iterations/neb0_image01_iter34_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 15:50:34
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 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 27 2.35 6 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 30 2.36 16 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 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 14 2.37 34 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 2.38
16 0.849 0.537 0.949- 55 1.69 17 2.35 37 2.36 7 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 2.38 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 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 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 2.38
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- 13 2.36 34 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 0.825- 56 1.65 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 35 2.37 38 2.37 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 1.63 74 1.69
43 0.364 0.593 0.518- 11 1.63 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 0.113 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 0.211- 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 1.63 37 1.65
57 0.833 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 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 0.518- 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 1.04
74 0.470 0.684 0.633- 73 1.04 11 1.69 42 1.69
75 0.808 0.672 0.721- 42 1.62
76 0.391 0.680 0.388- 11 1.60
77 0.562 0.681 0.875- 42 1.60
78 0.140 0.671 0.537- 11 1.62
79 0.423 0.793 0.667- 80 1.61
80 0.578 0.795 0.566- 79 1.61
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)
0.847823650 0.306661780 0.063425430
0.848039220 0.385029120 0.444734520
0.097689730 0.306685980 0.193200920
0.097968540 0.382914590 0.318095120
0.853433820 0.540658140 0.434799380
0.103437530 0.537170010 0.308930320
0.849277180 0.457986410 0.064946190
0.844258000 0.228855490 0.441944910
0.099152080 0.458170390 0.193097890
0.094277540 0.228207440 0.314256010
0.345434180 0.657336190 0.521091390
0.847732180 0.307306390 0.564245740
0.849068990 0.383019700 0.938963530
0.097820400 0.307376090 0.693092300
0.098928270 0.385276910 0.812089010
0.849309870 0.536804290 0.948690910
0.098367880 0.540639330 0.822515000
0.849738200 0.463890920 0.562971590
0.844198760 0.228107790 0.942710000
0.098628270 0.464106050 0.693368780
0.094211180 0.228869130 0.815016510
0.347621200 0.306612430 0.063436660
0.348378490 0.384866160 0.444406920
0.597737420 0.306552630 0.192990540
0.598454700 0.382754800 0.317782780
0.355669170 0.539168940 0.433275400
0.605116250 0.536925880 0.307393270
0.348744050 0.457866690 0.065541470
0.344409030 0.228763450 0.441898670
0.599583350 0.457917880 0.192455590
0.594345430 0.228094540 0.314042280
0.347888090 0.307199750 0.564256660
0.348451500 0.383017610 0.939226610
0.597833850 0.307393060 0.693276800
0.598747480 0.385222470 0.812618070
0.347178930 0.536538010 0.949882930
0.596560140 0.538947910 0.824508750
0.349094470 0.463458360 0.563776570
0.344055390 0.228060410 0.942798590
0.599616780 0.463673920 0.692793740
0.594109670 0.228860660 0.815150920
0.604170690 0.658139800 0.740886360
0.364264500 0.593423740 0.517887520
0.111465110 0.589529070 0.212959660
0.333396360 0.177636510 0.541587270
0.083205870 0.176556060 0.216023340
0.360985020 0.588575500 0.046071940
0.112756350 0.596334940 0.742099310
0.333162810 0.176436290 0.041096970
0.083399590 0.177864730 0.714972590
0.842673990 0.595766320 0.517362720
0.613611600 0.588790610 0.210504920
0.833354300 0.177785930 0.541786800
0.583383830 0.176408520 0.215907620
0.862031650 0.589146510 0.044411160
0.591420100 0.594048240 0.742682430
0.833408490 0.176507780 0.041075450
0.583330020 0.177887260 0.715031770
0.011671830 0.593067980 0.152585880
0.932652300 0.174517290 0.601974750
0.182235310 0.173091840 0.155851720
0.261254050 0.593138270 0.106051510
0.015929150 0.621510110 0.740088160
0.932329430 0.173154760 0.101396110
0.182750480 0.174531240 0.654873860
0.939929560 0.620855770 0.518379660
0.512425070 0.592829200 0.151357240
0.432616300 0.174361230 0.601815750
0.682323010 0.172996930 0.155638080
0.761949600 0.593188070 0.104722520
0.432211390 0.173009310 0.101274930
0.682695430 0.174606820 0.654910910
0.458221250 0.724944240 0.640090710
0.469636870 0.683939560 0.633485830
0.808201730 0.672225590 0.721492620
0.391482670 0.679990330 0.387668340
0.561969800 0.681120220 0.874902320
0.140268330 0.670714670 0.537464810
0.423248340 0.793393810 0.666507410
0.577629650 0.795441560 0.565671710
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)
0.84782365 0.30666178 0.06342543
0.84803922 0.38502912 0.44473452
0.09768973 0.30668598 0.19320092
0.09796854 0.38291459 0.31809512
0.85343382 0.54065814 0.43479938
0.10343753 0.53717001 0.30893032
0.84927718 0.45798641 0.06494619
0.84425800 0.22885549 0.44194491
0.09915208 0.45817039 0.19309789
0.09427754 0.22820744 0.31425601
0.34543418 0.65733619 0.52109139
0.84773218 0.30730639 0.56424574
0.84906899 0.38301970 0.93896353
0.09782040 0.30737609 0.69309230
0.09892827 0.38527691 0.81208901
0.84930987 0.53680429 0.94869091
0.09836788 0.54063933 0.82251500
0.84973820 0.46389092 0.56297159
0.84419876 0.22810779 0.94271000
0.09862827 0.46410605 0.69336878
0.09421118 0.22886913 0.81501651
0.34762120 0.30661243 0.06343666
0.34837849 0.38486616 0.44440692
0.59773742 0.30655263 0.19299054
0.59845470 0.38275480 0.31778278
0.35566917 0.53916894 0.43327540
0.60511625 0.53692588 0.30739327
0.34874405 0.45786669 0.06554147
0.34440903 0.22876345 0.44189867
0.59958335 0.45791788 0.19245559
0.59434543 0.22809454 0.31404228
0.34788809 0.30719975 0.56425666
0.34845150 0.38301761 0.93922661
0.59783385 0.30739306 0.69327680
0.59874748 0.38522247 0.81261807
0.34717893 0.53653801 0.94988293
0.59656014 0.53894791 0.82450875
0.34909447 0.46345836 0.56377657
0.34405539 0.22806041 0.94279859
0.59961678 0.46367392 0.69279374
0.59410967 0.22886066 0.81515092
0.60417069 0.65813980 0.74088636
0.36426450 0.59342374 0.51788752
0.11146511 0.58952907 0.21295966
0.33339636 0.17763651 0.54158727
0.08320587 0.17655606 0.21602334
0.36098502 0.58857550 0.04607194
0.11275635 0.59633494 0.74209931
0.33316281 0.17643629 0.04109697
0.08339959 0.17786473 0.71497259
0.84267399 0.59576632 0.51736272
0.61361160 0.58879061 0.21050492
0.83335430 0.17778593 0.54178680
0.58338383 0.17640852 0.21590762
0.86203165 0.58914651 0.04441116
0.59142010 0.59404824 0.74268243
0.83340849 0.17650778 0.04107545
0.58333002 0.17788726 0.71503177
0.01167183 0.59306798 0.15258588
0.93265230 0.17451729 0.60197475
0.18223531 0.17309184 0.15585172
0.26125405 0.59313827 0.10605151
