iterations/neb0_image01_iter66_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 22:57:36
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 23 2.36 3 2.36
5 0.853 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.850 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
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 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.345 0.657 0.521- 76 1.60 78 1.62 43 1.62 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 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 13 2.36 33 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.35 7 2.36 37 2.36
17 0.099 0.541 0.823- 48 1.66 16 2.35 36 2.36 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.064- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 2 2.36 24 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.606 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 0.345 0.229 0.442- 45 1.69 31 2.36 10 2.36 32 2.39
30 0.600 0.458 0.192- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 29 2.36 8 2.36 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.348 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.348 0.536 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 0.463 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 0.603 0.658 0.741- 77 1.60 75 1.62 56 1.62 74 1.69
43 0.362 0.593 0.518- 11 1.62 26 1.66
44 0.111 0.590 0.213- 59 1.01 6 1.69
45 0.334 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 0.111 0.596 0.743- 63 0.98 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.843 0.596 0.518- 66 0.98 5 1.66
52 0.614 0.589 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.592 0.594 0.743- 42 1.62 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 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 0.014 0.621 0.741- 48 0.98
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.518- 51 0.98
67 0.512 0.593 0.152- 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 0.457 0.725 0.641- 74 1.04
74 0.468 0.684 0.635- 73 1.04 11 1.69 42 1.69
75 0.807 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 0.139 0.670 0.536- 11 1.62
79 0.425 0.794 0.665- 80 1.62
80 0.580 0.796 0.563- 79 1.62
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.847966010 0.306735190 0.063430540
0.847996550 0.385088620 0.444785410
0.097778090 0.306750900 0.193309540
0.097853880 0.383014900 0.318128840
0.853474180 0.540654130 0.435066970
0.102956460 0.537082160 0.308670530
0.849917970 0.458163460 0.064741640
0.844396480 0.228885180 0.441994230
0.099024700 0.458180230 0.193101720
0.094418000 0.228226920 0.314251390
0.344750840 0.657000440 0.521161310
0.847927470 0.307362260 0.564262830
0.849188750 0.383156460 0.939040490
0.098082390 0.307485250 0.693143800
0.098969940 0.385361500 0.812104060
0.850140810 0.536909980 0.948969180
0.098860250 0.540650980 0.822743360
0.849667140 0.463863950 0.563150690
0.844354880 0.228143400 0.942673110
0.098646370 0.464082150 0.693301310
0.094382250 0.228907850 0.814930600
0.347739300 0.306639880 0.063519290
0.348316210 0.384900720 0.444359610
0.597854200 0.306653710 0.193126000
0.598452300 0.382954180 0.317701310
0.355252110 0.538841560 0.432846220
0.605504380 0.536880920 0.307219920
0.348714610 0.457830900 0.065821330
0.344541780 0.228830460 0.441939580
0.600170110 0.457995200 0.192039990
0.594475360 0.228151070 0.314086790
0.348055770 0.307286400 0.564173700
0.348475480 0.383046630 0.939311140
0.597974590 0.307403020 0.693260740
0.598808980 0.385140860 0.812730450
0.347754980 0.536490720 0.950328450
0.597318910 0.538648190 0.824947080
0.349023340 0.463283920 0.563879260
0.344223110 0.228083840 0.942784840
0.599530890 0.463453730 0.692779920
0.594280560 0.228876940 0.815052510
0.603255190 0.657733900 0.741464740
0.362166280 0.593073250 0.517962470
0.111221480 0.589562300 0.213093570
0.333656620 0.177689170 0.541560230
0.083434420 0.176580010 0.216009370
0.360993890 0.588617500 0.046262880
0.111140780 0.596406560 0.742691950
0.333395260 0.176449880 0.041049440
0.083631890 0.177883180 0.714947210
0.842940450 0.595659640 0.517654840
0.613655070 0.588949510 0.210854850
0.833553940 0.177778280 0.541719620
0.583551960 0.176461940 0.215956590
0.861835390 0.589382540 0.044289700
0.591822980 0.593706640 0.743072910
0.833592790 0.176533090 0.041011800
0.583574120 0.177875930 0.715025920
0.011536120 0.593125980 0.152751770
0.932856350 0.174503010 0.601873510
0.182415590 0.173111280 0.155814590
0.261364630 0.593231590 0.106198370
0.014254850 0.621381450 0.740884940
0.932513110 0.173168520 0.101304280
0.182967210 0.174537870 0.654856360
0.939631980 0.621006240 0.517595500
0.512430840 0.592947120 0.151825660
0.432890970 0.174396800 0.601746930
0.682489740 0.173046760 0.155713640
0.761810270 0.593324170 0.104571990
0.432388020 0.173042610 0.101258760
0.682923740 0.174590280 0.654915180
0.457094810 0.724657110 0.640552470
0.467559200 0.683750690 0.634559370
0.806583930 0.672061130 0.720944770
