
92 -5.2546 2.00000
93 -5.2032 2.00000
94 -5.1490 2.00000
95 -5.1153 2.00000
96 -5.0634 2.00000
97 -5.0351 2.00000
98 -5.0178 2.00000
99 -4.9809 2.00000
100 -4.9606 2.00000
101 -4.8816 2.00000
102 -4.8147 2.00000
103 -4.7780 2.00000
104 -4.7391 2.00000
105 -4.6415 2.00000
106 -4.6099 2.00000
107 -4.5997 2.00000
108 -4.5740 2.00000
109 -4.5402 2.00000
110 -4.4755 2.00000
111 -4.4494 2.00000
112 -4.4050 2.00000
113 -4.3746 2.00000
114 -4.3279 2.00000
115 -4.2766 2.00000
116 -4.2280 2.00000
117 -4.2084 2.00000
118 -4.1497 2.00000
119 -4.1214 2.00000
120 -4.0534 2.00000
121 -4.0236 2.00000
122 -3.9922 2.00000
123 -3.9520 2.00000
124 -3.9282 2.00000
125 -3.8805 2.00000
126 -3.8388 2.00000
127 -3.7956 2.00000
128 -3.7644 2.00000
129 -3.6946 2.00000
130 -3.6218 2.00000
131 -3.4559 2.00000
132 -3.4185 2.00000
133 -3.3822 2.00000
134 -3.3790 2.00000
135 -3.3141 2.00000
136 -3.3077 2.00000
137 -3.2516 2.00000
138 -3.1776 2.00000
139 -3.1371 2.00000
140 -3.1116 2.00000
141 -3.0674 2.00000
142 -2.9971 2.00000
143 -2.9646 2.00000
144 -2.9044 2.00000
145 -2.6462 2.00000
146 -2.5593 2.00000
147 -2.4206 2.00000
148 -2.4166 2.00000
149 -2.3052 2.00000
150 -2.2903 2.00000
151 -2.2217 2.00000
152 -2.2190 2.00000
153 -2.1262 2.00000
154 -2.1179 2.00000
155 -1.9989 2.00000
156 -1.9517 2.00000
157 -1.9441 2.00000
158 -1.9130 2.00000
159 -1.8911 2.00000
160 -1.8664 2.00000
161 -1.8121 2.00000
162 -1.7410 2.00000
163 -1.6661 2.00001
164 -0.9929 1.23623
165 0.3038 -0.00000
166 0.3185 -0.00000
167 0.7588 -0.00000
168 0.7674 -0.00000
169 1.4303 -0.00000
170 1.4826 -0.00000
171 1.5402 -0.00000
172 1.5512 -0.00000
173 1.5673 -0.00000
174 1.5842 -0.00000
175 1.6971 -0.00000
176 1.7074 -0.00000
177 1.8756 -0.00000
178 1.9066 -0.00000
179 2.1165 -0.00000
180 2.1438 -0.00000
181 2.1560 -0.00000
182 2.1786 -0.00000
183 2.2748 -0.00000
184 2.2826 -0.00000
185 2.2903 -0.00000
186 2.3181 -0.00000
187 2.3357 -0.00000
188 2.3614 -0.00000
189 2.4991 -0.00000
190 2.5278 -0.00000
191 2.5510 -0.00000
192 2.5827 -0.00000
193 2.7183 -0.00000
194 2.7620 -0.00000
195 3.2187 -0.00000
196 3.2333 -0.00000
197 3.3217 -0.00000
198 3.3597 -0.00000
199 3.3983 -0.00000
200 3.4102 -0.00000
201 3.4614 -0.00000
202 3.4653 -0.00000
203 3.5476 -0.00000
204 3.5943 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6758 2.00000
2 -24.1671 2.00000
3 -24.0464 2.00000
4 -23.3748 2.00000
5 -22.9460 2.00000
6 -21.9183 2.00000
7 -21.7786 2.00000
8 -21.7699 2.00000
9 -21.6866 2.00000
10 -21.2654 2.00000
11 -21.2652 2.00000
12 -21.2637 2.00000
13 -21.2593 2.00000
14 -21.1029 2.00000
15 -21.0602 2.00000
16 -20.8041 2.00000
17 -20.7891 2.00000
18 -20.6307 2.00000
19 -20.5436 2.00000
20 -20.4963 2.00000
21 -20.3778 2.00000
22 -20.0845 2.00000
23 -14.8599 2.00000
24 -12.2015 2.00000
25 -12.1620 2.00000
26 -11.5482 2.00000
27 -11.4887 2.00000
28 -10.8935 2.00000
29 -10.8054 2.00000
30 -10.4455 2.00000
31 -10.4283 2.00000
32 -10.4103 2.00000
33 -10.3936 2.00000
34 -10.3194 2.00000
35 -10.2437 2.00000
36 -10.2376 2.00000
37 -10.2242 2.00000
38 -10.1791 2.00000
39 -10.1665 2.00000
40 -10.1245 2.00000
41 -10.0855 2.00000
42 -9.7736 2.00000
43 -9.7562 2.00000
44 -9.7056 2.00000
45 -9.6414 2.00000
46 -9.4399 2.00000
47 -9.3895 2.00000
48 -9.3720 2.00000
49 -9.1446 2.00000
50 -8.8885 2.00000
51 -8.8680 2.00000
52 -8.8154 2.00000
53 -8.7375 2.00000
54 -8.3651 2.00000
55 -8.3474 2.00000
56 -8.3383 2.00000
57 -8.2320 2.00000
58 -7.8657 2.00000
59 -7.8248 2.00000
60 -7.7392 2.00000
61 -7.6608 2.00000
62 -7.4461 2.00000
63 -7.2880 2.00000
64 -7.0604 2.00000
65 -7.0046 2.00000
66 -6.9544 2.00000
67 -6.9364 2.00000