0.01592915 0.62151011 0.74008816
0.93232943 0.17315476 0.10139611
0.18275048 0.17453124 0.65487386
0.93992956 0.62085577 0.51837966
0.51242507 0.59282920 0.15135724
0.43261630 0.17436123 0.60181575
0.68232301 0.17299693 0.15563808
0.76194960 0.59318807 0.10472252
0.43221139 0.17300931 0.10127493
0.68269543 0.17460682 0.65491091
0.45822125 0.72494424 0.64009071
0.46963687 0.68393956 0.63348583
0.80820173 0.67222559 0.72149262
0.39148267 0.67999033 0.38766834
0.56196980 0.68112022 0.87490232
0.14026833 0.67071467 0.53746481
0.42324834 0.79339381 0.66650741
0.57762965 0.79544156 0.56567171
position of ions in cartesian coordinates (Angst):
6.49695741 7.76657757 0.68735788
6.49860935 9.75132450 4.81970362
0.74860617 7.76719047 2.09376860
0.75074272 9.69777149 3.44727952
6.53994871 13.69281619 4.71203393
0.79265214 13.60447511 3.34795820
6.50809596 11.59905542 0.70383875
6.46963348 5.79603991 4.78947190
0.75981230 11.60371493 2.09265204
0.72245822 5.77962727 3.40567409
2.64709666 16.64782782 5.64720288
6.49625647 7.78290309 6.11487779
6.50650058 9.70043353 10.17579191
0.74960751 7.78466833 7.51122146
0.75809723 9.75760008 8.80081974
6.50834646 13.59521281 10.28121005
0.75380290 13.69233980 8.91380891
6.51162880 11.74859422 6.10106949
6.46917952 5.77710351 10.21639337
0.75579830 11.75404264 7.51421774
0.72194969 5.79638536 8.83254582
2.66385602 7.76532772 0.68747958
2.66965921 9.74719734 4.81615334
4.58052162 7.76381322 2.09148866
4.58601821 9.69372462 3.44389461
2.72552842 13.65510041 4.69551816
4.63706634 13.59829222 3.33130079
2.67246053 11.59602336 0.71028995
2.63924084 5.79370889 4.78897078
4.59466717 11.59731981 2.08569127
4.55452846 5.77676794 3.40335784
2.66590122 7.78020231 6.11499613
2.67021869 9.70038059 10.17864297
4.58126058 7.78509812 7.51322093
4.58826181 9.75622132 8.80655331
2.66046686 13.58846895 10.29412828
4.57150001 13.64950256 8.93541570
2.67514583 11.73763912 6.10979327
2.63653086 5.77590356 10.21735345
4.59492335 11.74309843 7.50798589
4.55272181 5.79617085 8.83400246
4.62982041 16.66818020 8.02917811
2.79139529 15.02916832 5.61248170
0.85416828 14.93053113 2.30789920
2.55484965 4.49885778 5.86932206
0.63761490 4.47149409 2.34110110
2.76626431 14.90638083 0.49929359
0.86406319 15.10289796 8.04232317
2.55305993 4.46846077 0.44537855
0.63909940 4.50463772 7.74834385
6.45749505 15.08849697 5.60679431
4.70216705 14.91182875 2.28129655
6.38607734 4.50264202 5.87148442
4.47052863 4.46775746 2.33984701
6.60583474 14.92084234 0.48129529
4.53211137 15.04498454 8.04864259
6.38649260 4.47027134 0.44514533
4.47011628 4.50520832 7.74898520
0.08944240 15.02015828 1.65361285
7.14700784 4.41985979 6.52375688
1.39648740 4.38375856 1.68900561
2.00201591 15.02193845 1.14930779
0.12206667 15.74048935 8.02052781
7.14453366 4.38535208 1.09885601
1.40043520 4.42021309 7.09703829
7.20277421 15.72391740 5.61781515
3.92676455 15.01411089 1.64029776
3.31518197 4.41590738 6.52203375
5.22870946 4.38135485 1.68669034
5.83889598 15.02319970 1.13490518
3.31207910 4.38166839 1.09754275
5.23156335 4.42212724 7.09743981
3.51139526 18.36008281 6.93682945
3.59887430 17.32159008 6.86525065
6.19333068 17.02491974 7.81900311
2.99997085 17.22157110 4.20126259
4.30643077 17.25018692 9.48154392
1.07489024 16.98665388 5.82464589
3.24339435 20.09365031 7.22311409
4.42643377 20.14551204 6.13033140
--------------------------------------------------------------------------------------------------------
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 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2357
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088372E+04 (-0.1160596E+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 = 21723.61600576
-Hartree energ DENC = -35907.79718340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69591353
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00332155
eigenvalues EBANDS = -537.23358184
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.37182850 eV
energy without entropy = 2088.36850694 energy(sigma->0) = 2088.37072131
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229535E+04 (-0.2142051E+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 = 21723.61600576
-Hartree energ DENC = -35907.79718340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69591353
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00662598
eigenvalues EBANDS = -2766.77145586
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.16274110 eV
energy without entropy = -141.16936708 energy(sigma->0) = -141.16494976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3204919E+03 (-0.3169639E+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 = 21723.61600576
-Hartree energ DENC = -35907.79718340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69591353
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00828442
eigenvalues EBANDS = -3087.24848902
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.65468466 eV
energy without entropy = -461.64640024 energy(sigma->0) = -461.65192319
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) :-0.1346042E+02 (-0.1326414E+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 = 21723.61600576
-Hartree energ DENC = -35907.79718340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69591353
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02301559
eigenvalues EBANDS = -3100.69417757
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.11510438 eV
energy without entropy = -475.09208879 energy(sigma->0) = -475.10743251
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.5295853E+00 (-0.5277413E+00)
number of electron 325.9999976 magnetization
augmentation part 12.3638917 magnetization
Broyden mixing:
rms(total) = 0.43457E+01 rms(broyden)= 0.43426E+01
rms(prec ) = 0.45533E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -35907.79718340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69591353
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01339820
eigenvalues EBANDS = -3101.23338027
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.64468969 eV
energy without entropy = -475.63129149 energy(sigma->0) = -475.64022363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1730847E+02 (-0.2387142E+02)
number of electron 325.9999930 magnetization
augmentation part 7.8727193 magnetization
Broyden mixing:
rms(total) = 0.41159E+01 rms(broyden)= 0.41139E+01
rms(prec ) = 0.45143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5390
0.5390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36292.17511899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.10884351
PAW double counting = 19954.57998294 -19286.24222144
entropy T*S EENTRO = 0.02841556