0.391474240 0.680279150 0.388351520
0.562101280 0.680859610 0.875425480
0.139275450 0.670236030 0.535941330
0.425154800 0.793573070 0.664934560
0.579682710 0.796161780 0.562732540
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)
0.84796601 0.30673519 0.06343054
0.84799655 0.38508862 0.44478541
0.09777809 0.30675090 0.19330954
0.09785388 0.38301490 0.31812884
0.85347418 0.54065413 0.43506697
0.10295646 0.53708216 0.30867053
0.84991797 0.45816346 0.06474164
0.84439648 0.22888518 0.44199423
0.09902470 0.45818023 0.19310172
0.09441800 0.22822692 0.31425139
0.34475084 0.65700044 0.52116131
0.84792747 0.30736226 0.56426283
0.84918875 0.38315646 0.93904049
0.09808239 0.30748525 0.69314380
0.09896994 0.38536150 0.81210406
0.85014081 0.53690998 0.94896918
0.09886025 0.54065098 0.82274336
0.84966714 0.46386395 0.56315069
0.84435488 0.22814340 0.94267311
0.09864637 0.46408215 0.69330131
0.09438225 0.22890785 0.81493060
0.34773930 0.30663988 0.06351929
0.34831621 0.38490072 0.44435961
0.59785420 0.30665371 0.19312600
0.59845230 0.38295418 0.31770131
0.35525211 0.53884156 0.43284622
0.60550438 0.53688092 0.30721992
0.34871461 0.45783090 0.06582133
0.34454178 0.22883046 0.44193958
0.60017011 0.45799520 0.19203999
0.59447536 0.22815107 0.31408679
0.34805577 0.30728640 0.56417370
0.34847548 0.38304663 0.93931114
0.59797459 0.30740302 0.69326074
0.59880898 0.38514086 0.81273045
0.34775498 0.53649072 0.95032845
0.59731891 0.53864819 0.82494708
0.34902334 0.46328392 0.56387926
0.34422311 0.22808384 0.94278484
0.59953089 0.46345373 0.69277992
0.59428056 0.22887694 0.81505251
0.60325519 0.65773390 0.74146474
0.36216628 0.59307325 0.51796247
0.11122148 0.58956230 0.21309357
0.33365662 0.17768917 0.54156023
0.08343442 0.17658001 0.21600937
0.36099389 0.58861750 0.04626288
0.11114078 0.59640656 0.74269195
0.33339526 0.17644988 0.04104944
0.08363189 0.17788318 0.71494721
0.84294045 0.59565964 0.51765484
0.61365507 0.58894951 0.21085485
0.83355394 0.17777828 0.54171962
0.58355196 0.17646194 0.21595659
0.86183539 0.58938254 0.04428970
0.59182298 0.59370664 0.74307291
0.83359279 0.17653309 0.04101180
0.58357412 0.17787593 0.71502592
0.01153612 0.59312598 0.15275177
0.93285635 0.17450301 0.60187351
0.18241559 0.17311128 0.15581459
0.26136463 0.59323159 0.10619837
0.01425485 0.62138145 0.74088494
0.93251311 0.17316852 0.10130428
0.18296721 0.17453787 0.65485636
0.93963198 0.62100624 0.51759550
0.51243084 0.59294712 0.15182566
0.43289097 0.17439680 0.60174693
0.68248974 0.17304676 0.15571364
0.76181027 0.59332417 0.10457199
0.43238802 0.17304261 0.10125876
0.68292374 0.17459028 0.65491518
0.45709481 0.72465711 0.64055247
0.46755920 0.68375069 0.63455937
0.80658393 0.67206113 0.72094477
0.39147424 0.68027915 0.38835152
0.56210128 0.68085961 0.87542548
0.13927545 0.67023603 0.53594133
0.42515480 0.79357307 0.66493456
0.57968271 0.79616178 0.56273254
position of ions in cartesian coordinates (Angst):
6.49804833 7.76843677 0.68741325
6.49828236 9.75283141 4.82025513
0.74928328 7.76883464 2.09494575
0.74986407 9.70031196 3.44764495
6.54025799 13.69271463 4.71493387
0.78896565 13.60225020 3.34514279
6.51300640 11.60353942 0.70162199
6.47069467 5.79679185 4.79000639
0.75883618 11.60396414 2.09269355
0.72353458 5.78012062 3.40562402
2.64186016 16.63932454 5.64796062
6.49775300 7.78431807 6.11506300
6.50741831 9.70389714 10.17662594
0.75161516 7.78743294 7.51177958
0.75841655 9.75974242 8.80098285
6.51471404 13.59788954 10.28422574
0.75757598 13.69263485 8.91628371
6.51108426 11.74791117 6.10301045
6.47037588 5.77800538 10.21599359
0.75593700 11.75343735 7.51348655
0.72326062 5.79736599 8.83161479
2.66476103 7.76602293 0.68837506
2.66918195 9.74807261 4.81564063
4.58141652 7.76637319 2.09295667
4.58599982 9.69877415 3.44301170
2.72233244 13.64680912 4.69086703
4.64004061 13.59715356 3.32942215
2.67223493 11.59511694 0.71332287
2.64025811 5.79540600 4.78941413
4.59916357 11.59927803 2.08118730
4.55552413 5.77819963 3.40384021
2.66718617 7.78239682 6.11409707
2.67040245 9.70111556 10.17955905
4.58233908 7.78535037 7.51304689
4.58873309 9.75415445 8.80777120
2.66488119 13.58727127 10.29895650
4.57731454 13.64191179 8.94016599
2.67460076 11.73322121 6.11090615
2.63781611 5.77649695 10.21720444
4.59426516 11.73752186 7.50783612
4.55403136 5.79658316 8.83293596
4.62280485 16.65790030 8.03544617
2.77531642 15.02029174 5.61329396
0.85230132 14.93137272 2.30935042
2.55684404 4.50019146 5.86902902
0.63936630 4.47210065 2.34094971
2.76633228 14.90744453 0.50136286
0.85168291 15.10471182 8.04874576
2.55484122 4.46880495 0.44486345
0.64087954 4.50510499 7.74806880
6.45953696 15.08579517 5.60996009
4.70250017 14.91585308 2.28508883
6.38760720 4.50244827 5.87075637
4.47181702 4.46911038 2.34037771
6.60433078 14.92682008 0.47997899
4.53519868 15.03633311 8.05287432
6.38790491 4.47091234 0.44445554
4.47198684 4.50492138 7.74892180
0.08840244 15.02162719 1.65541065