68 -6.9306 2.00000
69 -6.9164 2.00000
70 -6.8819 2.00000
71 -6.8107 2.00000
72 -6.7141 2.00000
73 -6.6575 2.00000
74 -6.5555 2.00000
75 -6.4058 2.00000
76 -6.3448 2.00000
77 -6.2773 2.00000
78 -6.2465 2.00000
79 -6.2012 2.00000
80 -6.0972 2.00000
81 -5.9859 2.00000
82 -5.8529 2.00000
83 -5.8025 2.00000
84 -5.6244 2.00000
85 -5.5768 2.00000
86 -5.5328 2.00000
87 -5.5135 2.00000
88 -5.4970 2.00000
89 -5.4751 2.00000
90 -5.4684 2.00000
91 -5.4514 2.00000
92 -5.3600 2.00000
93 -5.2479 2.00000
94 -5.2036 2.00000
95 -5.1517 2.00000
96 -5.0927 2.00000
97 -4.9852 2.00000
98 -4.9763 2.00000
99 -4.8786 2.00000
100 -4.8750 2.00000
101 -4.8087 2.00000
102 -4.7633 2.00000
103 -4.7043 2.00000
104 -4.6902 2.00000
105 -4.6447 2.00000
106 -4.6081 2.00000
107 -4.5823 2.00000
108 -4.5500 2.00000
109 -4.4989 2.00000
110 -4.4397 2.00000
111 -4.4274 2.00000
112 -4.3431 2.00000
113 -4.3204 2.00000
114 -4.2567 2.00000
115 -4.1497 2.00000
116 -4.1266 2.00000
117 -4.1077 2.00000
118 -4.0132 2.00000
119 -3.9552 2.00000
120 -3.9273 2.00000
121 -3.8125 2.00000
122 -3.7497 2.00000
123 -3.7083 2.00000
124 -3.6879 2.00000
125 -3.6263 2.00000
126 -3.5477 2.00000
127 -3.5271 2.00000
128 -3.5179 2.00000
129 -3.4998 2.00000
130 -3.4987 2.00000
131 -3.4100 2.00000
132 -3.3800 2.00000
133 -3.3084 2.00000
134 -3.2231 2.00000
135 -3.2123 2.00000
136 -3.0558 2.00000
137 -3.0231 2.00000
138 -2.9665 2.00000
139 -2.9051 2.00000
140 -2.8210 2.00000
141 -2.7711 2.00000
142 -2.7604 2.00000
143 -2.6970 2.00000
144 -2.6437 2.00000
145 -2.3481 2.00000
146 -2.3045 2.00000
147 -2.2864 2.00000
148 -2.2304 2.00000
149 -2.1314 2.00000
150 -2.0882 2.00000
151 -2.0690 2.00000
152 -2.0502 2.00000
153 -1.9434 2.00000
154 -1.9022 2.00000
155 -1.8070 2.00000
156 -1.7638 2.00000
157 -1.7179 2.00000
158 -1.6614 2.00001
159 -1.6253 2.00003
160 -1.3413 2.02288
161 -1.3285 2.02739
162 -1.0119 1.38745
163 -0.9896 1.20943
164 -0.9039 0.51124
165 0.2693 -0.00000
166 0.3271 -0.00000
167 0.8741 -0.00000
168 0.8851 -0.00000
169 0.9009 -0.00000
170 0.9116 -0.00000
171 0.9672 -0.00000
172 0.9920 -0.00000
173 1.0107 -0.00000
174 1.0250 -0.00000
175 1.0328 -0.00000
176 1.0572 -0.00000
177 1.0803 -0.00000
178 1.1395 -0.00000
179 1.4073 -0.00000
180 1.4542 -0.00000
181 1.5903 -0.00000
182 1.6248 -0.00000
183 1.6721 -0.00000
184 1.7488 -0.00000
185 1.7756 -0.00000
186 1.8140 -0.00000
187 1.8491 -0.00000
188 1.9271 -0.00000
189 2.0064 -0.00000
190 2.0325 -0.00000
191 2.2764 -0.00000
192 2.3841 -0.00000
193 2.4153 -0.00000
194 2.4312 -0.00000
195 2.4875 -0.00000
196 2.4962 -0.00000
197 2.5438 -0.00000
198 2.6409 -0.00000
199 2.7946 -0.00000
200 2.8768 -0.00000
201 2.9728 -0.00000
202 2.9997 -0.00000
203 3.0704 -0.00000
204 3.0959 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6759 2.00000
2 -24.1664 2.00000
3 -24.0468 2.00000
4 -23.3762 2.00000
5 -22.9451 2.00000
6 -21.9181 2.00000
7 -21.6275 2.00000
8 -21.6223 2.00000
9 -21.6203 2.00000
10 -21.6181 2.00000
11 -21.5193 2.00000
12 -21.4988 2.00000
13 -20.9329 2.00000
14 -20.9311 2.00000
15 -20.9231 2.00000
16 -20.9185 2.00000
17 -20.6784 2.00000
18 -20.6675 2.00000
19 -20.6165 2.00000
20 -20.5347 2.00000
21 -20.3813 2.00000
22 -20.0846 2.00000
23 -14.8589 2.00000
24 -11.6914 2.00000
25 -11.6844 2.00000
26 -11.6575 2.00000
27 -11.6433 2.00000
28 -11.1061 2.00000
29 -11.1032 2.00000
30 -11.0685 2.00000
31 -11.0451 2.00000
32 -10.5576 2.00000
33 -10.5368 2.00000
34 -10.4828 2.00000
35 -10.4501 2.00000
36 -10.0403 2.00000
37 -9.9955 2.00000
38 -9.9420 2.00000
39 -9.9334 2.00000
40 -9.9328 2.00000
41 -9.9131 2.00000
42 -9.9035 2.00000
43 -9.8722 2.00000
