iterations/neb0_image01_iter29_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 14:41:34
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.193- 4 2.34 28 2.36 6 2.36 7 2.37
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.346 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.307 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.385 0.812- 14 2.36 33 2.36 13 2.36 20 2.37
16 0.849 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.098 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.356 0.539 0.433- 43 1.65 27 2.35 6 2.36 38 2.39
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.537 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.824- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.62 74 1.69
43 0.364 0.593 0.518- 11 1.62 26 1.65
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.112 0.596 0.742- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.62 37 1.65
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.016 0.622 0.740- 48 0.98
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.458 0.725 0.640- 74 1.03
74 0.470 0.684 0.633- 73 1.03 11 1.69 42 1.69
75 0.808 0.672 0.721- 42 1.62
76 0.392 0.680 0.387- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.141 0.671 0.538- 11 1.62
79 0.422 0.793 0.667- 80 1.62
80 0.578 0.796 0.566- 79 1.62
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)
0.847818290 0.306660110 0.063411170
0.848048600 0.385023610 0.444740700
0.097679010 0.306686570 0.193219190
0.097974050 0.382910590 0.318084610
0.853517410 0.540665990 0.434793810
0.103389740 0.537127520 0.308815300
0.849209710 0.457945080 0.065013010
0.844228480 0.228851550 0.441956650
0.099118760 0.458143580 0.193093690
0.094257420 0.228206090 0.314257040
0.345648590 0.657272770 0.521305820
0.847706820 0.307307920 0.564224920
0.849066090 0.383022290 0.938977580
0.097788950 0.307375060 0.693121430
0.098917650 0.385268220 0.812031760
0.849196530 0.536720590 0.948855380
0.098158450 0.540662420 0.822530530
0.849724170 0.463874910 0.562902680
0.844172250 0.228102800 0.942730290
0.098629770 0.464030360 0.693287800
0.094180530 0.228870610 0.815011240
0.347604520 0.306612230 0.063424170
0.348390580 0.384823340 0.444399640
0.597716720 0.306551130 0.193002780
0.598468630 0.382754280 0.317754410
0.355600790 0.539255660 0.433450770
0.605180900 0.536896770 0.307334690
0.348740430 0.457852330 0.065536820
0.344386450 0.228756950 0.441912890
0.599543120 0.457904550 0.192498450
0.594321050 0.228081340 0.314024390
0.347844980 0.307188690 0.564246740
0.348442540 0.383013770 0.939226800
0.597812610 0.307386530 0.693283400
0.598751940 0.385206530 0.812589480
0.347297930 0.536512210 0.949890870
0.596653970 0.539053240 0.824365000
0.349136280 0.463370080 0.563736610
0.344024500 0.228058130 0.942813310
0.599629690 0.463653420 0.692788870
0.594089710 0.228860680 0.815146600
0.604130080 0.658127420 0.740879730
0.364210280 0.593485380 0.517895200
0.111483840 0.589526530 0.212922220
0.333365440 0.177629780 0.541593950
0.083183280 0.176553980 0.216029480
0.360870140 0.588580640 0.046071480
0.112453940 0.596210140 0.742318010
0.333143110 0.176432010 0.041103700
0.083381270 0.177863270 0.714982000
0.842602130 0.595788690 0.517247520
0.613631480 0.588768230 0.210389310
0.833337260 0.177784160 0.541801240
0.583371320 0.176395420 0.215895050
0.862049560 0.589129180 0.044433220
0.591292560 0.594122880 0.742680870
0.833393680 0.176499320 0.041087200
0.583305470 0.177887470 0.715034700
0.011707300 0.593076980 0.152574870
0.932620180 0.174520010 0.601991610
0.182205800 0.173089050 0.155863060
0.261235200 0.593133670 0.106050230
0.016359360 0.621648260 0.739684230
0.932295720 0.173151740 0.101416750
0.182711890 0.174531680 0.654882930
0.939891590 0.620837580 0.518539970
0.512447230 0.592820690 0.151276240
0.432562240 0.174358630 0.601828870
0.682293170 0.172986580 0.155617250
0.762038060 0.593141030 0.104664730
0.432186820 0.173003650 0.101275290
0.682653720 0.174610700 0.654911190
0.458301650 0.724913760 0.640113180
0.470151040 0.684390870 0.633236840
0.808410630 0.672225750 0.721350530
0.391689560 0.680017340 0.387176830
0.561839860 0.681116680 0.875031170
0.140768340 0.670697200 0.537702470
0.422382700 0.793342940 0.667135990
0.578017190 0.795514510 0.565770960
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)
0.84781829 0.30666011 0.06341117
0.84804860 0.38502361 0.44474070
0.09767901 0.30668657 0.19321919
0.09797405 0.38291059 0.31808461
0.85351741 0.54066599 0.43479381
0.10338974 0.53712752 0.30881530
0.84920971 0.45794508 0.06501301
0.84422848 0.22885155 0.44195665
0.09911876 0.45814358 0.19309369
0.09425742 0.22820609 0.31425704
0.34564859 0.65727277 0.52130582
0.84770682 0.30730792 0.56422492
0.84906609 0.38302229 0.93897758
0.09778895 0.30737506 0.69312143
0.09891765 0.38526822 0.81203176
0.84919653 0.53672059 0.94885538
0.09815845 0.54066242 0.82253053
0.84972417 0.46387491 0.56290268
0.84417225 0.22810280 0.94273029
0.09862977 0.46403036 0.69328780
0.09418053 0.22887061 0.81501124
0.34760452 0.30661223 0.06342417
0.34839058 0.38482334 0.44439964
0.59771672 0.30655113 0.19300278
0.59846863 0.38275428 0.31775441
0.35560079 0.53925566 0.43345077
0.60518090 0.53689677 0.30733469
0.34874043 0.45785233 0.06553682
0.34438645 0.22875695 0.44191289
0.59954312 0.45790455 0.19249845
0.59432105 0.22808134 0.31402439
0.34784498 0.30718869 0.56424674
0.34844254 0.38301377 0.93922680
0.59781261 0.30738653 0.69328340
0.59875194 0.38520653 0.81258948
0.34729793 0.53651221 0.94989087
0.59665397 0.53905324 0.82436500
0.34913628 0.46337008 0.56373661
0.34402450 0.22805813 0.94281331
0.59962969 0.46365342 0.69278887
0.59408971 0.22886068 0.81514660
0.60413008 0.65812742 0.74087973
0.36421028 0.59348538 0.51789520
0.11148384 0.58952653 0.21292222
0.33336544 0.17762978 0.54159395
0.08318328 0.17655398 0.21602948
0.36087014 0.58858064 0.04607148
0.11245394 0.59621014 0.74231801
0.33314311 0.17643201 0.04110370
0.08338127 0.17786327 0.71498200
0.84260213 0.59578869 0.51724752
0.61363148 0.58876823 0.21038931
0.83333726 0.17778416 0.54180124
0.58337132 0.17639542 0.21589505
0.86204956 0.58912918 0.04443322
0.59129256 0.59412288 0.74268087
0.83339368 0.17649932 0.04108720
0.58330547 0.17788747 0.71503470
0.01170730 0.59307698 0.15257487
0.93262018 0.17452001 0.60199161
0.18220580 0.17308905 0.15586306
0.26123520 0.59313367 0.10605023
0.01635936 0.62164826 0.73968423
0.93229572 0.17315174 0.10141675
0.18271189 0.17453168 0.65488293
0.93989159 0.62083758 0.51853997
0.51244723 0.59282069 0.15127624
0.43256224 0.17435863 0.60182887