7.14857150 4.41949813 6.52265971
1.39786891 4.38425090 1.68860322
2.00286330 15.02430189 1.15089935
0.10923634 15.73723088 8.02916272
7.14594121 4.38570057 1.09786082
1.40209603 4.42038100 7.09684864
7.20049383 15.72772824 5.60931701
3.92680877 15.01709735 1.64537415
3.31728679 4.41680824 6.52128793
5.22998713 4.38261685 1.68750920
5.83782828 15.02664659 1.13327384
3.31343264 4.38251175 1.09736751
5.23331291 4.42170835 7.09748608
3.50276324 18.35281090 6.94183366
3.58295291 17.31680673 6.87688488
6.18093331 17.02075459 7.81306592
2.99990625 17.22888581 4.20866639
4.30743832 17.24358665 9.48721354
1.06728170 16.97453174 5.80813554
3.25800375 20.09819029 7.20606871
4.44216658 20.16375247 6.09847885
--------------------------------------------------------------------------------------------------------
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 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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 2354
Maximum index for augmentation-charges 4216 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2088327E+04 (-0.1160638E+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 = 21732.05946177
-Hartree energ DENC = -35915.77498383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69559584
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00343137
eigenvalues EBANDS = -537.74389124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2088.32696679 eV
energy without entropy = 2088.32353543 energy(sigma->0) = 2088.32582300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2229593E+04 (-0.2142144E+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 = 21732.05946177
-Hartree energ DENC = -35915.77498383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69559584
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00660081
eigenvalues EBANDS = -2767.33997085
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.26594338 eV
energy without entropy = -141.27254419 energy(sigma->0) = -141.26814365
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.3204879E+03 (-0.3168647E+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 = 21732.05946177
-Hartree energ DENC = -35915.77498383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69559584
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00286667
eigenvalues EBANDS = -3087.81842476
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.75386477 eV
energy without entropy = -461.75099810 energy(sigma->0) = -461.75290921
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1353274E+02 (-0.1330828E+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 = 21732.05946177
-Hartree energ DENC = -35915.77498383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69559584
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00323945
eigenvalues EBANDS = -3101.35078732
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.28660011 eV
energy without entropy = -475.28336066 energy(sigma->0) = -475.28552029
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.5401370E+00 (-0.5397407E+00)
number of electron 325.9999849 magnetization
augmentation part 12.3780643 magnetization
Broyden mixing:
rms(total) = 0.43518E+01 rms(broyden)= 0.43487E+01
rms(prec ) = 0.45614E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -35915.77498383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.69559584
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00491734
eigenvalues EBANDS = -3101.88924642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.82673709 eV
energy without entropy = -475.82181975 energy(sigma->0) = -475.82509798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1689150E+02 (-0.2419502E+02)
number of electron 325.9999847 magnetization
augmentation part 7.8894904 magnetization
Broyden mixing:
rms(total) = 0.41129E+01 rms(broyden)= 0.41109E+01
rms(prec ) = 0.45056E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5400
0.5400
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36299.43621950
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.18131668
PAW double counting = 19958.73870160 -19290.43751095
entropy T*S EENTRO = 0.05171286
eigenvalues EBANDS = -2721.97457255
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -458.93523588 eV
energy without entropy = -458.98694874 energy(sigma->0) = -458.95247350
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1756
total energy-change (2. order) : 0.9071360E+01 (-0.4162961E+01)
number of electron 325.9999884 magnetization
augmentation part 9.3993728 magnetization
Broyden mixing:
rms(total) = 0.19780E+01 rms(broyden)= 0.19756E+01
rms(prec ) = 0.20747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7731
1.1537 0.3925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36341.05051811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.54976633
PAW double counting = 23605.74722104 -22935.37379286
entropy T*S EENTRO = -0.02949586
eigenvalues EBANDS = -2671.64839208