44 -9.5493 2.00000
45 -9.5280 2.00000
46 -9.5032 2.00000
47 -9.4938 2.00000
48 -9.4481 2.00000
49 -9.3843 2.00000
50 -9.2717 2.00000
51 -9.1550 2.00000
52 -8.4264 2.00000
53 -8.3231 2.00000
54 -8.3042 2.00000
55 -8.3019 2.00000
56 -8.2920 2.00000
57 -8.2599 2.00000
58 -8.1931 2.00000
59 -7.9739 2.00000
60 -7.4140 2.00000
61 -7.2244 2.00000
62 -7.1216 2.00000
63 -7.0836 2.00000
64 -7.0213 2.00000
65 -6.9497 2.00000
66 -6.9315 2.00000
67 -6.8990 2.00000
68 -6.8361 2.00000
69 -6.8087 2.00000
70 -6.6429 2.00000
71 -6.5910 2.00000
72 -6.5402 2.00000
73 -6.5072 2.00000
74 -6.4241 2.00000
75 -6.2833 2.00000
76 -6.1353 2.00000
77 -6.1054 2.00000
78 -6.0663 2.00000
79 -5.8978 2.00000
80 -5.8692 2.00000
81 -5.8149 2.00000
82 -5.6388 2.00000
83 -5.6218 2.00000
84 -5.5978 2.00000
85 -5.5951 2.00000
86 -5.4608 2.00000
87 -5.4087 2.00000
88 -5.3612 2.00000
89 -5.3087 2.00000
90 -5.2726 2.00000
91 -5.2612 2.00000
92 -5.2143 2.00000
93 -5.2072 2.00000
94 -5.1863 2.00000
95 -5.1657 2.00000
96 -5.1542 2.00000
97 -5.1042 2.00000
98 -5.0176 2.00000
99 -4.9374 2.00000
100 -4.9117 2.00000
101 -4.8757 2.00000
102 -4.8409 2.00000
103 -4.6652 2.00000
104 -4.5738 2.00000
105 -4.5376 2.00000
106 -4.4636 2.00000
107 -4.4234 2.00000
108 -4.4160 2.00000
109 -4.4120 2.00000
110 -4.4067 2.00000
111 -4.3470 2.00000
112 -4.3219 2.00000
113 -4.2673 2.00000
114 -4.2452 2.00000
115 -4.1906 2.00000
116 -4.1513 2.00000
117 -4.1321 2.00000
118 -4.1238 2.00000
119 -4.1119 2.00000
120 -4.0827 2.00000
121 -4.0557 2.00000
122 -4.0422 2.00000
123 -4.0330 2.00000
124 -3.9541 2.00000
125 -3.9283 2.00000
126 -3.8644 2.00000
127 -3.8523 2.00000
128 -3.8294 2.00000
129 -3.7933 2.00000
130 -3.7522 2.00000
131 -3.6601 2.00000
132 -3.6365 2.00000
133 -3.5664 2.00000
134 -3.4792 2.00000
135 -3.4026 2.00000
136 -3.3172 2.00000
137 -3.2582 2.00000
138 -3.2044 2.00000
139 -3.1601 2.00000
140 -3.0257 2.00000
141 -3.0130 2.00000
142 -2.9708 2.00000
143 -2.9529 2.00000
144 -2.9118 2.00000
145 -2.5700 2.00000
146 -2.5397 2.00000
147 -2.5170 2.00000
148 -2.5068 2.00000
149 -2.4660 2.00000
150 -2.4426 2.00000
151 -2.3694 2.00000
152 -2.3551 2.00000
153 -2.0265 2.00000
154 -2.0082 2.00000
155 -1.9469 2.00000
156 -1.9240 2.00000
157 -1.8953 2.00000
158 -1.8890 2.00000
159 -1.8764 2.00000
160 -1.7993 2.00000
161 -1.7597 2.00000
162 -1.7109 2.00000
163 -1.6408 2.00002
164 -0.9930 1.23693
165 1.0427 -0.00000
166 1.0538 -0.00000
167 1.0680 -0.00000
168 1.0735 -0.00000
169 1.1668 -0.00000
170 1.1826 -0.00000
171 1.1906 -0.00000
172 1.1976 -0.00000
173 1.2334 -0.00000
174 1.2767 -0.00000
175 1.3073 -0.00000
176 1.3178 -0.00000
177 1.6403 -0.00000
178 1.6710 -0.00000
179 1.7006 -0.00000
180 1.7137 -0.00000
181 2.0494 -0.00000
182 2.0556 -0.00000
183 2.0950 -0.00000
184 2.1019 -0.00000
185 2.5588 -0.00000
186 2.5862 -0.00000
187 2.6040 -0.00000
188 2.6353 -0.00000
189 2.6766 -0.00000
190 2.7066 -0.00000
191 2.8171 -0.00000
192 2.9028 -0.00000
193 3.0487 -0.00000
194 3.0598 -0.00000
195 3.0816 -0.00000
196 3.0843 -0.00000
197 3.2163 -0.00000
198 3.2388 -0.00000
199 3.2609 -0.00000
200 3.3156 -0.00000
201 3.6414 -0.00000
202 3.6842 -0.00000
203 3.7119 -0.00000
204 3.7324 -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
19.205 26.799 0.002 0.001 0.000 0.003 0.002 0.000
26.799 37.400 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.014 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.014 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.014
0.003 0.004 8.014 -0.001 -0.000 14.953 -0.001 -0.000
0.002 0.003 -0.001 8.014 -0.000 -0.001 14.954 -0.000
0.000 0.000 -0.000 -0.000 8.014 -0.000 -0.000 14.954