eigenvalues EBANDS = -2720.13399982
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.33621828 eV
energy without entropy = -458.36463384 energy(sigma->0) = -458.34569014
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.8259942E+01 (-0.4300171E+01)
number of electron 325.9999993 magnetization
augmentation part 9.4189875 magnetization
Broyden mixing:
rms(total) = 0.20017E+01 rms(broyden)= 0.19992E+01
rms(prec ) = 0.21002E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7708
1.1541 0.3876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36333.77238625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.46971445
PAW double counting = 23577.36998657 -22906.95820884
entropy T*S EENTRO = -0.02996246
eigenvalues EBANDS = -2670.65329985
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.07627641 eV
energy without entropy = -450.04631395 energy(sigma->0) = -450.06628892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.4543439E+01 (-0.8322322E+00)
number of electron 325.9999990 magnetization
augmentation part 9.5266519 magnetization
Broyden mixing:
rms(total) = 0.11545E+01 rms(broyden)= 0.11543E+01
rms(prec ) = 0.12585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1204
0.4262 0.9334 2.0016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36378.30906194
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.03595247
PAW double counting = 29015.77062618 -28346.13468159
entropy T*S EENTRO = -0.00745072
eigenvalues EBANDS = -2625.38610147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.53283712 eV
energy without entropy = -445.52538639 energy(sigma->0) = -445.53035354
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1054906E+01 (-0.2614918E+01)
number of electron 325.9999939 magnetization
augmentation part 8.8895954 magnetization
Broyden mixing:
rms(total) = 0.99474E+00 rms(broyden)= 0.98674E+00
rms(prec ) = 0.10337E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9194
2.0097 0.9637 0.3956 0.3086
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36414.00542847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.50444589
PAW double counting = 34722.31202908 -34053.75532684
entropy T*S EENTRO = 0.02717405
eigenvalues EBANDS = -2596.16851696
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.58774328 eV
energy without entropy = -446.61491734 energy(sigma->0) = -446.59680130
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5120046E+00 (-0.1610220E+00)
number of electron 325.9999940 magnetization
augmentation part 8.8569677 magnetization
Broyden mixing:
rms(total) = 0.90198E+00 rms(broyden)= 0.90172E+00
rms(prec ) = 0.94895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9677
1.7639 0.9710 0.4350 0.8342 0.8342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36414.36991140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.66096438
PAW double counting = 34877.63083544 -34208.87535037
entropy T*S EENTRO = 0.02940810
eigenvalues EBANDS = -2595.64956480
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07573868 eV
energy without entropy = -446.10514678 energy(sigma->0) = -446.08554138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1166256E+01 (-0.1821865E+00)
number of electron 325.9999945 magnetization
augmentation part 8.9646145 magnetization
Broyden mixing:
rms(total) = 0.57565E+00 rms(broyden)= 0.57540E+00
rms(prec ) = 0.61321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
1.7542 1.7542 1.3020 0.8711 0.4422 0.5605
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36408.17466654
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79749511
PAW double counting = 33959.00235651 -33289.54713849
entropy T*S EENTRO = 0.00326237
eigenvalues EBANDS = -2600.48867150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90948257 eV
energy without entropy = -444.91274494 energy(sigma->0) = -444.91057002
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.4446154E-01 (-0.7058046E+00)
number of electron 326.0000006 magnetization
augmentation part 9.7499078 magnetization
Broyden mixing:
rms(total) = 0.13894E+01 rms(broyden)= 0.13785E+01
rms(prec ) = 0.15189E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9957
2.3499 1.0804 1.0804 0.8422 0.8422 0.4199 0.3551
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36418.29860980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.83848526
PAW double counting = 33842.30541254 -33172.39751160
entropy T*S EENTRO = 0.01474742
eigenvalues EBANDS = -2590.91434788
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95394411 eV
energy without entropy = -444.96869152 energy(sigma->0) = -444.95885991
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4386269E+00 (-0.6653614E+00)
number of electron 325.9999946 magnetization
augmentation part 9.0110170 magnetization
Broyden mixing:
rms(total) = 0.38114E+00 rms(broyden)= 0.35374E+00
rms(prec ) = 0.39267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9228
2.3755 1.1241 1.1241 0.7563 0.7563 0.4463 0.5504 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36418.53088295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99637710
PAW double counting = 34684.60537270 -34015.00176428
entropy T*S EENTRO = 0.00347704
eigenvalues EBANDS = -2591.08577675
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.51531717 eV
energy without entropy = -444.51879421 energy(sigma->0) = -444.51647618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.3407561E-01 (-0.1532157E-01)
number of electron 325.9999946 magnetization
augmentation part 8.9899915 magnetization
Broyden mixing:
rms(total) = 0.34354E+00 rms(broyden)= 0.34235E+00
rms(prec ) = 0.38257E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9423
2.3342 1.1795 1.1795 0.7928 0.7928 0.7245 0.7245 0.4156 0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36421.30290710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93409944
PAW double counting = 34699.49614837 -34029.88756467
entropy T*S EENTRO = 0.01865578
eigenvalues EBANDS = -2588.30570457
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.54939278 eV
energy without entropy = -444.56804857 energy(sigma->0) = -444.55561138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1456702E+00 (-0.2438450E-02)
number of electron 325.9999951 magnetization
augmentation part 9.0586008 magnetization
Broyden mixing:
rms(total) = 0.19200E+00 rms(broyden)= 0.19183E+00
rms(prec ) = 0.21609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0597
2.4019 1.7371 1.7371 0.9170 0.9170 0.7893 0.7893 0.5627 0.4245 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36425.44105337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94285887
PAW double counting = 34686.68871392 -34017.03080785
entropy T*S EENTRO = -0.01890550