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.86387557 eV
energy without entropy = -449.83437971 energy(sigma->0) = -449.85404362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4439824E+01 (-0.8358860E+00)
number of electron 325.9999882 magnetization
augmentation part 9.5134248 magnetization
Broyden mixing:
rms(total) = 0.11324E+01 rms(broyden)= 0.11322E+01
rms(prec ) = 0.12317E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1226
0.4302 0.9326 2.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36383.64611442
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.07436694
PAW double counting = 29040.65320140 -28371.01266818
entropy T*S EENTRO = -0.01280635
eigenvalues EBANDS = -2628.42136714
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.42405178 eV
energy without entropy = -445.41124543 energy(sigma->0) = -445.41978299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) :-0.1158527E+01 (-0.2507787E+01)
number of electron 325.9999870 magnetization
augmentation part 8.8929462 magnetization
Broyden mixing:
rms(total) = 0.99574E+00 rms(broyden)= 0.98791E+00
rms(prec ) = 0.10352E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9171
2.0076 0.9614 0.4035 0.2957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36419.61427525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.54654771
PAW double counting = 34741.74343266 -34073.19520964
entropy T*S EENTRO = 0.02675101
eigenvalues EBANDS = -2599.03116107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.58257860 eV
energy without entropy = -446.60932961 energy(sigma->0) = -446.59149560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) : 0.5226428E+00 (-0.1486330E+00)
number of electron 325.9999871 magnetization
augmentation part 8.8557766 magnetization
Broyden mixing:
rms(total) = 0.89824E+00 rms(broyden)= 0.89799E+00
rms(prec ) = 0.94568E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9692
1.7704 0.9745 0.4390 0.8310 0.8310
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36419.77664288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67446547
PAW double counting = 34867.81843739 -34199.07639505
entropy T*S EENTRO = 0.02946335
eigenvalues EBANDS = -2598.67060000
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05993575 eV
energy without entropy = -446.08939910 energy(sigma->0) = -446.06975687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1152703E+01 (-0.1802354E+00)
number of electron 325.9999872 magnetization
augmentation part 8.9665257 magnetization
Broyden mixing:
rms(total) = 0.57795E+00 rms(broyden)= 0.57764E+00
rms(prec ) = 0.61563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0876
1.6881 1.6881 1.2811 0.8873 0.4472 0.5341
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36413.94204847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80494833
PAW double counting = 33991.63404654 -33322.15915095
entropy T*S EENTRO = 0.00327552
eigenvalues EBANDS = -2603.18963953
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.90723258 eV
energy without entropy = -444.91050810 energy(sigma->0) = -444.90832442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) : 0.8694643E-01 (-0.6192735E+00)
number of electron 325.9999884 magnetization
augmentation part 9.7114433 magnetization
Broyden mixing:
rms(total) = 0.12712E+01 rms(broyden)= 0.12608E+01
rms(prec ) = 0.13919E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9930
2.3500 1.0886 1.0886 0.8265 0.8265 0.4251 0.3455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36423.39460784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.79287195
PAW double counting = 33860.25097172 -33190.31422681
entropy T*S EENTRO = -0.00830123
eigenvalues EBANDS = -2594.08832991
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.82028615 eV
energy without entropy = -444.81198492 energy(sigma->0) = -444.81751907
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.2893365E+00 (-0.1107215E+01)
number of electron 325.9999874 magnetization
augmentation part 9.0117842 magnetization
Broyden mixing:
rms(total) = 0.38418E+00 rms(broyden)= 0.36035E+00
rms(prec ) = 0.39927E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9187
2.3774 1.1393 1.1393 0.7461 0.7461 0.4631 0.4966 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36424.58076535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.98975619
PAW double counting = 34710.15438295 -34040.53162833
entropy T*S EENTRO = 0.00406324
eigenvalues EBANDS = -2593.50809435
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53094967 eV
energy without entropy = -444.53501292 energy(sigma->0) = -444.53230409
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.4287452E-02 (-0.1230529E-01)
number of electron 325.9999874 magnetization
augmentation part 8.9906092 magnetization
Broyden mixing:
rms(total) = 0.34892E+00 rms(broyden)= 0.34783E+00
rms(prec ) = 0.38836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9372