0.68229317 0.17298658 0.15561725
0.76203806 0.59314103 0.10466473
0.43218682 0.17300365 0.10127529
0.68265372 0.17461070 0.65491119
0.45830165 0.72491376 0.64011318
0.47015104 0.68439087 0.63323684
0.80841063 0.67222575 0.72135053
0.39168956 0.68001734 0.38717683
0.56183986 0.68111668 0.87503117
0.14076834 0.67069720 0.53770247
0.42238270 0.79334294 0.66713599
0.57801719 0.79551451 0.56577096
position of ions in cartesian coordinates (Angst):
6.49691634 7.76653528 0.68720334
6.49868123 9.75118495 4.81977060
0.74852402 7.76720541 2.09396660
0.75078494 9.69767018 3.44716562
6.54058926 13.69301500 4.71197357
0.79228592 13.60339900 3.34671170
6.50757893 11.59800869 0.70456289
6.46940727 5.79594013 4.78959912
0.75955697 11.60303594 2.09260652
0.72230404 5.77959308 3.40568525
2.64873971 16.64622163 5.64952671
6.49606213 7.78294184 6.11465216
6.50647835 9.70049912 10.17594417
0.74936650 7.78464224 7.51153715
0.75801584 9.75737999 8.80019931
6.50747793 13.59309301 10.28299246
0.75219802 13.69292458 8.91397721
6.51152129 11.74818875 6.10032270
6.46897637 5.77697713 10.21661326
0.75580979 11.75212570 7.51334014
0.72171482 5.79642284 8.83248871
2.66372820 7.76532266 0.68734422
2.66975185 9.74611287 4.81607444
4.58036300 7.76377523 2.09162131
4.58612496 9.69371145 3.44358716
2.72500441 13.65729670 4.69741869
4.63756175 13.59755498 3.33066594
2.67243279 11.59565968 0.71023956
2.63906780 5.79354427 4.78912489
4.59435888 11.59698221 2.08615575
4.55434164 5.77643363 3.40316396
2.66557087 7.77992220 6.11488863
2.67015003 9.70028334 10.17864503
4.58109781 7.78493274 7.51329246
4.58829599 9.75581762 8.80624347
2.66137877 13.58781553 10.29421433
4.57221904 13.65217017 8.93385784
2.67546623 11.73540332 6.10936021
2.63629415 5.77584581 10.21751297
4.59502228 11.74257925 7.50793311
4.55256886 5.79617135 8.83395564
4.62950922 16.66786666 8.02910626
2.79097980 15.03072943 5.61256494
0.85431181 14.93046680 2.30749346
2.55461270 4.49868733 5.86939445
0.63744179 4.47144141 2.34116764
2.76538397 14.90651100 0.49928861
0.86174579 15.09973725 8.04469328
2.55290897 4.46835237 0.44545148
0.63895901 4.50460075 7.74844583
6.45694438 15.08906352 5.60554586
4.70231939 14.91126195 2.28004365
6.38594676 4.50259719 5.87164091
4.47043276 4.46742569 2.33971079
6.60597198 14.92040344 0.48153436
4.53113402 15.04687488 8.04862569
6.38637911 4.47005708 0.44527267
4.46992815 4.50521364 7.74901695
0.08971421 15.02038621 1.65349354
7.14676170 4.41992868 6.52393960
1.39626127 4.38368790 1.68912851
2.00187146 15.02182195 1.14929392
0.12536341 15.74398816 8.01615032
7.14427533 4.38527560 1.09907969
1.40013948 4.42022423 7.09713658
7.20248324 15.72345672 5.61955248
3.92693437 15.01389536 1.63941994
3.31476770 4.41584154 6.52217594
5.22848079 4.38109272 1.68646460
5.83957386 15.02200835 1.13427889
3.31189082 4.38152504 1.09754665
5.23124372 4.42222551 7.09744284
3.51201137 18.35931087 6.93707296
3.60281443 17.33302005 6.86255228
6.19493150 17.02492379 7.81746324
3.00155627 17.22225516 4.19593597
4.30543503 17.25009726 9.48294030
1.07872187 16.98621143 5.82722147
3.23676087 20.09236197 7.22992618
4.42940353 20.14735958 6.13140699
--------------------------------------------------------------------------------------------------------
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 810239. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9224. 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 2364
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) : 0.2088228E+04 (-0.1160609E+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 = 21713.33067548
-Hartree energ DENC = -35897.42581014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68100354
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00285468
eigenvalues EBANDS = -537.44850135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.22757510 eV
energy without entropy = 2088.22472042 energy(sigma->0) = 2088.22662354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229422E+04 (-0.2141927E+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 = 21713.33067548
-Hartree energ DENC = -35897.42581014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68100354
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00661047
eigenvalues EBANDS = -2766.87447119
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.19463896 eV
energy without entropy = -141.20124942 energy(sigma->0) = -141.19684244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3207010E+03 (-0.3171351E+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 = 21713.33067548
-Hartree energ DENC = -35897.42581014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68100354
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00056194
eigenvalues EBANDS = -3087.56833167
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.89567184 eV
energy without entropy = -461.89510990 energy(sigma->0) = -461.89548453
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1346082E+02 (-0.1323574E+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 = 21713.33067548
-Hartree energ DENC = -35897.42581014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68100354
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00420470
eigenvalues EBANDS = -3101.02550860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.35649153 eV
energy without entropy = -475.35228683 energy(sigma->0) = -475.35508996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.4832838E+00 (-0.4829504E+00)
number of electron 325.9999937 magnetization
augmentation part 12.3787655 magnetization
Broyden mixing:
rms(total) = 0.43506E+01 rms(broyden)= 0.43475E+01
rms(prec ) = 0.45600E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -35897.42581014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.68100354
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00589609
eigenvalues EBANDS = -3101.50710101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.83977533 eV
energy without entropy = -475.83387924 energy(sigma->0) = -475.83780996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1700074E+02 (-0.2416167E+02)
number of electron 325.9999907 magnetization
augmentation part 7.8904731 magnetization
Broyden mixing:
rms(total) = 0.41040E+01 rms(broyden)= 0.41020E+01
rms(prec ) = 0.44957E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5412
0.5412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36281.08981443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.15928576
PAW double counting = 19952.20169682 -19283.89266034
entropy T*S EENTRO = 0.05290259