eigenvalues EBANDS = -2584.04240860
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40372255 eV
energy without entropy = -444.38481706 energy(sigma->0) = -444.39742072
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.1504462E-01 (-0.5127022E-02)
number of electron 325.9999958 magnetization
augmentation part 9.1456175 magnetization
Broyden mixing:
rms(total) = 0.45198E-01 rms(broyden)= 0.39884E-01
rms(prec ) = 0.43144E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0759
2.4720 1.8480 1.8480 0.9971 0.9971 0.7638 0.7638 0.7003 0.7003 0.4246
0.3205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36431.81829831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.05885616
PAW double counting = 34777.56279938 -34107.91643386
entropy T*S EENTRO = -0.02516386
eigenvalues EBANDS = -2577.74831741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38867793 eV
energy without entropy = -444.36351407 energy(sigma->0) = -444.38028998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1891202E-01 (-0.1196280E-02)
number of electron 325.9999957 magnetization
augmentation part 9.1357651 magnetization
Broyden mixing:
rms(total) = 0.40441E-01 rms(broyden)= 0.40383E-01
rms(prec ) = 0.44306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1055
2.6368 1.8552 1.5451 1.5451 0.9011 0.9011 0.8248 0.8248 0.8729 0.6138
0.4248 0.3204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36434.75858066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15359226
PAW double counting = 34835.13461468 -34165.50753430
entropy T*S EENTRO = -0.02489056
eigenvalues EBANDS = -2574.90267135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40758996 eV
energy without entropy = -444.38269939 energy(sigma->0) = -444.39929310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.6813730E-02 (-0.1562799E-02)
number of electron 325.9999960 magnetization
augmentation part 9.1676264 magnetization
Broyden mixing:
rms(total) = 0.60565E-01 rms(broyden)= 0.59766E-01
rms(prec ) = 0.66049E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0901
2.4862 2.2932 1.5160 1.5160 1.0301 1.0301 0.8345 0.8345 0.6657 0.6657
0.5535 0.4250 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36438.77755222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22781915
PAW double counting = 34879.43734820 -34209.81952667
entropy T*S EENTRO = -0.01894036
eigenvalues EBANDS = -2570.96143176
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41440369 eV
energy without entropy = -444.39546333 energy(sigma->0) = -444.40809023
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.1026434E-02 (-0.2179976E-03)
number of electron 325.9999959 magnetization
augmentation part 9.1535354 magnetization
Broyden mixing:
rms(total) = 0.21505E-01 rms(broyden)= 0.21424E-01
rms(prec ) = 0.23889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1183
2.6164 2.1094 2.1094 1.2892 1.2892 0.8549 0.8549 0.8559 0.8559 0.7589
0.7589 0.4250 0.3203 0.5576
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36439.48906344
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.24605780
PAW double counting = 34886.44563303 -34216.84029230
entropy T*S EENTRO = -0.01962324
eigenvalues EBANDS = -2570.25396908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41337725 eV
energy without entropy = -444.39375402 energy(sigma->0) = -444.40683617
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.1397319E-02 (-0.1604400E-03)
number of electron 325.9999957 magnetization
augmentation part 9.1316494 magnetization
Broyden mixing:
rms(total) = 0.28112E-01 rms(broyden)= 0.27697E-01
rms(prec ) = 0.30474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1570
2.8642 2.3736 1.6419 1.6419 1.2727 1.2727 1.0145 1.0145 0.8010 0.8010
0.6693 0.6693 0.5724 0.4249 0.3203
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36440.30997192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28647344
PAW double counting = 34906.35420318 -34236.76484193
entropy T*S EENTRO = -0.02357634
eigenvalues EBANDS = -2569.45494096
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41477457 eV
energy without entropy = -444.39119823 energy(sigma->0) = -444.40691579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) :-0.1013972E-02 (-0.8401692E-04)
number of electron 325.9999959 magnetization
augmentation part 9.1518185 magnetization
Broyden mixing:
rms(total) = 0.20540E-01 rms(broyden)= 0.20184E-01
rms(prec ) = 0.22735E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1704
2.4724 2.4724 1.7062 1.7062 1.6720 1.6720 1.0260 0.9102 0.9102 0.8031
0.8031 0.3203 0.4249 0.6222 0.6222 0.5823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36441.50961141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28073095
PAW double counting = 34890.70017361 -34221.10052373
entropy T*S EENTRO = -0.01949927
eigenvalues EBANDS = -2568.26493867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41578854 eV
energy without entropy = -444.39628928 energy(sigma->0) = -444.40928879
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.2917459E-03 (-0.2799334E-04)
number of electron 325.9999959 magnetization
augmentation part 9.1500302 magnetization
Broyden mixing:
rms(total) = 0.14695E-01 rms(broyden)= 0.14694E-01
rms(prec ) = 0.16239E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1991
3.1349 2.5357 1.9264 1.9264 1.2895 1.2895 1.1532 1.0424 1.0424 0.7934
0.7934 0.8324 0.3203 0.4249 0.6482 0.6482 0.5839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36441.78245181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27924313
PAW double counting = 34882.51476196 -34212.91292410
entropy T*S EENTRO = -0.02011169
eigenvalues EBANDS = -2567.99247774
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41608029 eV
energy without entropy = -444.39596860 energy(sigma->0) = -444.40937639
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.3880378E-03 (-0.2064969E-04)
number of electron 325.9999958 magnetization
augmentation part 9.1443679 magnetization
Broyden mixing:
rms(total) = 0.32038E-02 rms(broyden)= 0.29992E-02
rms(prec ) = 0.34042E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1761
2.8550 2.4429 1.9552 1.9552 1.4209 1.4209 1.2019 0.9663 0.9663 0.7928
0.7928 0.8898 0.8898 0.3203 0.4249 0.6464 0.6464 0.5821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36442.41480786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29363577
PAW double counting = 34890.36114812 -34220.76674425
entropy T*S EENTRO = -0.02106625
eigenvalues EBANDS = -2567.36651382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41646833 eV
energy without entropy = -444.39540208 energy(sigma->0) = -444.40944624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.3523464E-03 (-0.9137797E-05)