2.3424 1.1662 1.1662 0.8128 0.8128 0.6918 0.6918 0.4215 0.3291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36427.22917306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93445871
PAW double counting = 34713.71726527 -34044.08330232
entropy T*S EENTRO = 0.02090341
eigenvalues EBANDS = -2590.83672511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53523712 eV
energy without entropy = -444.55614053 energy(sigma->0) = -444.54220493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1358013E+00 (-0.2312511E-02)
number of electron 325.9999876 magnetization
augmentation part 9.0854092 magnetization
Broyden mixing:
rms(total) = 0.14713E+00 rms(broyden)= 0.14640E+00
rms(prec ) = 0.16438E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0297
2.3805 1.6172 1.6172 0.9289 0.9289 0.7435 0.7435 0.5912 0.4276 0.3188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36431.38487067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.93674666
PAW double counting = 34697.52680242 -34027.85431366
entropy T*S EENTRO = -0.02665617
eigenvalues EBANDS = -2586.53848036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.39943579 eV
energy without entropy = -444.37277963 energy(sigma->0) = -444.39055041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2641288E-02 (-0.1402588E-02)
number of electron 325.9999876 magnetization
augmentation part 9.1278938 magnetization
Broyden mixing:
rms(total) = 0.70434E-01 rms(broyden)= 0.69403E-01
rms(prec ) = 0.76584E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0831
2.5841 1.7994 1.7994 0.9995 0.9995 0.7406 0.7406 0.7525 0.7525 0.4271
0.3190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36436.30679058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04277319
PAW double counting = 34777.52193709 -34107.87714869
entropy T*S EENTRO = -0.02779272
eigenvalues EBANDS = -2581.69639135
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.40207708 eV
energy without entropy = -444.37428436 energy(sigma->0) = -444.39281284
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) :-0.1409921E-01 (-0.6921471E-02)
number of electron 325.9999877 magnetization
augmentation part 9.1684121 magnetization
Broyden mixing:
rms(total) = 0.57852E-01 rms(broyden)= 0.56149E-01
rms(prec ) = 0.61568E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1163
2.5144 2.1863 1.5841 1.5841 0.9582 0.9582 0.7823 0.7823 0.6496 0.6496
0.4270 0.3193
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36442.88616880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.21305383
PAW double counting = 34878.95164656 -34209.33907632
entropy T*S EENTRO = -0.01900698
eigenvalues EBANDS = -2575.27796056
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.41617629 eV
energy without entropy = -444.39716932 energy(sigma->0) = -444.40984063
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.5322328E-02 (-0.3911555E-03)
number of electron 325.9999877 magnetization
augmentation part 9.1589413 magnetization
Broyden mixing:
rms(total) = 0.33785E-01 rms(broyden)= 0.33776E-01
rms(prec ) = 0.37266E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0752
2.6248 1.9590 1.5584 1.5584 1.0271 1.0271 0.7887 0.7887 0.6298 0.6298
0.6391 0.4270 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36444.40759209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.23923587
PAW double counting = 34888.91888091 -34219.31729326
entropy T*S EENTRO = -0.01887971
eigenvalues EBANDS = -2573.77718633
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42149862 eV
energy without entropy = -444.40261892 energy(sigma->0) = -444.41520539
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1411289E-03 (-0.1120570E-03)
number of electron 325.9999877 magnetization
augmentation part 9.1523152 magnetization
Broyden mixing:
rms(total) = 0.18601E-01 rms(broyden)= 0.18568E-01
rms(prec ) = 0.20805E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1214
2.5304 1.9900 1.4195 1.4195 1.5395 1.0854 1.0854 1.0705 0.7497 0.7497
0.6565 0.6565 0.4270 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36445.18359871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.26695570
PAW double counting = 34904.46004013 -34234.86933471
entropy T*S EENTRO = -0.01946045
eigenvalues EBANDS = -2573.01729543
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42135749 eV
energy without entropy = -444.40189705 energy(sigma->0) = -444.41487068
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1110960E-02 (-0.4582659E-04)
number of electron 325.9999877 magnetization
augmentation part 9.1486597 magnetization
Broyden mixing:
rms(total) = 0.98356E-02 rms(broyden)= 0.97919E-02
rms(prec ) = 0.11340E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
2.4969 2.2885 1.6107 1.6107 1.5128 1.5128 0.9615 0.8819 0.8819 0.7604
0.7604 0.6516 0.6516 0.4270 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36446.25267346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28748817