eigenvalues EBANDS = -2721.48299784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.83903775 eV
energy without entropy = -458.89194035 energy(sigma->0) = -458.85667195
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.8968513E+01 (-0.4149257E+01)
number of electron 325.9999956 magnetization
augmentation part 9.4028383 magnetization
Broyden mixing:
rms(total) = 0.19795E+01 rms(broyden)= 0.19771E+01
rms(prec ) = 0.20765E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7732
1.1536 0.3928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36322.40673255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.53181393
PAW double counting = 23601.42868756 -22931.04163891
entropy T*S EENTRO = -0.02982351
eigenvalues EBANDS = -2671.56538107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.87052485 eV
energy without entropy = -449.84070134 energy(sigma->0) = -449.86058368
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4457433E+01 (-0.8425825E+00)
number of electron 325.9999953 magnetization
augmentation part 9.5190753 magnetization
Broyden mixing:
rms(total) = 0.11386E+01 rms(broyden)= 0.11384E+01
rms(prec ) = 0.12392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1231
0.4311 0.9322 2.0060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36365.37567100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.06105324
PAW double counting = 29023.09230275 -28353.43976758
entropy T*S EENTRO = -0.00992746
eigenvalues EBANDS = -2627.95363192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.41309227 eV
energy without entropy = -445.40316481 energy(sigma->0) = -445.40978312
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.1210189E+01 (-0.2611278E+01)
number of electron 325.9999908 magnetization
augmentation part 8.8923402 magnetization
Broyden mixing:
rms(total) = 0.10019E+01 rms(broyden)= 0.99405E+00
rms(prec ) = 0.10418E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9190
2.0101 0.9622 0.4027 0.3010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36401.01777780
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.53768932
PAW double counting = 34720.33621183 -34051.79460760
entropy T*S EENTRO = 0.02705657
eigenvalues EBANDS = -2598.92440333
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.62328133 eV
energy without entropy = -446.65033790 energy(sigma->0) = -446.63230018
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5285471E+00 (-0.1533888E+00)
number of electron 325.9999910 magnetization
augmentation part 8.8551713 magnetization
Broyden mixing:
rms(total) = 0.90459E+00 rms(broyden)= 0.90433E+00
rms(prec ) = 0.95234E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9678
1.7741 0.9736 0.4400 0.8256 0.8256
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36401.19746971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67217518
PAW double counting = 34854.75990460 -34186.02236658
entropy T*S EENTRO = 0.02902711
eigenvalues EBANDS = -2598.54855448
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09473421 eV
energy without entropy = -446.12376131 energy(sigma->0) = -446.10440991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.1172270E+01 (-0.1762076E+00)
number of electron 325.9999914 magnetization
augmentation part 8.9647974 magnetization
Broyden mixing:
rms(total) = 0.58138E+00 rms(broyden)= 0.58109E+00
rms(prec ) = 0.61956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0898
1.6823 1.6823 1.3025 0.8864 0.4489 0.5362
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36395.28022702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80721010
PAW double counting = 33973.22769576 -33303.74905032
entropy T*S EENTRO = 0.00326907
eigenvalues EBANDS = -2603.14391178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.92246450 eV
energy without entropy = -444.92573357 energy(sigma->0) = -444.92355419
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1484624E+00 (-0.6005582E+00)
number of electron 325.9999963 magnetization
augmentation part 9.6888170 magnetization
Broyden mixing:
rms(total) = 0.12296E+01 rms(broyden)= 0.12194E+01
rms(prec ) = 0.13452E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9947
2.3452 1.0872 1.0872 0.8312 0.8312 0.4241 0.3565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36404.72173703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79981141
PAW double counting = 33844.05800254 -33174.10813099
entropy T*S EENTRO = -0.01641648
eigenvalues EBANDS = -2593.99808125
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.77400212 eV
energy without entropy = -444.75758563 energy(sigma->0) = -444.76852996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) : 0.2427047E+00 (-0.1065565E+01)
number of electron 325.9999915 magnetization
augmentation part 9.0102639 magnetization
Broyden mixing:
rms(total) = 0.37912E+00 rms(broyden)= 0.35624E+00
rms(prec ) = 0.39565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9203
2.3731 1.1373 1.1373 0.7500 0.7500 0.4623 0.5067 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36405.72948863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.96277373
PAW double counting = 34674.82334269 -34005.18221009
entropy T*S EENTRO = 0.00391143
eigenvalues EBANDS = -2593.62217625
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53129743 eV
energy without entropy = -444.53520886 energy(sigma->0) = -444.53260124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1283947E-02 (-0.1279474E-01)
number of electron 325.9999915 magnetization
augmentation part 8.9901943 magnetization
Broyden mixing:
rms(total) = 0.34843E+00 rms(broyden)= 0.34738E+00
rms(prec ) = 0.38823E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9364
2.3306 1.1755 1.1755 0.7819 0.7819 0.7104 0.7104 0.4186 0.3429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36408.35957008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91390454
PAW double counting = 34681.19595869 -34011.54307838
entropy T*S EENTRO = 0.02045224
eigenvalues EBANDS = -2590.97279807
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53258138 eV
energy without entropy = -444.55303362 energy(sigma->0) = -444.53939879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.1423094E+00 (-0.2332879E-02)
number of electron 325.9999921 magnetization
augmentation part 9.0844159 magnetization
Broyden mixing:
rms(total) = 0.14677E+00 rms(broyden)= 0.14603E+00
rms(prec ) = 0.16446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0348
2.3811 1.6414 1.6414 0.9182 0.9182 0.7518 0.7518 0.5883 0.4271 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36412.54765898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.91005282