number of electron 325.9999958 magnetization
augmentation part 9.1411175 magnetization
Broyden mixing:
rms(total) = 0.48077E-02 rms(broyden)= 0.47246E-02
rms(prec ) = 0.52918E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1921
2.8600 2.8600 1.7988 1.7988 1.6047 1.6047 1.0839 1.0839 0.9747 0.9747
0.8001 0.8001 0.8917 0.8917 0.3203 0.4249 0.6469 0.6469 0.5832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36442.56541915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29637117
PAW double counting = 34893.22654414 -34223.63369761
entropy T*S EENTRO = -0.02169078
eigenvalues EBANDS = -2567.21680842
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41682067 eV
energy without entropy = -444.39512990 energy(sigma->0) = -444.40959042
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.3570885E-03 (-0.2947891E-05)
number of electron 325.9999958 magnetization
augmentation part 9.1412416 magnetization
Broyden mixing:
rms(total) = 0.39752E-02 rms(broyden)= 0.39738E-02
rms(prec ) = 0.44325E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2950
4.1689 2.8628 2.2567 1.9211 1.9211 1.2790 1.2790 1.3296 1.0399 1.0399
0.7982 0.7982 0.8600 0.8600 0.8743 0.3203 0.4249 0.6421 0.6421 0.5828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36443.02881409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29918810
PAW double counting = 34892.61735894 -34223.02397597
entropy T*S EENTRO = -0.02160679
eigenvalues EBANDS = -2566.75720792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41717776 eV
energy without entropy = -444.39557097 energy(sigma->0) = -444.40997550
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.2692458E-03 (-0.6770788E-05)
number of electron 325.9999958 magnetization
augmentation part 9.1426630 magnetization
Broyden mixing:
rms(total) = 0.10553E-02 rms(broyden)= 0.10114E-02
rms(prec ) = 0.10878E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3186
4.9782 2.7421 2.3457 1.9172 1.9172 1.3701 1.3701 1.0966 1.0966 1.1477
0.9204 0.9204 0.8004 0.8004 0.8250 0.8250 0.3203 0.4249 0.6444 0.6444
0.5828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36443.48384447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29916563
PAW double counting = 34890.47939908 -34220.88381195
entropy T*S EENTRO = -0.02135218
eigenvalues EBANDS = -2566.30488308
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41744701 eV
energy without entropy = -444.39609482 energy(sigma->0) = -444.41032961
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.4664004E-04 (-0.9810934E-06)
number of electron 325.9999958 magnetization
augmentation part 9.1431761 magnetization
Broyden mixing:
rms(total) = 0.49300E-03 rms(broyden)= 0.48008E-03
rms(prec ) = 0.54381E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3533
5.2913 2.7356 2.7356 1.9877 1.9877 1.4830 1.4830 1.1876 1.1876 0.9970
0.9970 0.7968 0.7968 0.8984 0.8984 0.8461 0.8461 0.3203 0.4249 0.6440
0.6440 0.5828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36443.55824013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29850339
PAW double counting = 34889.66302519 -34220.06744814
entropy T*S EENTRO = -0.02132029
eigenvalues EBANDS = -2566.22989364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41749365 eV
energy without entropy = -444.39617336 energy(sigma->0) = -444.41038689
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1016
total energy-change (2. order) :-0.2479568E-04 (-0.1158593E-05)
number of electron 325.9999958 magnetization
augmentation part 9.1428977 magnetization
Broyden mixing:
rms(total) = 0.95407E-03 rms(broyden)= 0.95021E-03
rms(prec ) = 0.10299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3524
5.6052 2.6398 2.6398 2.0530 2.0530 1.5060 1.5060 1.1641 1.1641 1.0327
1.0327 1.0535 0.9036 0.9036 0.7968 0.7968 0.3203 0.4249 0.8180 0.8180
0.5828 0.6448 0.6448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36443.59634770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29891541
PAW double counting = 34890.08665840 -34220.49147592
entropy T*S EENTRO = -0.02142094
eigenvalues EBANDS = -2566.19172766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41751844 eV
energy without entropy = -444.39609751 energy(sigma->0) = -444.41037813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1024
total energy-change (2. order) :-0.1628882E-04 (-0.1995069E-06)
number of electron 325.9999958 magnetization
augmentation part 9.1432436 magnetization
Broyden mixing:
rms(total) = 0.33541E-03 rms(broyden)= 0.32770E-03
rms(prec ) = 0.36323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4269
6.6051 2.7918 2.7918 2.3829 1.8653 1.8653 1.4586 1.4586 1.1461 1.1461
0.9990 0.9990 0.7970 0.7970 0.3203 0.4249 0.6444 0.6444 0.9686 0.9686
0.8791 0.8791 0.8289 0.5828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36443.64104239
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29885569
PAW double counting = 34889.83675970 -34220.24112236
entropy T*S EENTRO = -0.02133533
eigenvalues EBANDS = -2566.14753001
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41753473 eV
energy without entropy = -444.39619940 energy(sigma->0) = -444.41042295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.1936896E-04 (-0.3557397E-06)
number of electron 325.9999958 magnetization
augmentation part 9.1436030 magnetization
Broyden mixing:
rms(total) = 0.84965E-03 rms(broyden)= 0.84547E-03
rms(prec ) = 0.94360E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
6.6673 2.7793 2.7793 2.4602 1.8690 1.8690 1.4392 1.4392 1.1207 1.1207
1.0522 1.0522 0.3203 1.0298 1.0298 0.7970 0.7970 0.9035 0.9035 0.4249
0.6444 0.6444 0.8202 0.8202 0.5828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36443.67788212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29829020
PAW double counting = 34889.10318406 -34219.50685222
entropy T*S EENTRO = -0.02126438
eigenvalues EBANDS = -2566.11090960
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41755410 eV
energy without entropy = -444.39628972 energy(sigma->0) = -444.41046597
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6346367E-05 (-0.6180658E-07)
number of electron 325.9999958 magnetization
augmentation part 9.1436030 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21723.61600576
-Hartree energ DENC = -36443.68520220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29858793
PAW double counting = 34889.30448796 -34219.70844887
entropy T*S EENTRO = -0.02131786
eigenvalues EBANDS = -2566.10354738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41756045 eV
energy without entropy = -444.39624258 energy(sigma->0) = -444.41045449
--------------------------------------------------------------------------------------------------------