total augmentation occupancy for first ion, spin component: 1
5.533 -2.064 -0.006 0.020 -0.007 0.006 -0.005 0.003
-2.064 0.884 -0.014 -0.028 0.004 0.001 0.006 -0.001
-0.006 -0.014 2.988 0.006 0.004 -0.668 0.003 -0.001
0.020 -0.028 0.006 2.897 0.006 0.003 -0.649 -0.002
-0.007 0.004 0.004 0.006 2.860 -0.001 -0.002 -0.635
0.006 0.001 -0.668 0.003 -0.001 0.158 -0.002 0.000
-0.005 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000
0.003 -0.001 -0.001 -0.002 -0.635 0.000 0.000 0.149
------------------------ 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 30293.22463-36066.09082 29884.38685 50.89740 65.20314 -2.45953
Hartree 34697.53722-29686.71402 33788.26618 9.05063 72.14402 13.53605
E(xc) -1328.20652 -1329.77192 -1327.53609 0.27992 -0.16141 -0.24647
Local -69248.77347 61485.83719-67894.14247 -58.38787 -144.30652 -19.32367
n-local 888.98423 908.04742 908.41420 -1.20677 0.52457 3.94942
augment -22.34041 -20.76140 -24.14386 -0.19272 0.29721 0.90342
Kinetic 4567.94358 4545.66267 4502.65014 -1.44880 6.46384 2.78690
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.0740873 -19.2342422 -17.5483959 -1.0082141 0.1648574 -0.8538659
in kB -5.3887369 -14.6518224 -13.3676168 -0.7680143 0.1255813 -0.6504385
external PRESSURE = -11.1360587 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
-----------------------------------------------------------------------------------------------
-.355E+00 0.146E+03 0.309E+01 0.325E+00 -.147E+03 -.354E+01 0.331E-01 0.599E+00 0.459E+00 0.815E-06 -.163E-03 0.308E-05
-.708E-01 0.893E+02 -.246E+01 0.269E-01 -.895E+02 0.214E+01 0.431E-01 0.219E+00 0.325E+00 0.344E-06 0.689E-04 0.124E-04
-.235E+00 0.147E+03 -.176E+01 0.208E+00 -.148E+03 0.230E+01 0.310E-01 0.450E+00 -.540E+00 0.129E-05 -.156E-03 -.188E-05
0.288E+00 0.937E+02 -.438E+00 -.316E+00 -.933E+02 0.390E+00 0.342E-01 -.389E+00 0.617E-01 0.270E-05 0.287E-04 0.278E-04
0.102E+02 -.318E+02 0.672E+02 -.890E+01 0.327E+02 -.677E+02 -.130E+01 -.900E+00 0.541E+00 -.405E-04 0.414E-03 0.252E-03
0.138E+02 -.341E+02 -.302E+02 -.138E+02 0.330E+02 0.318E+02 0.391E-01 0.107E+01 -.160E+01 0.185E-05 0.272E-03 -.230E-04
0.211E+00 0.336E+02 0.190E+01 -.139E+00 -.327E+02 -.271E+01 -.693E-01 -.802E+00 0.808E+00 -.715E-05 0.589E-04 0.664E-04
-.290E+01 0.214E+03 0.515E+02 0.290E+01 -.213E+03 -.529E+02 0.531E-03 -.105E+01 0.145E+01 -.492E-05 -.175E-03 -.105E-03
0.198E+01 0.349E+02 0.122E+01 -.194E+01 -.339E+02 -.272E+00 -.342E-01 -.968E+00 -.961E+00 0.106E-06 0.858E-04 0.312E-04
-.280E+01 0.216E+03 -.503E+02 0.282E+01 -.215E+03 0.517E+02 -.142E-01 -.129E+01 -.142E+01 0.338E-05 -.299E-03 -.184E-03
0.656E+01 -.387E+03 0.176E+02 -.262E+01 0.388E+03 -.164E+02 -.398E+01 -.989E+00 -.111E+01 0.626E-03 0.815E-03 0.114E-02
-.437E+00 0.147E+03 0.224E+01 0.407E+00 -.147E+03 -.261E+01 0.330E-01 0.150E+00 0.375E+00 0.403E-06 -.356E-04 -.189E-04
-.611E+00 0.921E+02 0.155E+01 0.534E+00 -.916E+02 -.148E+01 0.820E-01 -.505E+00 -.854E-01 -.147E-05 -.101E-04 -.157E-04
-.267E+00 0.144E+03 -.447E+01 0.250E+00 -.144E+03 0.463E+01 0.210E-01 0.490E+00 -.155E+00 0.201E-05 -.381E-04 0.244E-04
0.156E+00 0.843E+02 0.241E+01 -.167E+00 -.848E+02 -.188E+01 0.125E-01 0.440E+00 -.543E+00 0.246E-05 0.281E-04 -.376E-04
-.203E+01 -.325E+02 0.383E+02 0.202E+01 0.317E+02 -.391E+02 0.524E-02 0.802E+00 0.810E+00 -.263E-04 0.153E-03 0.830E-04
0.711E+01 -.514E+01 -.335E+02 -.692E+01 0.759E+01 0.345E+02 -.175E+00 -.244E+01 -.997E+00 0.242E-04 0.254E-03 -.276E-03
0.108E+01 0.339E+02 0.205E+00 -.923E+00 -.330E+02 -.737E+00 -.159E+00 -.929E+00 0.530E+00 -.149E-04 0.153E-03 0.410E-04