PAW double counting = 34658.09070908 -33988.40057862
entropy T*S EENTRO = -0.02662696
eigenvalues EBANDS = -2586.62871899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39027196 eV
energy without entropy = -444.36364500 energy(sigma->0) = -444.38139630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.1922935E-02 (-0.1559337E-02)
number of electron 325.9999924 magnetization
augmentation part 9.1308158 magnetization
Broyden mixing:
rms(total) = 0.64921E-01 rms(broyden)= 0.63670E-01
rms(prec ) = 0.70354E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0841
2.5671 1.8203 1.8203 1.0111 1.0111 0.7523 0.7523 0.7173 0.7173 0.4266
0.3293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36417.64158470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.01954078
PAW double counting = 34743.28278739 -34073.62440390
entropy T*S EENTRO = -0.02746555
eigenvalues EBANDS = -2581.61361859
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39219489 eV
energy without entropy = -444.36472934 energy(sigma->0) = -444.38303971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1358411E-01 (-0.5088118E-02)
number of electron 325.9999927 magnetization
augmentation part 9.1626760 magnetization
Broyden mixing:
rms(total) = 0.46565E-01 rms(broyden)= 0.44960E-01
rms(prec ) = 0.48821E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1180
2.4827 2.2469 1.5636 1.5636 0.9629 0.9629 0.7932 0.7932 0.6456 0.6456
0.4266 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36423.97272688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.18969327
PAW double counting = 34846.01420216 -34176.39463749
entropy T*S EENTRO = -0.01881993
eigenvalues EBANDS = -2575.43603981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40577900 eV
energy without entropy = -444.38695907 energy(sigma->0) = -444.39950569
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.6579246E-02 (-0.3501629E-03)
number of electron 325.9999927 magnetization
augmentation part 9.1602439 magnetization
Broyden mixing:
rms(total) = 0.37036E-01 rms(broyden)= 0.36975E-01
rms(prec ) = 0.40819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0789
2.6007 1.9354 1.5479 1.5479 1.0488 1.0488 0.8016 0.8016 0.6432 0.6432
0.6505 0.4266 0.3294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36425.79506984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21535246
PAW double counting = 34855.10400797 -34185.49263581
entropy T*S EENTRO = -0.01882830
eigenvalues EBANDS = -2573.63773440
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41235825 eV
energy without entropy = -444.39352994 energy(sigma->0) = -444.40608214
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.5985548E-03 (-0.1138662E-03)
number of electron 325.9999926 magnetization
augmentation part 9.1515393 magnetization
Broyden mixing:
rms(total) = 0.15299E-01 rms(broyden)= 0.15221E-01
rms(prec ) = 0.17082E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1316
2.5864 1.9019 1.9019 1.1800 1.1800 1.2150 1.2150 1.0153 0.7724 0.7724
0.6727 0.6727 0.4266 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36426.56932715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24517582
PAW double counting = 34871.00761512 -34201.40788868
entropy T*S EENTRO = -0.01959304
eigenvalues EBANDS = -2572.88029145
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41175969 eV
energy without entropy = -444.39216665 energy(sigma->0) = -444.40522868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.1199806E-02 (-0.3724049E-04)
number of electron 325.9999926 magnetization
augmentation part 9.1488826 magnetization
Broyden mixing:
rms(total) = 0.10292E-01 rms(broyden)= 0.10274E-01
rms(prec ) = 0.11827E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
2.5627 2.5627 1.6562 1.6562 1.3924 1.3924 0.9112 0.9112 0.7881 0.7881
0.8232 0.6718 0.6718 0.4266 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36427.62333492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26703753
PAW double counting = 34876.56276559 -34206.96541671
entropy T*S EENTRO = -0.01983434
eigenvalues EBANDS = -2571.84672633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41295950 eV
energy without entropy = -444.39312515 energy(sigma->0) = -444.40634805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.9812379E-03 (-0.1164412E-04)
number of electron 325.9999926 magnetization
augmentation part 9.1488480 magnetization
Broyden mixing:
rms(total) = 0.10374E-01 rms(broyden)= 0.10372E-01
rms(prec ) = 0.11675E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1956
2.9306 2.3265 1.8965 1.8965 1.2803 1.2803 0.9745 0.9745 1.1104 0.7765
0.7765 0.7934 0.6787 0.6787 0.4266 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36428.43815206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27577311
PAW double counting = 34870.45553849 -34200.85785283
entropy T*S EENTRO = -0.01986185
eigenvalues EBANDS = -2571.04193528
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41394073 eV
energy without entropy = -444.39407889 energy(sigma->0) = -444.40732012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.5068384E-03 (-0.1455053E-04)
number of electron 325.9999926 magnetization
augmentation part 9.1460079 magnetization
Broyden mixing:
rms(total) = 0.34125E-02 rms(broyden)= 0.33185E-02
rms(prec ) = 0.38268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1777
2.8968 2.1924 1.9249 1.9249 1.2154 1.2154 1.0783 1.0783 1.1842 0.7803
0.7803 0.8148 0.8148 0.6817 0.6817 0.4266 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36428.90718255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28148354
PAW double counting = 34869.18818261 -34199.59287435
entropy T*S EENTRO = -0.02046277
eigenvalues EBANDS = -2570.57614373
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41444757 eV
energy without entropy = -444.39398480 energy(sigma->0) = -444.40762665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4874474E-03 (-0.1046911E-04)
number of electron 325.9999926 magnetization
augmentation part 9.1435892 magnetization
Broyden mixing:
rms(total) = 0.32586E-02 rms(broyden)= 0.31867E-02
rms(prec ) = 0.36361E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2272
2.8254 2.3282 2.3282 1.5904 1.5904 1.4278 1.4278 1.0164 1.0164 1.0241
1.0241 0.7794 0.7794 0.8187 0.6788 0.6788 0.4266 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36429.24114212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28521671
PAW double counting = 34871.95335592 -34202.36054721
entropy T*S EENTRO = -0.02094152