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 -89.5587 2 -89.6092 3 -89.5601 4 -89.5725 5 -89.7005
6 -89.7244 7 -89.4370 8 -89.9058 9 -89.4422 10 -89.8980
11 -90.5594 12 -89.5342 13 -89.5734 14 -89.5360 15 -89.6135
16 -89.7033 17 -89.7050 18 -89.5473 19 -89.8964 20 -89.5515
21 -89.9061 22 -89.5577 23 -89.6173 24 -89.5583 25 -89.5712
26 -89.8518 27 -89.6754 28 -89.4154 29 -89.9078 30 -89.4204
31 -89.8978 32 -89.5373 33 -89.5721 34 -89.5386 35 -89.6200
36 -89.6600 37 -89.8371 38 -89.5781 39 -89.8970 40 -89.5772
41 -89.9062 42 -90.5418 43 -76.5639 44 -76.5685 45 -76.7008
46 -76.7054 47 -76.5004 48 -76.3104 49 -76.7056 50 -76.7024
51 -76.2930 52 -76.5165 53 -76.6989 54 -76.7027 55 -76.5305
56 -76.5330 57 -76.7040 58 -76.6999 59 -39.7788 60 -40.0058
61 -40.0387 62 -39.7216 63 -40.2101 64 -40.0353 65 -40.0105
66 -40.1822 67 -39.6941 68 -40.0102 69 -40.0358 70 -39.6889
71 -40.0384 72 -40.0064 73 -38.6532 74 -68.4727 75 -80.9148
76 -80.6129 77 -80.6075 78 -80.9994 79 -80.0972 80 -79.8573
E-fermi : -0.5100 XC(G=0): -5.5686 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2797 2.00000
2 -25.2122 2.00000
3 -24.6626 2.00000
4 -24.6268 2.00000
5 -24.3718 2.00000
6 -21.4412 2.00000
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20 -20.4679 2.00000
21 -20.4068 2.00000
22 -20.1883 2.00000
23 -16.5157 2.00000
24 -12.0848 2.00000
25 -11.4198 2.00000
26 -11.0976 2.00000
27 -11.0082 2.00000
28 -10.7204 2.00000
29 -10.7016 2.00000
30 -10.4601 2.00000
31 -10.4015 2.00000
32 -10.2010 2.00000
33 -10.1704 2.00000
34 -10.0628 2.00000
35 -10.0476 2.00000
36 -9.9595 2.00000
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50 -8.6672 2.00000
51 -8.6017 2.00000
52 -8.4712 2.00000
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55 -8.1299 2.00000
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63 -7.3548 2.00000
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73 -6.6445 2.00000
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81 -6.0202 2.00000
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86 -5.5644 2.00000
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96 -4.9212 2.00000
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99 -4.7590 2.00000
100 -4.7290 2.00000
101 -4.7284 2.00000
102 -4.7258 2.00000
103 -4.5722 2.00000
104 -4.5426 2.00000
105 -4.4952 2.00000
106 -4.4499 2.00000
107 -4.4369 2.00000
108 -4.4245 2.00000
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114 -4.2841 2.00000
115 -4.2327 2.00000
116 -4.1714 2.00000
117 -4.1443 2.00000
118 -4.1314 2.00000
119 -4.0726 2.00000
120 -3.9510 2.00000
121 -3.9157 2.00000
122 -3.8933 2.00000
123 -3.8206 2.00000
124 -3.8182 2.00000
125 -3.7420 2.00000
126 -3.5157 2.00000
127 -3.4657 2.00000
128 -3.4463 2.00000
129 -3.4380 2.00000
130 -3.3528 2.00000
131 -3.2891 2.00000
132 -3.2586 2.00000
133 -3.2051 2.00000
134 -3.1892 2.00000
135 -3.1753 2.00000
136 -2.9198 2.00000
137 -2.8818 2.00000
138 -2.5974 2.00000
139 -2.4008 2.00000
140 -2.3737 2.00000
141 -2.3725 2.00000
142 -2.2888 2.00000
143 -2.2060 2.00000
144 -2.1893 2.00000
145 -2.0678 2.00000
146 -2.0579 2.00000
147 -2.0428 2.00000
148 -2.0164 2.00000
149 -1.9766 2.00000
150 -1.9675 2.00000
151 -1.9436 2.00000
152 -1.8900 2.00000
153 -1.8386 2.00000
154 -1.8144 2.00000
155 -1.6853 2.00000
156 -1.6694 2.00000
157 -1.5281 2.00000
158 -1.5157 2.00000
159 -1.3915 2.00000
160 -1.1778 2.00002
161 -0.9886 2.00369
162 -0.7204 2.05942
163 -0.4342 0.40637
164 -0.4012 0.21293
165 0.5790 -0.00000
166 0.9022 -0.00000
167 0.9075 -0.00000
168 0.9695 -0.00000
169 0.9773 -0.00000
170 0.9824 -0.00000
171 1.1509 -0.00000
172 1.1784 -0.00000
173 1.2030 -0.00000
174 1.2680 -0.00000
175 1.3156 -0.00000
176 1.4789 -0.00000
177 1.4938 -0.00000
178 1.6429 -0.00000
179 1.7907 -0.00000
180 1.8310 -0.00000
181 1.9609 -0.00000
182 1.9644 -0.00000
183 2.3348 -0.00000
184 2.3407 -0.00000
185 2.4192 -0.00000
186 2.4901 -0.00000
187 2.5025 -0.00000
188 2.5356 -0.00000
189 2.6620 -0.00000
190 2.7144 -0.00000
191 2.7241 -0.00000
192 2.7546 -0.00000
193 2.7873 -0.00000
194 2.7973 -0.00000
195 2.8108 -0.00000
196 3.0809 -0.00000
197 3.0894 -0.00000
198 3.1566 -0.00000
199 3.2478 -0.00000
200 3.4331 -0.00000
201 3.4371 -0.00000
202 3.4437 -0.00000
203 3.4732 -0.00000
204 3.4776 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2775 2.00000
2 -25.2131 2.00000
3 -24.6621 2.00000
4 -24.6263 2.00000
5 -24.3710 2.00000
6 -21.2837 2.00000
7 -21.2820 2.00000
8 -21.2507 2.00000
9 -21.2490 2.00000
10 -21.1675 2.00000
11 -21.1497 2.00000
12 -20.9740 2.00000
13 -20.6926 2.00000
14 -20.6242 2.00000
15 -20.5889 2.00000
16 -20.5868 2.00000
17 -20.5647 2.00000
18 -20.5487 2.00000
19 -20.5466 2.00000
20 -20.5292 2.00000
21 -20.3626 2.00000
22 -20.3291 2.00000
23 -16.5152 2.00000
24 -11.5615 2.00000
25 -11.5484 2.00000
26 -10.9737 2.00000
27 -10.9206 2.00000
28 -10.7652 2.00000
29 -10.6655 2.00000
30 -10.5591 2.00000
31 -10.5430 2.00000
32 -10.5215 2.00000
33 -10.3833 2.00000
34 -10.3200 2.00000
35 -10.2422 2.00000
36 -10.1089 2.00000
37 -10.0405 2.00000
38 -10.0061 2.00000
39 -9.9702 2.00000
40 -9.5886 2.00000
41 -9.5522 2.00000
42 -9.4075 2.00000
43 -9.3522 2.00000
44 -9.2812 2.00000
45 -9.2211 2.00000
46 -9.1194 2.00000
47 -9.1169 2.00000
48 -9.0746 2.00000
49 -9.0394 2.00000
50 -8.5788 2.00000
51 -8.4424 2.00000
52 -8.3833 2.00000
53 -8.1802 2.00000
54 -8.1767 2.00000
55 -8.0979 2.00000
56 -8.0324 2.00000
57 -7.9855 2.00000
58 -7.8007 2.00000
59 -7.5942 2.00000
60 -7.3602 2.00000
61 -7.3136 2.00000
62 -7.2555 2.00000
63 -7.2501 2.00000
64 -7.1660 2.00000
65 -7.1383 2.00000
66 -7.1164 2.00000
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68 -6.9034 2.00000
69 -6.8891 2.00000
70 -6.7326 2.00000
71 -6.5999 2.00000
72 -6.4982 2.00000
73 -6.4048 2.00000
74 -6.3814 2.00000
75 -6.2792 2.00000
76 -6.1356 2.00000
77 -5.9628 2.00000
78 -5.8358 2.00000
79 -5.8010 2.00000
80 -5.7944 2.00000
81 -5.7371 2.00000
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83 -5.6396 2.00000
84 -5.6206 2.00000
85 -5.5868 2.00000
86 -5.5020 2.00000
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90 -5.1969 2.00000
91 -5.1835 2.00000
92 -5.1668 2.00000
93 -5.1023 2.00000
94 -5.0944 2.00000
95 -5.0862 2.00000
96 -4.9573 2.00000
97 -4.9449 2.00000
98 -4.9288 2.00000
99 -4.8932 2.00000
100 -4.8367 2.00000
101 -4.7705 2.00000
102 -4.7401 2.00000
103 -4.7146 2.00000
104 -4.6798 2.00000
105 -4.6491 2.00000
106 -4.6178 2.00000
107 -4.5571 2.00000
108 -4.4980 2.00000
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110 -4.4237 2.00000
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112 -4.3400 2.00000
113 -4.3010 2.00000
114 -4.2947 2.00000