PAW double counting = 34908.64613113 -34239.05811076
entropy T*S EENTRO = -0.01990626
eigenvalues EBANDS = -2571.96673326
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42246845 eV
energy without entropy = -444.40256220 energy(sigma->0) = -444.41583304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.9217293E-03 (-0.1573069E-04)
number of electron 325.9999877 magnetization
augmentation part 9.1469419 magnetization
Broyden mixing:
rms(total) = 0.74128E-02 rms(broyden)= 0.73905E-02
rms(prec ) = 0.83642E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2091
3.2274 2.5040 1.8619 1.8619 1.2273 1.2273 0.9373 0.9373 0.9909 0.9909
0.7545 0.7545 0.6623 0.6623 0.4270 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36446.89275067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29630535
PAW double counting = 34904.48423678 -34234.89667497
entropy T*S EENTRO = -0.02023774
eigenvalues EBANDS = -2571.33560491
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42339018 eV
energy without entropy = -444.40315244 energy(sigma->0) = -444.41664427
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8819371E-03 (-0.2207593E-04)
number of electron 325.9999877 magnetization
augmentation part 9.1489098 magnetization
Broyden mixing:
rms(total) = 0.10689E-01 rms(broyden)= 0.10685E-01
rms(prec ) = 0.11878E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1659
2.9524 2.2347 1.8019 1.8019 1.4267 1.1409 1.1409 1.0702 1.0702 0.7585
0.7585 0.7987 0.7987 0.6598 0.6598 0.4270 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36447.65961696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30133016
PAW double counting = 34901.91971931 -34232.33434264
entropy T*S EENTRO = -0.01996911
eigenvalues EBANDS = -2570.57272885
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42427212 eV
energy without entropy = -444.40430301 energy(sigma->0) = -444.41761575
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.4830842E-04 (-0.9462176E-05)
number of electron 325.9999877 magnetization
augmentation part 9.1446635 magnetization
Broyden mixing:
rms(total) = 0.22965E-02 rms(broyden)= 0.20536E-02
rms(prec ) = 0.24243E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
2.9020 2.0724 1.9296 1.9296 1.2785 1.2785 1.1278 0.9843 0.9843 0.9937
0.9937 0.7513 0.7513 0.7903 0.6577 0.6577 0.4270 0.3192
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36447.69951432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30494223
PAW double counting = 34904.65682118 -34235.07421379
entropy T*S EENTRO = -0.02084867
eigenvalues EBANDS = -2570.53284303
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42432043 eV
energy without entropy = -444.40347176 energy(sigma->0) = -444.41737087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.3536564E-03 (-0.2593175E-05)
number of electron 325.9999877 magnetization
augmentation part 9.1448228 magnetization
Broyden mixing:
rms(total) = 0.17993E-02 rms(broyden)= 0.17978E-02
rms(prec ) = 0.21232E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2922
3.9178 2.5716 2.5716 1.8240 1.8240 1.2190 1.1489 1.1489 1.0586 1.0586
0.9188 0.9188 0.7572 0.7572 0.3192 0.4270 0.7984 0.6560 0.6560
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36447.96726370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30753404
PAW double counting = 34906.33181760 -34236.74964518
entropy T*S EENTRO = -0.02077298
eigenvalues EBANDS = -2570.26767984
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42467409 eV
energy without entropy = -444.40390111 energy(sigma->0) = -444.41774976
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1776
total energy-change (2. order) :-0.6826994E-03 (-0.1245900E-04)
number of electron 325.9999877 magnetization
augmentation part 9.1414273 magnetization
Broyden mixing:
rms(total) = 0.57223E-02 rms(broyden)= 0.56854E-02
rms(prec ) = 0.62727E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2657
4.1103 2.6743 2.0317 1.7794 1.7794 1.7218 1.2075 1.2075 1.0270 1.0270
0.7588 0.7588 0.8516 0.8516 0.3192 0.4270 0.8581 0.6586 0.6586 0.6058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36448.86863561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.32002832
PAW double counting = 34913.55234317 -34243.97351390
entropy T*S EENTRO = -0.02129577
eigenvalues EBANDS = -2569.37561897
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42535678 eV
energy without entropy = -444.40406102 energy(sigma->0) = -444.41825820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1384
total energy-change (2. order) :-0.2654500E-04 (-0.2198602E-05)
number of electron 325.9999877 magnetization
augmentation part 9.1435345 magnetization
Broyden mixing:
rms(total) = 0.12497E-02 rms(broyden)= 0.11941E-02
rms(prec ) = 0.12608E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3381
5.1878 2.7356 2.0418 2.0418 1.9840 1.4730 1.4730 1.1319 1.1319 0.9880
0.9880 0.7563 0.7563 0.3192 0.4270 0.9418 0.8514 0.8514 0.6538 0.6538
0.7132