-.288E+01 0.217E+03 0.509E+02 0.290E+01 -.216E+03 -.524E+02 -.175E-01 -.134E+01 0.146E+01 -.655E-05 -.314E-03 0.209E-03
0.148E+01 0.281E+02 -.600E+01 -.155E+01 -.275E+02 0.613E+01 0.694E-01 -.607E+00 -.136E+00 0.518E-05 0.104E-03 -.137E-03
-.295E+01 0.215E+03 -.524E+02 0.297E+01 -.214E+03 0.540E+02 -.649E-02 -.104E+01 -.161E+01 0.221E-05 -.158E-03 0.103E-03
-.893E-01 0.146E+03 0.315E+01 0.790E-01 -.147E+03 -.361E+01 0.122E-01 0.548E+00 0.464E+00 -.104E-05 -.163E-03 0.941E-06
0.149E+00 0.903E+02 -.230E+01 -.101E+00 -.905E+02 0.202E+01 -.436E-01 0.132E+00 0.269E+00 -.166E-06 0.729E-04 0.144E-04
-.309E+00 0.146E+03 -.185E+01 0.274E+00 -.147E+03 0.236E+01 0.347E-01 0.499E+00 -.506E+00 -.168E-05 -.157E-03 -.385E-05
-.222E+00 0.935E+02 0.235E+00 0.259E+00 -.930E+02 -.198E+00 -.370E-01 -.491E+00 -.338E-01 -.365E-05 0.342E-04 0.299E-04
-.795E+01 0.128E+02 0.647E+02 0.784E+01 -.108E+02 -.650E+02 0.102E+00 -.198E+01 0.288E+00 0.580E-04 0.221E-03 0.820E-04
-.109E+02 -.398E+02 -.350E+02 0.105E+02 0.389E+02 0.364E+02 0.478E+00 0.913E+00 -.141E+01 0.822E-05 0.335E-03 0.123E-05
-.191E+00 0.363E+02 0.132E+01 0.119E+00 -.353E+02 -.236E+01 0.820E-01 -.104E+01 0.104E+01 0.722E-05 0.559E-04 0.662E-04
-.274E+01 0.214E+03 0.512E+02 0.273E+01 -.213E+03 -.527E+02 0.133E-01 -.108E+01 0.149E+01 -.532E-06 -.172E-03 -.110E-03
-.118E+01 0.312E+02 -.170E+01 0.132E+01 -.307E+02 0.238E+01 -.130E+00 -.524E+00 -.680E+00 -.681E-06 0.105E-03 0.323E-04
-.272E+01 0.215E+03 -.505E+02 0.273E+01 -.214E+03 0.519E+02 -.491E-02 -.124E+01 -.142E+01 -.668E-05 -.317E-03 -.193E-03
-.114E+00 0.147E+03 0.249E+01 0.886E-01 -.147E+03 -.282E+01 0.258E-01 0.178E+00 0.329E+00 -.552E-06 -.376E-04 -.225E-04
0.568E+00 0.919E+02 0.153E+01 -.495E+00 -.915E+02 -.146E+01 -.738E-01 -.410E+00 -.797E-01 0.738E-06 -.113E-04 -.155E-04
-.187E+00 0.145E+03 -.380E+01 0.163E+00 -.145E+03 0.407E+01 0.240E-01 0.388E+00 -.268E+00 -.197E-05 -.402E-04 0.255E-04
-.895E-01 0.868E+02 0.224E+01 0.123E+00 -.871E+02 -.174E+01 -.301E-01 0.377E+00 -.507E+00 -.182E-05 0.336E-04 -.368E-04
0.828E+01 -.255E+02 0.376E+02 -.855E+01 0.246E+02 -.383E+02 0.270E+00 0.905E+00 0.705E+00 0.313E-04 0.175E-03 0.518E-04
-.843E+01 0.473E+01 -.496E+02 0.833E+01 -.392E+01 0.511E+02 0.889E-01 -.792E+00 -.152E+01 -.341E-04 0.132E-03 -.178E-03
-.160E+00 0.380E+02 -.163E+01 0.137E+00 -.371E+02 0.995E+00 0.266E-01 -.939E+00 0.651E+00 0.129E-04 0.135E-03 0.414E-04
-.290E+01 0.217E+03 0.509E+02 0.291E+01 -.216E+03 -.524E+02 -.313E-02 -.134E+01 0.147E+01 0.402E-06 -.306E-03 0.198E-03
-.188E+01 0.327E+02 -.322E+01 0.183E+01 -.321E+02 0.341E+01 0.552E-01 -.596E+00 -.189E+00 -.566E-05 0.112E-03 -.134E-03
-.287E+01 0.215E+03 -.523E+02 0.287E+01 -.214E+03 0.538E+02 0.287E-02 -.110E+01 -.153E+01 -.831E-05 -.161E-03 0.106E-03
0.125E+02 -.377E+03 -.339E+02 -.154E+02 0.380E+03 0.311E+02 0.285E+01 -.253E+01 0.277E+01 -.833E-03 0.916E-03 -.113E-02
0.107E+02 -.159E+03 -.529E+01 -.149E+02 0.159E+03 0.269E+02 0.415E+01 -.136E+00 -.216E+02 0.287E-03 0.130E-02 0.464E-03
0.404E+01 -.440E+03 0.184E+01 0.181E+02 0.461E+03 0.440E+01 -.221E+02 -.210E+02 -.625E+01 0.521E-04 0.111E-03 0.155E-03
0.258E+02 0.630E+03 0.499E+02 -.495E+02 -.652E+03 -.564E+02 0.237E+02 0.211E+02 0.648E+01 -.148E-04 0.917E-04 -.258E-03
0.262E+02 0.631E+03 -.497E+02 -.500E+02 -.652E+03 0.562E+02 0.239E+02 0.210E+02 -.653E+01 -.280E-04 -.701E-03 -.274E-03
-.533E+01 -.429E+03 0.928E+01 0.272E+02 0.451E+03 -.155E+02 -.219E+02 -.218E+02 0.624E+01 0.246E-04 0.357E-03 0.923E-04
0.170E+02 -.401E+03 -.137E+03 -.163E+02 0.418E+03 0.158E+03 -.665E+00 -.166E+02 -.212E+02 0.233E-03 0.963E-03 -.589E-03