eigenvalues EBANDS = -2570.24342648
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41493502 eV
energy without entropy = -444.39399350 energy(sigma->0) = -444.40795451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1472
total energy-change (2. order) :-0.5146481E-03 (-0.3374646E-05)
number of electron 325.9999926 magnetization
augmentation part 9.1430256 magnetization
Broyden mixing:
rms(total) = 0.38820E-02 rms(broyden)= 0.38762E-02
rms(prec ) = 0.42911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3303
4.2572 2.7967 2.2837 1.9251 1.9251 1.2383 1.2383 1.0452 1.0452 1.1280
0.7795 0.7795 0.9229 0.9229 0.8738 0.6788 0.6788 0.4266 0.3295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36429.81711877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28988159
PAW double counting = 34874.46046063 -34204.86822314
entropy T*S EENTRO = -0.02102408
eigenvalues EBANDS = -2569.67197559
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41544967 eV
energy without entropy = -444.39442559 energy(sigma->0) = -444.40844164
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.2988907E-03 (-0.5006817E-05)
number of electron 325.9999926 magnetization
augmentation part 9.1439697 magnetization
Broyden mixing:
rms(total) = 0.14353E-02 rms(broyden)= 0.14188E-02
rms(prec ) = 0.15242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3750
5.2924 2.6292 1.9899 1.9899 1.7330 1.2942 1.2942 1.3490 1.3490 1.0593
1.0593 1.1600 0.3295 0.4266 0.7791 0.7791 0.6797 0.6797 0.8132 0.8132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36430.33150432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29288054
PAW double counting = 34874.88380162 -34205.29111695
entropy T*S EENTRO = -0.02079815
eigenvalues EBANDS = -2569.16156098
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41574856 eV
energy without entropy = -444.39495041 energy(sigma->0) = -444.40881584
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.5828599E-04 (-0.9734987E-06)
number of electron 325.9999926 magnetization
augmentation part 9.1446840 magnetization
Broyden mixing:
rms(total) = 0.63089E-03 rms(broyden)= 0.61495E-03
rms(prec ) = 0.66085E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
5.3554 2.7427 2.0441 2.0441 1.9415 1.5874 1.5874 1.1667 1.1667 1.0702
1.0702 0.3295 0.4266 0.7790 0.7790 0.6794 0.6794 0.9457 0.9457 0.9363
0.8846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36430.41971939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29138603
PAW double counting = 34872.44957548 -34202.85592917
entropy T*S EENTRO = -0.02071070
eigenvalues EBANDS = -2569.07295878
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41580685 eV
energy without entropy = -444.39509615 energy(sigma->0) = -444.40890328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.2851378E-04 (-0.2461905E-06)
number of electron 325.9999926 magnetization
augmentation part 9.1449673 magnetization
Broyden mixing:
rms(total) = 0.62596E-03 rms(broyden)= 0.62228E-03
rms(prec ) = 0.70238E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4262
5.9015 2.5615 2.0554 2.0554 2.0399 2.0399 1.4485 1.4485 1.1798 1.1798
1.0576 1.0576 0.3295 0.4266 0.7792 0.7792 1.0137 1.0137 0.6794 0.6794
0.8251 0.8251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36430.44978783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29062445
PAW double counting = 34871.44520695 -34201.85073465
entropy T*S EENTRO = -0.02068191
eigenvalues EBANDS = -2569.04301205
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41583536 eV
energy without entropy = -444.39515345 energy(sigma->0) = -444.40894139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.1976484E-04 (-0.5459877E-06)
number of electron 325.9999926 magnetization
augmentation part 9.1449463 magnetization
Broyden mixing:
rms(total) = 0.47710E-03 rms(broyden)= 0.47680E-03
rms(prec ) = 0.52826E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4531
6.3892 2.6995 2.6995 2.2047 1.9556 1.9556 1.4388 1.4388 1.1274 1.1274
1.0631 1.0631 0.3295 0.4266 0.7794 0.7794 1.0810 0.9423 0.9423 0.6794
0.6794 0.8094 0.8094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36430.49578810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29121764
PAW double counting = 34871.49144442 -34201.89646624
entropy T*S EENTRO = -0.02069256
eigenvalues EBANDS = -2568.99811997
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41585512 eV
energy without entropy = -444.39516257 energy(sigma->0) = -444.40895761
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1196442E-04 (-0.1000371E-06)
number of electron 325.9999926 magnetization
augmentation part 9.1447994 magnetization
Broyden mixing:
rms(total) = 0.22068E-03 rms(broyden)= 0.21848E-03
rms(prec ) = 0.24130E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4817
6.9156 2.8001 2.8001 1.8692 1.8692 2.0057 2.0057 1.3747 1.3747 1.1168
1.1168 1.0260 1.0260 0.3295 0.4266 0.7792 0.7792 1.0456 1.0456 0.6794
0.6794 0.8634 0.8164 0.8164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36430.50238855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29082749
PAW double counting = 34871.42425151 -34201.82929947
entropy T*S EENTRO = -0.02071803
eigenvalues EBANDS = -2568.99108973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41586709 eV
energy without entropy = -444.39514906 energy(sigma->0) = -444.40896108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 960
total energy-change (2. order) :-0.9054849E-05 (-0.8988369E-07)
number of electron 325.9999926 magnetization
augmentation part 9.1447994 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21713.33067548
-Hartree energ DENC = -36430.51679237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29080644
PAW double counting = 34871.47902003 -34201.88421171
entropy T*S EENTRO = -0.02072940
eigenvalues EBANDS = -2568.97651882
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41587614 eV
energy without entropy = -444.39514675 energy(sigma->0) = -444.40896634
--------------------------------------------------------------------------------------------------------
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 -89.5751 2 -89.6261 3 -89.5767 4 -89.5906 5 -89.7173
6 -89.7413 7 -89.4568 8 -89.9217 9 -89.4626 10 -89.9138
11 -90.5662 12 -89.5514 13 -89.5912 14 -89.5528 15 -89.6297
16 -89.7184 17 -89.7194 18 -89.5635 19 -89.9122 20 -89.5656
21 -89.9215 22 -89.5740 23 -89.6348 24 -89.5745 25 -89.5880
26 -89.8747 27 -89.6915 28 -89.4341 29 -89.9238 30 -89.4387
31 -89.9139 32 -89.5548 33 -89.5896 34 -89.5561 35 -89.6378