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36448.93051152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31559091
PAW double counting = 34910.21044364 -34240.62981452
entropy T*S EENTRO = -0.02088426
eigenvalues EBANDS = -2569.31154356
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42538333 eV
energy without entropy = -444.40449907 energy(sigma->0) = -444.41842191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1440
total energy-change (2. order) :-0.6643517E-04 (-0.2002210E-05)
number of electron 325.9999877 magnetization
augmentation part 9.1446349 magnetization
Broyden mixing:
rms(total) = 0.10141E-02 rms(broyden)= 0.99589E-03
rms(prec ) = 0.11010E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3249
5.3445 2.7909 2.0854 2.0854 2.0115 1.4930 1.4930 1.1031 1.1031 1.0075
1.0075 0.7567 0.7567 0.3192 0.4270 0.9786 0.8393 0.8393 0.6506 0.6506
0.7027 0.7027
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36448.99823996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31254016
PAW double counting = 34906.73684934 -34237.15474594
entropy T*S EENTRO = -0.02077865
eigenvalues EBANDS = -2569.24241069
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42544976 eV
energy without entropy = -444.40467111 energy(sigma->0) = -444.41852355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1409203E-04 (-0.2556906E-06)
number of electron 325.9999877 magnetization
augmentation part 9.1446775 magnetization
Broyden mixing:
rms(total) = 0.87205E-03 rms(broyden)= 0.87140E-03
rms(prec ) = 0.97261E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4044
5.9575 2.7759 2.7759 2.5457 1.7267 1.7267 1.3342 1.3342 1.0853 1.0853
0.9718 0.9718 1.1062 0.7563 0.7563 0.3192 0.4270 0.8922 0.8922 0.6545
0.6545 0.8512 0.7009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36449.01741769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31251465
PAW double counting = 34906.01164665 -34236.42915705
entropy T*S EENTRO = -0.02078201
eigenvalues EBANDS = -2569.22360439
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42546386 eV
energy without entropy = -444.40468185 energy(sigma->0) = -444.41853652
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1072
total energy-change (2. order) :-0.3118955E-04 (-0.6171239E-06)
number of electron 325.9999877 magnetization
augmentation part 9.1450831 magnetization
Broyden mixing:
rms(total) = 0.15649E-02 rms(broyden)= 0.15628E-02
rms(prec ) = 0.17395E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4175
6.4740 2.7648 2.7648 2.6585 1.8212 1.8212 1.3771 1.3771 1.0915 1.0915
1.2261 0.9819 0.9819 0.7564 0.7564 0.3192 0.4270 0.8723 0.8723 0.8212
0.6530 0.6530 0.7290 0.7290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36449.05808450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31171133
PAW double counting = 34904.88180921 -34235.29798203
entropy T*S EENTRO = -0.02071711
eigenvalues EBANDS = -2569.18356793
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42549505 eV
energy without entropy = -444.40477794 energy(sigma->0) = -444.41858934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.7016424E-05 (-0.1408461E-06)
number of electron 325.9999877 magnetization
augmentation part 9.1450831 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21732.05946177
-Hartree energ DENC = -36449.07112132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31196208
PAW double counting = 34904.89361522 -34235.30995953
entropy T*S EENTRO = -0.02078726
eigenvalues EBANDS = -2569.17054722
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.42550206 eV
energy without entropy = -444.40471480 energy(sigma->0) = -444.41857298
--------------------------------------------------------------------------------------------------------
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 -89.5771 2 -89.6260 3 -89.5770 4 -89.5913 5 -89.7148
6 -89.7382 7 -89.4528 8 -89.9225 9 -89.4580 10 -89.9147
11 -90.5547 12 -89.5526 13 -89.5929 14 -89.5544 15 -89.6297
16 -89.7171 17 -89.7208 18 -89.5648 19 -89.9144 20 -89.5692
21 -89.9232 22 -89.5745 23 -89.6332 24 -89.5754 25 -89.5902
26 -89.8666 27 -89.6917 28 -89.4340 29 -89.9233 30 -89.4384
31 -89.9141 32 -89.5555 33 -89.5909 34 -89.5561 35 -89.6361
36 -89.6780 37 -89.8541 38 -89.5932 39 -89.9136 40 -89.5949
41 -89.9222 42 -90.5371 43 -76.5751 44 -76.5884 45 -76.7155
46 -76.7207 47 -76.5178 48 -76.3203 49 -76.7203 50 -76.7175
51 -76.3031 52 -76.5315 53 -76.7147 54 -76.7190 55 -76.5541
56 -76.5604 57 -76.7201 58 -76.7146 59 -39.8076 60 -40.0237
61 -40.0549 62 -39.7480 63 -40.2524 64 -40.0533 65 -40.0265
66 -40.1704 67 -39.7179 68 -40.0267 69 -40.0542 70 -39.7188
71 -40.0549 72 -40.0231 73 -38.6517 74 -68.4596 75 -80.9088
76 -80.5956 77 -80.6107 78 -80.9802 79 -80.0187 80 -79.7719
E-fermi : -0.5324 XC(G=0): -5.5694 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2660 2.00000
2 -25.2164 2.00000
3 -24.6401 2.00000
4 -24.6293 2.00000
5 -24.2166 2.00000