0.264E+02 0.630E+03 0.508E+02 -.503E+02 -.651E+03 -.572E+02 0.239E+02 0.209E+02 0.638E+01 -.311E-04 -.698E-03 0.302E-03
0.260E+02 0.623E+03 -.503E+02 -.498E+02 -.643E+03 0.560E+02 0.238E+02 0.202E+02 -.569E+01 -.127E-04 0.149E-03 0.217E-03
0.329E+02 -.286E+03 0.212E+02 -.528E+02 0.282E+03 0.530E+01 0.199E+02 0.385E+01 -.265E+02 -.154E-03 0.736E-03 0.227E-03
-.495E+02 -.441E+03 -.408E+01 0.718E+02 0.463E+03 0.928E+01 -.222E+02 -.212E+02 -.522E+01 -.298E-04 0.189E-03 0.241E-03
0.259E+02 0.630E+03 0.499E+02 -.496E+02 -.651E+03 -.563E+02 0.236E+02 0.212E+02 0.640E+01 -.459E-04 0.118E-03 -.258E-03
0.261E+02 0.629E+03 -.496E+02 -.499E+02 -.650E+03 0.561E+02 0.238E+02 0.209E+02 -.645E+01 -.534E-04 -.734E-03 -.276E-03
-.407E+02 -.452E+03 0.927E+01 0.620E+02 0.474E+03 -.159E+02 -.213E+02 -.220E+02 0.662E+01 -.620E-04 0.197E-03 0.112E-03
-.147E+02 -.219E+03 -.230E+02 0.147E+02 0.218E+03 0.539E+01 -.410E-01 0.737E+00 0.176E+02 -.336E-03 0.148E-02 -.795E-03
0.262E+02 0.630E+03 0.510E+02 -.500E+02 -.651E+03 -.573E+02 0.239E+02 0.209E+02 0.637E+01 -.588E-04 -.679E-03 0.306E-03
0.262E+02 0.626E+03 -.506E+02 -.500E+02 -.646E+03 0.565E+02 0.238E+02 0.206E+02 -.590E+01 -.512E-04 0.123E-03 0.217E-03
0.404E+02 -.880E+02 0.310E+02 -.455E+02 0.891E+02 -.354E+02 0.513E+01 -.108E+01 0.441E+01 0.684E-04 -.202E-04 0.789E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.804E+00 -.468E+01 -.221E-04 0.451E-04 -.328E-04
-.417E+02 0.111E+03 0.313E+02 0.470E+02 -.112E+03 -.360E+02 -.531E+01 0.873E+00 0.470E+01 -.683E-06 -.109E-03 -.134E-04
0.401E+02 -.859E+02 -.277E+02 -.451E+02 0.870E+02 0.320E+02 0.498E+01 -.108E+01 -.431E+01 -.320E-04 0.110E-04 0.555E-04
0.894E+01 -.987E+02 0.168E+02 -.878E+01 0.103E+03 -.226E+02 -.427E-01 -.400E+01 0.578E+01 0.715E-04 0.168E-03 -.858E-04
-.417E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.894E+00 -.469E+01 -.360E-04 -.103E-03 -.820E-05
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.347E+02 -.528E+01 0.923E+00 0.463E+01 -.198E-04 0.430E-04 0.275E-04
-.226E+02 -.127E+03 0.261E+02 0.271E+02 0.133E+03 -.266E+02 -.446E+01 -.646E+01 0.486E+00 -.925E-04 -.717E-05 0.629E-04
0.385E+02 -.846E+02 0.303E+02 -.437E+02 0.856E+02 -.346E+02 0.524E+01 -.999E+00 0.433E+01 0.822E-04 -.175E-05 0.967E-04
-.414E+02 0.111E+03 -.311E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.852E+00 -.469E+01 -.146E-04 0.378E-04 -.271E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.882E+00 0.470E+01 -.140E-04 -.109E-03 -.784E-05
0.325E+02 -.859E+02 -.314E+02 -.374E+02 0.870E+02 0.357E+02 0.484E+01 -.103E+01 -.435E+01 -.451E-04 -.717E-05 0.540E-04
-.416E+02 0.111E+03 -.310E+02 0.469E+02 -.112E+03 0.357E+02 -.530E+01 0.865E+00 -.470E+01 -.205E-04 -.109E-03 0.365E-05
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.527E+01 0.868E+00 0.465E+01 -.238E-04 0.424E-04 0.235E-04
0.321E+01 -.557E+02 0.876E+00 -.325E+01 0.495E+02 -.131E+01 -.920E-02 0.656E+01 0.441E+00 0.111E-04 -.473E-03 -.272E-04
0.272E+02 -.595E+03 -.583E+02 -.325E+02 0.609E+03 0.580E+02 0.526E+01 -.138E+02 0.272E+00 0.139E-03 0.411E-04 0.108E-03
-.209E+03 -.822E+03 -.501E+02 0.254E+03 0.837E+03 0.414E+02 -.445E+02 -.147E+02 0.875E+01 -.104E-02 0.806E-03 -.101E-02
0.126E+03 -.866E+03 0.336E+03 -.143E+03 0.884E+03 -.373E+03 0.173E+02 -.180E+02 0.373E+02 0.550E-03 0.224E-03 0.172E-02
0.412E+02 -.804E+03 -.322E+03 -.512E+02 0.818E+03 0.366E+03 0.991E+01 -.137E+02 -.442E+02 -.467E-03 0.439E-03 -.206E-02
0.189E+03 -.755E+03 -.323E+02 -.212E+03 0.765E+03 0.394E+02 0.225E+02 -.103E+02 -.710E+01 0.108E-02 0.118E-02 0.636E-03