36 -89.6749 37 -89.8594 38 -89.5950 39 -89.9126 40 -89.5952
41 -89.9222 42 -90.5546 43 -76.6070 44 -76.5778 45 -76.7154
46 -76.7199 47 -76.5080 48 -76.3388 49 -76.7198 50 -76.7166
51 -76.3120 52 -76.5229 53 -76.7134 54 -76.7172 55 -76.5411
56 -76.5741 57 -76.7185 58 -76.7144 59 -39.7900 60 -40.0205
61 -40.0536 62 -39.7341 63 -40.2309 64 -40.0500 65 -40.0257
66 -40.2052 67 -39.7020 68 -40.0254 69 -40.0502 70 -39.7075
71 -40.0529 72 -40.0214 73 -38.7237 74 -68.4638 75 -80.9039
76 -80.5478 77 -80.5990 78 -81.0095 79 -80.0118 80 -79.7778
E-fermi : -0.5299 XC(G=0): -5.5683 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2714 2.00000
2 -25.1945 2.00000
3 -24.6147 2.00000
4 -24.5965 2.00000
5 -24.2240 2.00000
6 -21.4560 2.00000
7 -21.4128 2.00000
8 -21.3419 2.00000
9 -20.9393 2.00000
10 -20.9235 2.00000
11 -20.9233 2.00000
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14 -20.7729 2.00000
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16 -20.7402 2.00000
17 -20.6347 2.00000
18 -20.6196 2.00000
19 -20.5582 2.00000
20 -20.4825 2.00000
21 -20.4216 2.00000
22 -20.1975 2.00000
23 -16.5255 2.00000
24 -12.1026 2.00000
25 -11.4366 2.00000
26 -11.1151 2.00000
27 -11.0266 2.00000
28 -10.7390 2.00000
29 -10.7212 2.00000
30 -10.4779 2.00000
31 -10.4193 2.00000
32 -10.2261 2.00000
33 -10.1894 2.00000
34 -10.0820 2.00000
35 -10.0649 2.00000
36 -9.9775 2.00000
37 -9.9735 2.00000
38 -9.8333 2.00000
39 -9.7955 2.00000
40 -9.7813 2.00000
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51 -8.6169 2.00000
52 -8.4851 2.00000
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55 -8.1446 2.00000
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62 -7.4345 2.00000
63 -7.3700 2.00000
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66 -7.0660 2.00000
67 -6.9851 2.00000
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69 -6.8721 2.00000
70 -6.7816 2.00000
71 -6.7229 2.00000
72 -6.6617 2.00000
73 -6.6192 2.00000
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75 -6.5745 2.00000
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77 -6.4383 2.00000
78 -6.3387 2.00000
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80 -6.0908 2.00000
81 -6.0311 2.00000
82 -5.9307 2.00000
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84 -5.7702 2.00000
85 -5.6142 2.00000
86 -5.5748 2.00000
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91 -5.3156 2.00000
92 -5.2281 2.00000
93 -5.2105 2.00000
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95 -5.0425 2.00000
96 -4.9168 2.00000
97 -4.9061 2.00000
98 -4.8208 2.00000
99 -4.7650 2.00000
100 -4.7430 2.00000
101 -4.7422 2.00000
102 -4.7282 2.00000
103 -4.5823 2.00000
104 -4.5533 2.00000
105 -4.5011 2.00000
106 -4.4535 2.00000
107 -4.4375 2.00000
108 -4.4106 2.00000
109 -4.4066 2.00000
110 -4.3740 2.00000
111 -4.3460 2.00000
112 -4.3247 2.00000
113 -4.3086 2.00000
114 -4.2664 2.00000
115 -4.2243 2.00000
116 -4.1830 2.00000
117 -4.1552 2.00000
118 -4.1472 2.00000
119 -4.0954 2.00000
120 -3.9685 2.00000
121 -3.9321 2.00000
122 -3.9107 2.00000
123 -3.8386 2.00000
124 -3.8363 2.00000
125 -3.7586 2.00000
126 -3.5343 2.00000
127 -3.4837 2.00000
128 -3.4640 2.00000
129 -3.4554 2.00000
130 -3.3689 2.00000
131 -3.3058 2.00000
132 -3.2748 2.00000
133 -3.2220 2.00000
134 -3.2071 2.00000
135 -3.1932 2.00000
136 -2.9372 2.00000
137 -2.8989 2.00000
138 -2.5614 2.00000
139 -2.4164 2.00000
140 -2.3894 2.00000
141 -2.3243 2.00000
142 -2.3059 2.00000
143 -2.2073 2.00000
144 -2.1813 2.00000
145 -2.0831 2.00000
146 -2.0744 2.00000
147 -2.0592 2.00000
148 -2.0336 2.00000
149 -1.9931 2.00000
150 -1.9837 2.00000
151 -1.9602 2.00000
152 -1.9077 2.00000
153 -1.8541 2.00000
154 -1.8307 2.00000
155 -1.7022 2.00000
156 -1.6865 2.00000
157 -1.5454 2.00000
158 -1.5320 2.00000
159 -1.4060 2.00000
160 -1.1925 2.00003
161 -0.9996 2.00444
162 -0.7343 2.05454
163 -0.4550 0.41265
164 -0.4157 0.18716
165 0.5626 -0.00000
166 0.8860 -0.00000
167 0.8913 -0.00000
168 0.9530 -0.00000
169 0.9592 -0.00000
170 0.9645 -0.00000
171 1.1356 -0.00000
172 1.1629 -0.00000
173 1.1889 -0.00000
174 1.2512 -0.00000
175 1.2987 -0.00000
176 1.4619 -0.00000
177 1.4769 -0.00000
178 1.6268 -0.00000
179 1.7780 -0.00000
180 1.8173 -0.00000
181 1.9460 -0.00000
182 1.9495 -0.00000
183 2.3193 -0.00000
184 2.3251 -0.00000
185 2.4017 -0.00000
186 2.4748 -0.00000
187 2.4838 -0.00000
188 2.5201 -0.00000
189 2.6470 -0.00000
190 2.6969 -0.00000
191 2.7074 -0.00000
192 2.7379 -0.00000
193 2.7706 -0.00000
194 2.7808 -0.00000
195 2.7946 -0.00000
196 3.0638 -0.00000
197 3.0724 -0.00000
198 3.1391 -0.00000
199 3.2333 -0.00000
200 3.4129 -0.00000
201 3.4197 -0.00000
202 3.4263 -0.00000
203 3.4577 -0.00000
204 3.4602 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2694 2.00000
2 -25.1951 2.00000
3 -24.6142 2.00000
4 -24.5960 2.00000
5 -24.2232 2.00000
6 -21.2985 2.00000
7 -21.2968 2.00000
8 -21.2654 2.00000
9 -21.2638 2.00000
10 -21.1796 2.00000
11 -21.1586 2.00000
12 -20.9388 2.00000
13 -20.7414 2.00000
14 -20.6547 2.00000
15 -20.6106 2.00000
16 -20.6036 2.00000
17 -20.6015 2.00000
18 -20.5636 2.00000
19 -20.5613 2.00000
20 -20.5554 2.00000
21 -20.3736 2.00000
22 -20.3374 2.00000
23 -16.5250 2.00000
24 -11.5793 2.00000
25 -11.5663 2.00000
26 -10.9923 2.00000
27 -10.9376 2.00000
28 -10.7839 2.00000
29 -10.6829 2.00000
30 -10.5785 2.00000
31 -10.5613 2.00000
32 -10.5391 2.00000
33 -10.4039 2.00000
34 -10.3382 2.00000
35 -10.2597 2.00000
36 -10.1256 2.00000
37 -10.0580 2.00000
38 -10.0238 2.00000
39 -9.9883 2.00000
40 -9.5978 2.00000
41 -9.5755 2.00000
42 -9.4234 2.00000
43 -9.3669 2.00000
44 -9.2979 2.00000
45 -9.2376 2.00000
46 -9.1346 2.00000
47 -9.1320 2.00000
48 -9.1010 2.00000
49 -9.0563 2.00000
50 -8.5821 2.00000
51 -8.4568 2.00000
52 -8.4005 2.00000
53 -8.1982 2.00000
54 -8.1947 2.00000
55 -8.1148 2.00000
56 -8.0477 2.00000
57 -7.9828 2.00000
58 -7.8159 2.00000
59 -7.6108 2.00000
60 -7.3804 2.00000
61 -7.3194 2.00000
62 -7.2708 2.00000
63 -7.2623 2.00000
64 -7.1778 2.00000
65 -7.1460 2.00000
66 -7.1266 2.00000
67 -7.0047 2.00000
68 -6.9052 2.00000
69 -6.8801 2.00000
70 -6.6167 2.00000
71 -6.6163 2.00000
72 -6.5143 2.00000
73 -6.4192 2.00000
74 -6.3956 2.00000
75 -6.2922 2.00000
76 -6.1476 2.00000
77 -5.9715 2.00000
78 -5.8365 2.00000
79 -5.8106 2.00000
80 -5.7846 2.00000
81 -5.7445 2.00000
82 -5.7253 2.00000
83 -5.6466 2.00000
84 -5.6332 2.00000
85 -5.5974 2.00000
86 -5.5097 2.00000
87 -5.4293 2.00000
88 -5.4063 2.00000
89 -5.2522 2.00000
90 -5.2076 2.00000
91 -5.1977 2.00000
92 -5.1778 2.00000
93 -5.1165 2.00000
94 -5.1049 2.00000