115 -4.2748 2.00000
116 -4.2265 2.00000
117 -4.1905 2.00000
118 -4.0954 2.00000
119 -4.0684 2.00000
120 -4.0254 2.00000
121 -3.9622 2.00000
122 -3.9421 2.00000
123 -3.8391 2.00000
124 -3.7943 2.00000
125 -3.7091 2.00000
126 -3.6781 2.00000
127 -3.6342 2.00000
128 -3.6256 2.00000
129 -3.5592 2.00000
130 -3.5481 2.00000
131 -3.4256 2.00000
132 -3.3811 2.00000
133 -3.2161 2.00000
134 -3.1822 2.00000
135 -3.0915 2.00000
136 -3.0662 2.00000
137 -2.9935 2.00000
138 -2.9922 2.00000
139 -2.8339 2.00000
140 -2.8168 2.00000
141 -2.8068 2.00000
142 -2.7618 2.00000
143 -2.6556 2.00000
144 -2.6046 2.00000
145 -2.5880 2.00000
146 -2.4511 2.00000
147 -2.3830 2.00000
148 -2.3715 2.00000
149 -2.1895 2.00000
150 -2.0584 2.00000
151 -2.0547 2.00000
152 -1.9575 2.00000
153 -1.9424 2.00000
154 -1.9091 2.00000
155 -1.8976 2.00000
156 -1.7690 2.00000
157 -1.7609 2.00000
158 -1.6759 2.00000
159 -1.6522 2.00000
160 -1.5943 2.00000
161 -1.5813 2.00000
162 -1.4416 2.00000
163 -1.4323 2.00000
164 -0.4329 0.39806
165 0.6424 -0.00000
166 0.6474 -0.00000
167 1.1171 -0.00000
168 1.1185 -0.00000
169 1.8141 -0.00000
170 1.8213 -0.00000
171 1.8781 -0.00000
172 1.8862 -0.00000
173 1.9051 -0.00000
174 1.9116 -0.00000
175 2.0646 -0.00000
176 2.0683 -0.00000
177 2.2609 -0.00000
178 2.2706 -0.00000
179 2.4550 -0.00000
180 2.4635 -0.00000
181 2.5323 -0.00000
182 2.5386 -0.00000
183 2.6325 -0.00000
184 2.6452 -0.00000
185 2.6568 -0.00000
186 2.6687 -0.00000
187 2.6711 -0.00000
188 2.6815 -0.00000
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190 2.8740 -0.00000
191 2.9067 -0.00000
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198 3.6929 -0.00000
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200 3.7630 -0.00000
201 3.7756 -0.00000
202 3.7826 -0.00000
203 3.8906 -0.00000
204 3.9009 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2790 2.00000
2 -25.2115 2.00000
3 -24.6623 2.00000
4 -24.6266 2.00000
5 -24.3716 2.00000
6 -21.4245 2.00000
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8 -21.3307 2.00000
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10 -20.9085 2.00000
11 -20.9081 2.00000
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13 -20.9043 2.00000
14 -20.7639 2.00000
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18 -20.5716 2.00000
19 -20.5262 2.00000
20 -20.4458 2.00000
21 -20.4271 2.00000
22 -20.1897 2.00000
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25 -11.8059 2.00000
26 -11.2067 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27732.00556-33112.83624 27104.38115 49.21305 -44.01059 -157.98420
Hartree 32145.25216-26846.34282 31144.71431 44.03405 -46.70256 -98.08871
E(xc) -1327.78249 -1329.44244 -1327.25993 0.03537 0.04333 -0.22113
Local -64119.11774 55679.39488-62482.03971 -103.14169 91.86469 230.76048
n-local 898.66643 906.83850 907.85485 -1.44068 0.15325 -0.10313
augment -27.60026 -17.14702 -25.01937 0.44319 0.12244 5.51455
Kinetic 4550.87219 4556.26841 4512.79848 10.44277 -1.72457 18.63677
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1474890 -18.7100823 -20.0135682 -0.4139463 -0.2540046 -1.4853719
in kB -2.3976224 -14.2525398 -15.2454796 -0.3153266 -0.1934899 -1.1314928
external PRESSURE = -10.6318806 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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-.464E+02 -.440E+03 -.196E+02 0.686E+02 0.461E+03 0.257E+02 -.222E+02 -.210E+02 -.615E+01 -.950E-04 -.261E-02 -.306E-04
0.258E+02 0.616E+03 0.504E+02 -.494E+02 -.636E+03 -.566E+02 0.236E+02 0.208E+02 0.613E+01 -.163E-04 0.176E-02 0.165E-04
0.261E+02 0.619E+03 -.502E+02 -.499E+02 -.640E+03 0.567E+02 0.238E+02 0.209E+02 -.653E+01 -.393E-04 0.120E-02 -.328E-03
-.472E+02 -.450E+03 0.732E+01 0.698E+02 0.471E+03 -.137E+02 -.225E+02 -.208E+02 0.639E+01 -.114E-03 -.267E-02 -.117E-03
0.668E+01 -.204E+03 -.140E+02 -.971E+01 0.198E+03 -.305E+01 0.304E+01 0.637E+01 0.171E+02 -.258E-04 -.287E-02 0.104E-03
0.260E+02 0.619E+03 0.505E+02 -.497E+02 -.640E+03 -.570E+02 0.237E+02 0.209E+02 0.649E+01 -.266E-04 0.107E-02 0.120E-03
0.259E+02 0.615E+03 -.505E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.207E+02 -.606E+01 -.172E-04 0.163E-02 0.190E-03
0.402E+02 -.852E+02 0.315E+02 -.453E+02 0.860E+02 -.360E+02 0.512E+01 -.844E+00 0.451E+01 0.276E-04 -.457E-03 0.111E-04
-.411E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.526E+01 0.807E+00 -.466E+01 0.646E-05 0.278E-03 0.197E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.848E+00 0.470E+01 0.840E-05 0.176E-03 -.392E-04
0.420E+02 -.851E+02 -.288E+02 -.471E+02 0.861E+02 0.333E+02 0.511E+01 -.103E+01 -.448E+01 0.475E-04 -.439E-03 -.238E-04
0.444E+02 -.117E+03 -.169E+02 -.504E+02 0.123E+03 0.165E+02 0.602E+01 -.548E+01 0.325E+00 0.155E-04 -.542E-03 0.282E-04
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.528E+01 0.828E+00 -.470E+01 0.267E-04 0.168E-03 0.137E-04
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.819E+00 0.466E+01 0.160E-04 0.272E-03 0.123E-04
-.429E+02 -.115E+03 0.173E+02 0.489E+02 0.121E+03 -.171E+02 -.602E+01 -.544E+01 -.244E+00 0.109E-04 -.533E-03 -.716E-05
0.380E+02 -.819E+02 0.300E+02 -.432E+02 0.828E+02 -.344E+02 0.515E+01 -.933E+00 0.439E+01 -.942E-05 -.422E-03 -.155E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.809E+00 -.467E+01 -.534E-05 0.277E-03 0.111E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.109E+03 -.359E+02 -.529E+01 0.839E+00 0.470E+01 0.417E-05 0.175E-03 -.362E-04
0.347E+02 -.845E+02 -.329E+02 -.397E+02 0.855E+02 0.373E+02 0.504E+01 -.922E+00 -.442E+01 0.113E-04 -.440E-03 -.430E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.841E+00 -.470E+01 0.474E-05 0.170E-03 -.352E-05
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.809E+00 0.465E+01 -.868E-05 0.271E-03 0.317E-04
0.103E+02 -.140E+03 -.812E+01 -.108E+02 0.146E+03 0.856E+01 0.543E+00 -.663E+01 -.450E+00 -.423E-04 -.110E-02 0.739E-04
0.643E+01 -.488E+03 -.579E+01 -.586E+01 0.485E+03 0.532E+01 -.610E+00 0.323E+01 0.511E+00 -.411E-04 -.366E-02 0.133E-03
-.206E+03 -.745E+03 -.526E+02 0.247E+03 0.758E+03 0.461E+02 -.410E+02 -.129E+02 0.649E+01 -.228E-03 -.400E-02 0.669E-03
-.528E+02 -.772E+03 0.323E+03 0.639E+02 0.790E+03 -.366E+03 -.111E+02 -.181E+02 0.431E+02 -.139E-03 -.366E-02 -.676E-03
0.509E+02 -.778E+03 -.324E+03 -.609E+02 0.796E+03 0.367E+03 0.100E+02 -.181E+02 -.432E+02 0.257E-03 -.331E-02 0.706E-03
0.203E+03 -.745E+03 0.564E+02 -.244E+03 0.757E+03 -.508E+02 0.409E+02 -.126E+02 -.564E+01 0.254E-03 -.420E-02 -.273E-03
0.198E+03 -.700E+03 -.194E+03 -.210E+03 0.706E+03 0.206E+03 0.125E+02 -.566E+01 -.117E+02 -.472E-02 0.122E-03 0.535E-02
-.209E+03 -.680E+03 0.211E+03 0.222E+03 0.683E+03 -.223E+03 -.128E+02 -.283E+01 0.118E+02 0.486E-02 0.618E-03 -.476E-02