0.115E+02 -.816E+03 -.238E+02 -.119E+02 0.861E+03 0.266E+02 0.391E+00 -.457E+02 -.287E+01 -.412E-04 -.119E-02 -.246E-04
-.240E+03 -.699E+03 0.231E+03 0.273E+03 0.702E+03 -.247E+03 -.328E+02 -.342E+01 0.151E+02 -.474E-03 0.955E-03 0.214E-02
-----------------------------------------------------------------------------------------------
-.759E+02 0.712E+02 0.363E+02 -.171E-12 -.114E-11 0.853E-13 0.760E+02 -.712E+02 -.362E+02 -.832E-03 0.691E-02 0.161E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51074 7.79856 0.67822 0.002929 0.004124 -0.000114
6.51538 9.75684 4.81594 -0.001212 0.005211 0.002579
0.76287 7.79112 2.08733 0.003183 0.002194 0.003075
0.76480 9.71475 3.44499 0.005760 0.006412 0.012478
6.59369 13.74375 4.76319 0.032521 0.012354 0.022306
0.79870 13.62365 3.30585 0.009695 -0.007978 -0.017052
6.50254 11.62284 0.71745 0.001937 0.008526 -0.007708
6.48225 5.82424 4.79295 0.000887 -0.000839 0.000994
0.76417 11.61791 2.08987 0.003243 -0.009219 -0.010509
0.73297 5.80450 3.39903 0.002558 -0.000784 0.003097
2.69700 16.69203 5.60642 -0.036541 0.039858 0.082546
6.51445 7.80526 6.12494 0.002239 0.000950 0.001828
6.51152 9.73909 10.17333 0.005534 0.001708 -0.012111
0.76591 7.84071 7.52774 0.004293 0.005484 -0.001986
0.77185 9.83379 8.80871 0.000762 0.006152 -0.012330
6.53049 13.61664 10.30763 0.002118 0.003718 0.002888
0.79243 13.76175 8.89420 0.011781 0.011551 -0.001202
6.52283 11.75901 6.07474 0.002978 0.010303 -0.003426
6.48283 5.80666 10.21503 0.003375 0.000298 -0.001198
0.77663 11.82395 7.48361 0.002790 -0.005702 -0.008217
0.73723 5.83690 8.83180 0.003907 0.005330 -0.002083
2.67855 7.79940 0.67909 0.001530 -0.003321 0.000096
2.68225 9.76051 4.81242 0.004700 -0.028481 -0.008135
4.59475 7.80310 2.08642 -0.000156 0.005855 0.004051
4.60119 9.72539 3.44991 -0.000457 0.010836 0.002946
2.70584 13.70642 4.71162 -0.005320 -0.030052 0.020497
4.66174 13.71497 3.36957 0.004724 0.007926 0.009985
2.70881 11.62003 0.74419 0.009903 -0.000529 0.003337
2.64795 5.81894 4.79125 0.000860 0.006714 -0.000455
4.61908 11.66898 2.15058 0.011423 0.010330 0.000571
4.56571 5.81676 3.40153 -0.000034 -0.002067 0.000727
2.67548 7.80390 6.11840 -0.000262 -0.001259 0.001078
2.68883 9.74488 10.18355 -0.000758 -0.005782 -0.006432
4.59284 7.81865 7.51638 -0.000392 0.005749 -0.002300
4.59788 9.79677 8.80318 0.002820 0.012496 -0.008459
2.71083 13.60214 10.33287 0.005674 -0.005635 0.018537
4.60371 13.71762 8.87483 -0.009389 0.022650 -0.005701
2.69318 11.75970 6.07218 0.002737 -0.028275 0.010277
2.65314 5.80657 10.21659 0.001674 -0.000968 -0.000320
4.60649 11.77866 7.48756 0.003540 0.001431 -0.000910
4.56718 5.82455 8.82802 0.000836 0.002141 -0.000363
4.50751 16.79124 8.07771 -0.005951 -0.026982 -0.021750
2.58523 14.99205 5.68363 -0.017064 0.043856 0.021282
0.86560 14.92997 2.25813 -0.000008 0.013482 -0.007171
2.56627 4.51321 5.85621 0.001351 0.009116 0.003471
0.64824 4.49423 2.33999 0.002929 0.000585 -0.001053
2.78972 14.92554 0.50810 -0.008103 0.002253 0.008461
0.84189 15.30817 8.45645 -0.016963 0.025185 -0.041320
2.56608 4.50225 0.44507 0.002675 -0.000919 0.002396
0.65109 4.55733 7.73651 0.002657 0.001553 -0.001223
6.70658 14.96405 5.84661 0.005906 -0.046468 -0.004521
4.72777 14.97656 2.27353 0.014172 -0.003181 -0.024225
6.39584 4.52095 5.86040 0.003173 -0.003054 0.000515
4.48302 4.50901 2.33922 0.002695 -0.003765 -0.000463
6.60037 14.94393 0.47989 -0.003513 0.013415 0.007470
4.55527 15.12499 8.06592 -0.049414 0.033768 0.005467
6.39772 4.50214 0.44319 0.002366 -0.001947 0.000834
4.48146 4.53783 7.74124 0.003888 -0.000605 -0.000401
0.09620 15.05130 1.61499 -0.004252 -0.000210 -0.004903
7.15561 4.43946 6.51325 -0.000165 -0.002093 -0.001072