95 -5.0976 2.00000
96 -4.9641 2.00000
97 -4.9365 2.00000
98 -4.9322 2.00000
99 -4.8924 2.00000
100 -4.8350 2.00000
101 -4.7736 2.00000
102 -4.7530 2.00000
103 -4.7279 2.00000
104 -4.6924 2.00000
105 -4.6605 2.00000
106 -4.6324 2.00000
107 -4.5638 2.00000
108 -4.5114 2.00000
109 -4.4335 2.00000
110 -4.3744 2.00000
111 -4.3509 2.00000
112 -4.3479 2.00000
113 -4.3130 2.00000
114 -4.3060 2.00000
115 -4.2468 2.00000
116 -4.2221 2.00000
117 -4.2068 2.00000
118 -4.1142 2.00000
119 -4.0819 2.00000
120 -4.0404 2.00000
121 -3.9770 2.00000
122 -3.9580 2.00000
123 -3.8536 2.00000
124 -3.8107 2.00000
125 -3.7251 2.00000
126 -3.6938 2.00000
127 -3.6505 2.00000
128 -3.6429 2.00000
129 -3.5763 2.00000
130 -3.5655 2.00000
131 -3.4415 2.00000
132 -3.3988 2.00000
133 -3.2324 2.00000
134 -3.1977 2.00000
135 -3.1086 2.00000
136 -3.0834 2.00000
137 -3.0097 2.00000
138 -3.0081 2.00000
139 -2.8504 2.00000
140 -2.8335 2.00000
141 -2.8237 2.00000
142 -2.7792 2.00000
143 -2.6695 2.00000
144 -2.6211 2.00000
145 -2.5562 2.00000
146 -2.4631 2.00000
147 -2.3992 2.00000
148 -2.3232 2.00000
149 -2.1655 2.00000
150 -2.0750 2.00000
151 -2.0712 2.00000
152 -1.9749 2.00000
153 -1.9594 2.00000
154 -1.9257 2.00000
155 -1.9153 2.00000
156 -1.7853 2.00000
157 -1.7768 2.00000
158 -1.6909 2.00000
159 -1.6692 2.00000
160 -1.6106 2.00000
161 -1.5971 2.00000
162 -1.4595 2.00000
163 -1.4480 2.00000
164 -0.4536 0.40387
165 0.6265 -0.00000
166 0.6314 -0.00000
167 1.1006 -0.00000
168 1.1024 -0.00000
169 1.7994 -0.00000
170 1.8046 -0.00000
171 1.8623 -0.00000
172 1.8707 -0.00000
173 1.8883 -0.00000
174 1.8960 -0.00000
175 2.0473 -0.00000
176 2.0503 -0.00000
177 2.2443 -0.00000
178 2.2531 -0.00000
179 2.4402 -0.00000
180 2.4480 -0.00000
181 2.5137 -0.00000
182 2.5205 -0.00000
183 2.6165 -0.00000
184 2.6283 -0.00000
185 2.6407 -0.00000
186 2.6514 -0.00000
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190 2.8582 -0.00000
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192 2.8947 -0.00000
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200 3.7467 -0.00000
201 3.7600 -0.00000
202 3.7675 -0.00000
203 3.8746 -0.00000
204 3.8845 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2708 2.00000
2 -25.1938 2.00000
3 -24.6144 2.00000
4 -24.5963 2.00000
5 -24.2238 2.00000
6 -21.4394 2.00000
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11 -20.9228 2.00000
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20 -20.4603 2.00000
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25 -11.8234 2.00000
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31 -10.1976 2.00000
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106 -4.5269 2.00000
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120 -4.0502 2.00000
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128 -3.3221 2.00000
129 -3.2093 2.00000
130 -3.1976 2.00000
131 -3.1769 2.00000
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135 -2.9009 2.00000
136 -2.8905 2.00000
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138 -2.6904 2.00000
139 -2.5941 2.00000
140 -2.5559 2.00000
141 -2.5217 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27720.10752-33099.43863 27092.59623 47.65252 -43.08130 -157.47903
Hartree 32132.63593-26835.12821 31133.04985 43.24032 -46.02049 -98.56144
E(xc) -1327.77194 -1329.44869 -1327.24749 0.03337 0.04306 -0.21030
Local -64094.82789 55655.68903-62459.01458 -100.87840 90.27271 231.04462
n-local 898.25184 907.08094 907.48091 -1.43217 0.14200 -0.18274
augment -27.56399 -17.19092 -24.98178 0.43876 0.13442 5.48850
Kinetic 4551.16012 4555.78267 4512.98850 10.45837 -1.64901 18.49662
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.4517627 -18.0971542 -20.5717121 -0.4872378 -0.1586023 -1.4037647
in kB -2.6294051 -13.7856374 -15.6706497 -0.3711569 -0.1208165 -1.0693279
external PRESSURE = -10.6952307 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.403E+02 -.852E+02 0.315E+02 -.454E+02 0.861E+02 -.360E+02 0.512E+01 -.847E+00 0.451E+01 0.147E-04 -.976E-04 0.139E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.526E+01 0.807E+00 -.466E+01 0.327E-05 0.362E-04 0.207E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.849E+00 0.470E+01 -.127E-04 -.470E-04 -.213E-04
0.420E+02 -.851E+02 -.288E+02 -.472E+02 0.861E+02 0.333E+02 0.512E+01 -.103E+01 -.449E+01 0.509E-04 -.836E-04 -.316E-04
0.439E+02 -.118E+03 -.164E+02 -.499E+02 0.123E+03 0.160E+02 0.596E+01 -.553E+01 0.379E+00 0.229E-04 -.116E-03 -.187E-06
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.528E+01 0.827E+00 -.470E+01 -.995E-05 -.525E-04 -.131E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 -.115E-05 0.311E-04 0.253E-04
-.430E+02 -.115E+03 0.171E+02 0.491E+02 0.121E+03 -.168E+02 -.603E+01 -.544E+01 -.268E+00 -.557E-04 -.137E-03 0.834E-05
0.380E+02 -.818E+02 0.300E+02 -.432E+02 0.828E+02 -.344E+02 0.516E+01 -.937E+00 0.439E+01 -.696E-05 -.652E-04 -.256E-05
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 -.379E-05 0.357E-04 0.133E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.470E+01 -.506E-05 -.488E-04 -.297E-04
0.348E+02 -.845E+02 -.329E+02 -.399E+02 0.854E+02 0.374E+02 0.506E+01 -.921E+00 -.443E+01 -.107E-04 -.803E-04 -.213E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.842E+00 -.470E+01 0.444E-05 -.553E-04 -.406E-05
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.466E+01 -.199E-04 0.314E-04 0.389E-04
0.105E+02 -.141E+03 -.824E+01 -.111E+02 0.148E+03 0.874E+01 0.591E+00 -.688E+01 -.491E+00 0.274E-04 0.120E-03 0.872E-05
0.552E+01 -.487E+03 -.482E+01 -.468E+01 0.484E+03 0.415E+01 -.839E+00 0.284E+01 0.721E+00 0.707E-04 0.470E-05 0.156E-04
-.206E+03 -.745E+03 -.526E+02 0.246E+03 0.758E+03 0.461E+02 -.408E+02 -.130E+02 0.653E+01 -.595E-03 -.654E-03 0.445E-04
-.523E+02 -.771E+03 0.322E+03 0.632E+02 0.789E+03 -.365E+03 -.109E+02 -.180E+02 0.427E+02 0.198E-03 -.450E-03 0.334E-03
0.507E+02 -.777E+03 -.324E+03 -.607E+02 0.795E+03 0.367E+03 0.100E+02 -.181E+02 -.431E+02 -.297E-04 -.331E-03 -.303E-03
0.203E+03 -.744E+03 0.561E+02 -.244E+03 0.757E+03 -.505E+02 0.410E+02 -.127E+02 -.562E+01 0.559E-03 -.827E-03 0.815E-04
0.196E+03 -.700E+03 -.192E+03 -.208E+03 0.706E+03 0.203E+03 0.122E+02 -.561E+01 -.114E+02 0.895E-03 0.104E-02 -.155E-03
-.207E+03 -.681E+03 0.209E+03 0.220E+03 0.684E+03 -.220E+03 -.124E+02 -.282E+01 0.115E+02 -.681E-03 0.981E-03 0.517E-03
-----------------------------------------------------------------------------------------------
-.750E+02 -.997E+00 0.618E+00 -.171E-12 0.000E+00 -.284E-13 0.750E+02 0.944E+00 -.637E+00 0.202E-03 -.299E-02 0.522E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49692 7.76654 0.68720 0.001474 -0.001463 0.005416