-----------------------------------------------------------------------------------------------
-.743E+02 -.132E+01 0.413E+00 0.284E-13 -.102E-11 -.171E-12 0.743E+02 0.132E+01 -.440E+00 0.253E-03 -.350E-01 0.126E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49696 7.76658 0.68736 0.002209 -0.001394 0.002331
6.49861 9.75132 4.81970 0.002118 0.001646 0.005142
0.74861 7.76719 2.09377 0.000218 0.000961 -0.000867
0.75074 9.69777 3.44728 0.001570 0.007231 -0.002626
6.53995 13.69282 4.71203 0.003985 0.020021 0.016738
0.79265 13.60448 3.34796 -0.014002 -0.003828 -0.017419
6.50810 11.59906 0.70384 0.010927 0.019682 -0.008585
6.46963 5.79604 4.78947 -0.000739 -0.000845 0.004610
0.75981 11.60371 2.09265 -0.002858 0.009275 0.004259
0.72246 5.77963 3.40567 0.001764 -0.001000 -0.004662
2.64710 16.64783 5.64720 0.007195 -0.097134 0.006230
6.49626 7.78290 6.11488 0.000178 0.002317 0.000518
6.50650 9.70043 10.17579 -0.001039 0.005740 0.003417
0.74961 7.78467 7.51122 0.002199 0.005290 -0.000791
0.75810 9.75760 8.80082 0.001026 0.008898 -0.004427
6.50835 13.59521 10.28121 0.022765 0.007322 0.015407
0.75380 13.69234 8.91381 0.002475 0.043404 -0.021650
6.51163 11.74859 6.10107 -0.000212 -0.001881 0.020097
6.46918 5.77710 10.21639 0.000139 -0.000540 0.004780
0.75580 11.75404 7.51422 0.003928 -0.014031 -0.025409
0.72195 5.79639 8.83255 0.000631 -0.000935 -0.004231
2.66386 7.76533 0.68748 0.002899 -0.000334 0.006161
2.66966 9.74720 4.81615 -0.006234 0.012514 0.011480
4.58052 7.76381 2.09149 -0.001520 0.000717 -0.000251
4.58602 9.69372 3.44389 -0.002981 0.009727 -0.004277
2.72553 13.65510 4.69552 -0.013301 -0.048716 -0.028722
4.63707 13.59829 3.33130 0.020884 -0.018911 -0.025465
2.67246 11.59602 0.71029 -0.006300 0.001553 0.005116
2.63924 5.79371 4.78897 0.000463 0.002323 0.005453
4.59467 11.59732 2.08569 0.005511 0.010021 -0.006425
4.55453 5.77677 3.40336 0.000354 -0.001199 -0.002390
2.66590 7.78020 6.11500 0.003932 0.009915 -0.003204
2.67022 9.70038 10.17864 0.001228 -0.000095 0.000957
4.58126 7.78510 7.51322 0.000094 0.002370 0.001205
4.58826 9.75622 8.80655 -0.001352 -0.004617 -0.001381
2.66047 13.58847 10.29413 0.009164 -0.005015 0.030345
4.57150 13.64950 8.93542 0.016475 0.019094 -0.000278
2.67515 11.73764 6.10979 -0.000653 -0.016037 0.015288
2.63653 5.77590 10.21735 0.000215 -0.001290 0.003858
4.59492 11.74310 7.50799 -0.005185 -0.024901 -0.024645
4.55272 5.79617 8.83400 0.002401 -0.000336 -0.004353
4.62982 16.66818 8.02918 0.062733 -0.120648 0.053138
2.79140 15.02917 5.61248 -0.057860 -0.015837 0.022109
0.85417 14.93053 2.30790 -0.008064 0.006680 -0.003682
2.55485 4.49886 5.86932 0.004419 -0.000973 0.000506
0.63761 4.47149 2.34110 0.004258 -0.002439 -0.001087
2.76626 14.90638 0.49929 -0.019850 0.002366 0.007936
0.86406 15.10290 8.04232 -0.044485 -0.044884 0.035998
2.55306 4.46846 0.44538 0.003984 -0.002284 0.000285
0.63910 4.50464 7.74834 0.004236 -0.003217 -0.001179
6.45750 15.08850 5.60679 0.011554 -0.005812 -0.010897
4.70217 14.91183 2.28130 -0.009733 0.013457 -0.004666
6.38608 4.50264 5.87148 0.003634 -0.003317 0.000206
4.47053 4.46776 2.33985 0.003317 -0.002350 -0.000197
6.60583 14.92084 0.48130 -0.021605 0.008125 0.003384
4.53211 15.04498 8.04864 0.015384 -0.017786 0.022751
6.38649 4.47027 0.44515 0.003720 -0.002826 -0.000010
4.47012 4.50521 7.74899 0.004039 -0.003094 -0.000904
0.08944 15.02016 1.65361 0.008077 -0.008983 0.014698
7.14701 4.41986 6.52376 -0.000208 0.001204 -0.003032
1.39649 4.38376 1.68901 -0.000924 0.001969 0.001072
2.00202 15.02194 1.14931 0.015408 -0.001449 -0.006839
0.12207 15.74049 8.02053 -0.014736 -0.010466 0.012346
7.14453 4.38535 1.09886 -0.000744 0.002203 -0.003146
1.40044 4.42021 7.09704 -0.000188 0.001033 0.001340
7.20277 15.72392 5.61782 -0.021416 -0.012813 -0.014453
3.92676 15.01411 1.64030 0.006828 -0.003619 0.014470
3.31518 4.41591 6.52203 0.000310 0.003055 -0.002620
5.22871 4.38135 1.68669 -0.000572 0.003223 0.002810
5.83890 15.02320 1.13491 0.012857 -0.002782 -0.011751
3.31208 4.38167 1.09754 -0.000853 0.002567 -0.001885
5.23156 4.42213 7.09744 -0.000281 0.001106 0.002201
3.51140 18.36008 6.93683 -0.001401 -0.115050 -0.004095
3.59887 17.32159 6.86525 -0.038105 0.226465 0.044377
6.19333 17.02492 7.81900 -0.074281 -0.004721 -0.000079
2.99997 17.22157 4.20126 -0.010160 0.062795 -0.038707
4.30643 17.25019 9.48154 0.009568 0.007878 -0.022403
1.07489 16.98665 5.82465 0.043349 -0.010568 -0.051578
3.24339 20.09365 7.22311 -0.103393 0.010886 0.091874
4.42643 20.14551 6.13033 0.140614 0.083921 -0.119628
-----------------------------------------------------------------------------------
total drift: -0.024484 -0.038737 -0.026026
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4175604479 eV
energy without entropy= -444.3962425846 energy(sigma->0) = -444.41045449
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 1.708
3 0.724 0.926 0.057 1.707
4 0.723 0.931 0.062 1.717
5 0.705 0.925 0.162 1.792
6 0.709 0.927 0.150 1.787
7 0.725 0.939 0.059 1.723
8 0.706 0.916 0.148 1.770
9 0.725 0.938 0.059 1.723
10 0.706 0.917 0.148 1.772
11 0.628 0.956 0.486 2.070
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 0.923 0.060 1.707
16 0.709 0.928 0.151 1.788
17 0.705 0.924 0.161 1.790
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 0.060 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 1.789
27 0.709 0.930 0.152 1.791
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 0.152 1.792
37 0.704 0.919 0.165 1.788
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 0.954 0.484 2.066
43 1.236 2.976 0.005 4.217
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 2.939 0.010 4.194
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 4.194
52 1.247 2.936 0.009 4.192
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 2.977 0.005 4.217
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 0.136 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 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.144 0.004 0.000 0.149
74 0.959 2.264 0.008 3.231
75 1.472 3.753 0.005 5.230
76 1.474 3.751 0.006 5.231
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.230
79 1.504 3.557 0.004 5.064
80 1.506 3.545 0.004 5.055
--------------------------------------------------
tot 61.82 110.39 5.00 177.21
total amount of memory used by VASP MPI-rank0 810228. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9213. 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): 803.158
User time (sec): 801.175
System time (sec): 1.984
Elapsed time (sec): 803.259
Maximum memory used (kb): 1596076.
Average memory used (kb): N/A
Minor page faults: 180843
Major page faults: 0
Voluntary context switches: 8469