1.40688 4.40386 1.68844 0.000386 0.000100 0.001717
2.02001 15.04835 1.15729 -0.004723 0.003750 0.001585
0.85195 15.85143 7.61228 0.112318 -0.004972 -0.034085
7.15648 4.40855 1.09429 0.000201 -0.000854 -0.001911
1.41404 4.45846 7.08942 0.000339 0.003294 0.002013
7.27999 15.76287 5.75658 -0.015783 0.014183 -0.005574
3.94469 15.08510 1.64484 0.005896 0.010074 -0.005410
3.32537 4.42538 6.50847 0.000700 0.005401 -0.002608
5.24166 4.41720 1.68775 -0.000437 -0.001806 0.000573
5.84158 15.06107 1.14568 -0.002394 -0.000121 0.005097
3.32470 4.41266 1.09688 0.000473 -0.000918 -0.001444
5.24258 4.44691 7.09079 0.000951 -0.001015 0.002790
3.35182 19.06834 7.08327 -0.052173 0.324867 0.003960
3.39379 17.44973 6.99907 -0.048870 -0.017203 0.027429
6.01007 17.24328 7.79389 -0.002783 0.069220 -0.013481
2.04123 17.29827 4.25550 -0.101344 0.047957 0.076340
4.18543 17.19981 9.58989 -0.018113 -0.007303 -0.008146
1.08014 16.76040 6.34488 -0.020902 -0.074031 0.028215
3.34703 20.05439 7.14781 0.004316 -0.237108 0.001149
4.23247 16.70442 4.90459 0.107169 -0.266914 -0.112883
-----------------------------------------------------------------------------------
total drift: 0.029823 -0.024882 0.080427
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9867637605 eV
energy without entropy= -445.9083163237 energy(sigma->0) = -445.96061461
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.924 0.057 1.706
2 0.723 0.930 0.062 1.714
3 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.719
5 0.705 0.918 0.172 1.795
6 0.714 0.920 0.153 1.787
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.892 0.458 1.947
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.775
17 0.709 0.906 0.185 1.800
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.691
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.929 0.061 1.713
24 0.725 0.924 0.057 1.705
25 0.723 0.934 0.063 1.720
26 0.706 0.927 0.184 1.818
27 0.714 0.905 0.153 1.772
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.769
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.148 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.719 0.906 0.154 1.778
37 0.707 0.903 0.176 1.786
38 0.727 0.920 0.056 1.703
39 0.706 0.917 0.149 1.773
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.629 0.950 0.480 2.060
43 1.244 2.954 0.006 4.203
44 1.247 2.938 0.009 4.195
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.937 0.009 4.194
48 1.241 2.954 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.947 0.009 4.199
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.965 0.005 4.208
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 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 0.135 0.006 0.000 0.141
63 0.132 0.006 0.000 0.139
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
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 0.134 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.129 0.007 0.000 0.136
74 1.009 2.075 0.006 3.090
75 1.475 3.749 0.006 5.229
76 1.473 3.751 0.005 5.230
77 1.474 3.749 0.006 5.229
78 1.471 3.740 0.003 5.215
79 1.471 3.738 0.006 5.216
80 1.476 3.731 0.004 5.211
--------------------------------------------------
tot 61.80 110.34 5.04 177.18
total amount of memory used by VASP MPI-rank0 810213. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9198. 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): 784.330
User time (sec): 782.526
System time (sec): 1.804
Elapsed time (sec): 784.425
Maximum memory used (kb): 1589276.
Average memory used (kb): N/A
Minor page faults: 165896
Major page faults: 0
Voluntary context switches: 8313