6.49868 9.75118 4.81977 -0.000064 0.001887 -0.000265
0.74852 7.76721 2.09397 -0.000678 -0.000178 -0.003572
0.75078 9.69767 3.44717 0.000803 0.003673 0.000969
6.54059 13.69301 4.71197 -0.003995 0.012512 0.007707
0.79229 13.60340 3.34671 0.000125 0.020251 -0.007516
6.50758 11.59801 0.70456 0.008851 0.016593 -0.004366
6.46941 5.79594 4.78960 -0.000176 -0.002670 0.002665
0.75956 11.60304 2.09261 0.001061 0.007442 0.000459
0.72230 5.77959 3.40569 0.001536 -0.002649 -0.003784
2.64874 16.64622 5.64953 0.121672 0.173881 -0.182609
6.49606 7.78294 6.11465 -0.000603 0.000876 0.002748
6.50648 9.70050 10.17594 -0.000556 -0.000380 -0.002485
0.74937 7.78464 7.51154 0.001569 0.001896 -0.006213
0.75802 9.75738 8.80020 0.001322 0.007049 0.004799
6.50748 13.59309 10.28299 0.031766 0.033581 0.002618
0.75220 13.69292 8.91398 0.008955 -0.051260 0.025866
6.51152 11.74819 6.10032 0.001185 0.001871 0.021937
6.46898 5.77698 10.21661 0.001314 -0.002131 0.002924
0.75581 11.75213 7.51334 0.003131 0.006449 -0.010584
0.72171 5.79642 8.83249 0.001187 -0.004076 -0.001954
2.66373 7.76532 0.68734 0.000820 -0.000014 0.005326
2.66975 9.74611 4.81607 -0.002206 0.014161 0.003268
4.58036 7.76378 2.09162 -0.000091 -0.000654 -0.003499
4.58612 9.69371 3.44359 -0.003104 0.003980 0.001151
2.72500 13.65730 4.69742 -0.007982 -0.115678 -0.071659
4.63756 13.59755 3.33067 0.005889 0.010633 -0.016725
2.67243 11.59566 0.71024 -0.003778 0.000879 0.003995
2.63907 5.79354 4.78912 0.000398 -0.001641 0.001828
4.59436 11.59698 2.08616 0.001379 0.006658 -0.007556
4.55434 5.77643 3.40316 0.000878 -0.000832 -0.000699
2.66557 7.77992 6.11489 0.004196 0.006676 0.002535
2.67015 9.70028 10.17865 0.000998 -0.001200 -0.002950
4.58110 7.78493 7.51329 0.000471 0.002237 -0.003257
4.58830 9.75582 8.80624 -0.001074 0.000245 0.005598
2.66138 13.58782 10.29421 -0.005709 0.017960 0.022565
4.57222 13.65217 8.93386 0.006356 -0.041302 0.032004
2.67547 11.73540 6.10936 -0.002116 0.009938 0.018380
2.63629 5.77585 10.21751 0.000947 -0.002707 0.002256
4.59502 11.74258 7.50793 -0.005656 -0.012609 -0.021313
4.55257 5.79617 8.83396 0.001805 -0.003167 -0.001715
4.62951 16.66787 8.02911 0.071750 0.074564 0.025650
2.79098 15.03073 5.61256 -0.035000 -0.067035 0.061151
0.85431 14.93047 2.30749 -0.005644 -0.008417 0.010427
2.55461 4.49869 5.86939 0.001989 0.002192 -0.002158
0.63744 4.47144 2.34117 0.002401 0.000803 0.001312
2.76538 14.90651 0.49929 0.002265 -0.013635 -0.015711
0.86175 15.09974 8.04469 -0.039773 0.050798 -0.024942
2.55291 4.46835 0.44545 0.001788 0.001004 -0.002653
0.63896 4.50460 7.74845 0.000988 -0.000362 0.001486
6.45694 15.08906 5.60555 0.000233 -0.018834 -0.005654
4.70232 14.91126 2.28004 -0.003005 -0.006058 0.012387
6.38595 4.50260 5.87164 0.001192 0.000181 -0.002600
4.47043 4.46743 2.33971 0.000955 0.001192 0.002490
6.60597 14.92040 0.48153 0.001435 -0.011746 -0.026327
4.53113 15.04687 8.04863 0.004870 -0.038021 -0.009100
6.38638 4.47006 0.44527 0.001588 0.001039 -0.003086
4.46993 4.50521 7.74902 0.001776 -0.000028 0.001532
0.08971 15.02039 1.65349 0.002020 -0.006445 0.009412
7.14676 4.41993 6.52394 0.002143 -0.000099 -0.001426
1.39626 4.38369 1.68913 0.001037 0.000905 -0.000682
2.00187 15.02182 1.14929 0.000435 0.001480 0.004325
0.12536 15.74399 8.01615 -0.010612 -0.028575 0.024483
7.14428 4.38528 1.09908 0.001405 0.001214 -0.002044
1.40014 4.42022 7.09714 0.002785 -0.000401 -0.001073
7.20248 15.72346 5.61955 -0.009502 0.002734 -0.018266
3.92693 15.01390 1.63942 0.000172 -0.000889 0.012286
3.31477 4.41584 6.52218 0.003100 0.001672 -0.000959
5.22848 4.38109 1.68646 0.001502 0.002327 0.001567
5.83957 15.02201 1.13428 -0.012849 0.008092 0.012083
3.31189 4.38153 1.09755 0.001054 0.001544 -0.000486
5.23124 4.42223 7.09744 0.002358 -0.000418 0.000177
3.51201 18.35931 6.93707 -0.031024 0.300299 0.014778
3.60281 17.33302 6.86255 0.001955 -0.371279 0.042991
6.19493 17.02492 7.81746 -0.120882 -0.031006 0.019412
3.00156 17.22226 4.19594 -0.063535 -0.039487 0.171827
4.30544 17.25010 9.48294 0.024427 -0.020713 -0.068675
1.07872 16.98621 5.82722 -0.011110 -0.009806 -0.044398
3.23676 20.09236 7.22993 0.000762 0.026833 -0.005102
4.42940 20.14736 6.13141 0.032256 0.077663 -0.018724
-----------------------------------------------------------------------------------
total drift: -0.028586 -0.056441 -0.018155
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4158761433 eV
energy without entropy= -444.3951467451 energy(sigma->0) = -444.40896634
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.925 0.162 1.792
6 0.709 0.927 0.150 1.786
7 0.725 0.939 0.059 1.724
8 0.706 0.916 0.148 1.770
9 0.725 0.939 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.954 0.483 2.064
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.928 0.150 1.788
17 0.705 0.925 0.163 1.792
18 0.725 0.919 0.055 1.700
19 0.706 0.917 0.148 1.772
20 0.725 0.918 0.055 1.699
21 0.706 0.916 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.924 0.061 1.708
24 0.724 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.919 0.166 1.788
27 0.709 0.929 0.152 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.770
30 0.725 0.940 0.059 1.725
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.707
36 0.710 0.930 0.151 1.791
37 0.704 0.919 0.166 1.789
38 0.724 0.920 0.056 1.700
39 0.706 0.918 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.952 0.482 2.061
43 1.236 2.979 0.005 4.219
44 1.247 2.934 0.009 4.190
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.188
47 1.247 2.935 0.009 4.191
48 1.245 2.941 0.010 4.196
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.978 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.147 0.006 0.000 0.153
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.137 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.147 0.004 0.000 0.152
74 0.959 2.267 0.008 3.234
75 1.472 3.752 0.005 5.229
76 1.474 3.748 0.006 5.228
77 1.474 3.749 0.006 5.229
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.054
--------------------------------------------------
tot 61.82 110.39 5.00 177.21
total amount of memory used by VASP MPI-rank0 810239. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9224. 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): 812.410
User time (sec): 810.502
System time (sec): 1.908
Elapsed time (sec): 812.593
Maximum memory used (kb): 1579332.
Average memory used (kb): N/A
Minor page faults: 179321
Major page faults: 0
Voluntary context switches: 9712