6 -21.4565 2.00000
7 -21.4132 2.00000
8 -21.3506 2.00000
9 -20.9390 2.00000
10 -20.9247 2.00000
11 -20.9243 2.00000
12 -20.9204 2.00000
13 -20.9197 2.00000
14 -20.7840 2.00000
15 -20.7523 2.00000
16 -20.7182 2.00000
17 -20.6218 2.00000
18 -20.5977 2.00000
19 -20.5492 2.00000
20 -20.4843 2.00000
21 -20.4232 2.00000
22 -20.2117 2.00000
23 -16.4911 2.00000
24 -12.1054 2.00000
25 -11.4375 2.00000
26 -11.1164 2.00000
27 -11.0299 2.00000
28 -10.7342 2.00000
29 -10.7174 2.00000
30 -10.4805 2.00000
31 -10.4161 2.00000
32 -10.2184 2.00000
33 -10.1895 2.00000
34 -10.0812 2.00000
35 -10.0647 2.00000
36 -9.9758 2.00000
37 -9.9729 2.00000
38 -9.8329 2.00000
39 -9.8010 2.00000
40 -9.7836 2.00000
41 -9.5068 2.00000
42 -9.4676 2.00000
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44 -9.3732 2.00000
45 -9.2335 2.00000
46 -9.1307 2.00000
47 -9.0610 2.00000
48 -8.9009 2.00000
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50 -8.6812 2.00000
51 -8.6180 2.00000
52 -8.4872 2.00000
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55 -8.1437 2.00000
56 -8.0367 2.00000
57 -7.9182 2.00000
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61 -7.4671 2.00000
62 -7.4363 2.00000
63 -7.3700 2.00000
64 -7.3500 2.00000
65 -7.1240 2.00000
66 -7.0528 2.00000
67 -6.9865 2.00000
68 -6.8891 2.00000
69 -6.8741 2.00000
70 -6.7845 2.00000
71 -6.7251 2.00000
72 -6.6626 2.00000
73 -6.6175 2.00000
74 -6.5830 2.00000
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78 -6.3381 2.00000
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80 -6.0934 2.00000
81 -6.0323 2.00000
82 -5.9298 2.00000
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84 -5.7771 2.00000
85 -5.6104 2.00000
86 -5.5778 2.00000
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88 -5.4897 2.00000
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91 -5.3154 2.00000
92 -5.2309 2.00000
93 -5.2045 2.00000
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95 -5.0565 2.00000
96 -4.9241 2.00000
97 -4.9100 2.00000
98 -4.8279 2.00000
99 -4.7644 2.00000
100 -4.7436 2.00000
101 -4.7424 2.00000
102 -4.7326 2.00000
103 -4.5805 2.00000
104 -4.5567 2.00000
105 -4.5020 2.00000
106 -4.4523 2.00000
107 -4.4378 2.00000
108 -4.4135 2.00000
109 -4.4070 2.00000
110 -4.3748 2.00000
111 -4.3433 2.00000
112 -4.3246 2.00000
113 -4.3069 2.00000
114 -4.2675 2.00000
115 -4.2257 2.00000
116 -4.1839 2.00000
117 -4.1546 2.00000
118 -4.1468 2.00000
119 -4.0881 2.00000
120 -3.9684 2.00000
121 -3.9325 2.00000
122 -3.9108 2.00000
123 -3.8410 2.00000
124 -3.8382 2.00000
125 -3.7577 2.00000
126 -3.5326 2.00000
127 -3.4842 2.00000
128 -3.4649 2.00000
129 -3.4562 2.00000
130 -3.3712 2.00000
131 -3.3060 2.00000
132 -3.2751 2.00000
133 -3.2262 2.00000
134 -3.2070 2.00000
135 -3.1926 2.00000
136 -2.9402 2.00000
137 -2.9010 2.00000
138 -2.5390 2.00000
139 -2.4183 2.00000
140 -2.3894 2.00000
141 -2.3219 2.00000
142 -2.3054 2.00000
143 -2.2101 2.00000
144 -2.1885 2.00000
145 -2.0840 2.00000
146 -2.0747 2.00000
147 -2.0594 2.00000
148 -2.0378 2.00000
149 -1.9942 2.00000
150 -1.9867 2.00000
151 -1.9625 2.00000
152 -1.9081 2.00000
153 -1.8546 2.00000
154 -1.8321 2.00000
155 -1.7064 2.00000
156 -1.6884 2.00000
157 -1.5434 2.00000
158 -1.5314 2.00000
159 -1.4074 2.00000
160 -1.1923 2.00003
161 -1.0013 2.00451
162 -0.7348 2.05265
163 -0.4574 0.41193
164 -0.4190 0.19076
165 0.5591 -0.00000
166 0.8860 -0.00000
167 0.8912 -0.00000
168 0.9529 -0.00000
169 0.9581 -0.00000
170 0.9626 -0.00000
171 1.1317 -0.00000
172 1.1622 -0.00000
173 1.1888 -0.00000
174 1.2493 -0.00000
175 1.2966 -0.00000
176 1.4636 -0.00000
177 1.4783 -0.00000
178 1.6264 -0.00000
179 1.7769 -0.00000
180 1.8156 -0.00000
181 1.9462 -0.00000
182 1.9495 -0.00000
183 2.3200 -0.00000
184 2.3266 -0.00000
185 2.4007 -0.00000
186 2.4774 -0.00000
187 2.4820 -0.00000
188 2.5190 -0.00000
189 2.6470 -0.00000
190 2.6961 -0.00000
191 2.7056 -0.00000
192 2.7356 -0.00000
193 2.7695 -0.00000
194 2.7786 -0.00000
195 2.7907 -0.00000
196 3.0631 -0.00000
197 3.0715 -0.00000
198 3.1455 -0.00000
199 3.2318 -0.00000
200 3.4146 -0.00000
201 3.4254 -0.00000
202 3.4309 -0.00000
203 3.4560 -0.00000
204 3.4581 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2633 2.00000
2 -25.2178 2.00000
3 -24.6396 2.00000
4 -24.6289 2.00000
5 -24.2159 2.00000
6 -21.2989 2.00000
7 -21.2977 2.00000
8 -21.2658 2.00000
9 -21.2645 2.00000
10 -21.1897 2.00000
11 -21.1672 2.00000
12 -20.9385 2.00000
13 -20.7077 2.00000
14 -20.6453 2.00000
15 -20.6047 2.00000
16 -20.6036 2.00000
17 -20.5882 2.00000
18 -20.5646 2.00000
19 -20.5632 2.00000
20 -20.5471 2.00000
21 -20.3871 2.00000
22 -20.3502 2.00000
23 -16.4907 2.00000
24 -11.5814 2.00000
25 -11.5695 2.00000
26 -10.9895 2.00000
27 -10.9400 2.00000
28 -10.7799 2.00000
29 -10.6844 2.00000
30 -10.5797 2.00000
31 -10.5628 2.00000
32 -10.5373 2.00000
33 -10.4008 2.00000
34 -10.3360 2.00000
35 -10.2596 2.00000
36 -10.1243 2.00000
37 -10.0589 2.00000
38 -10.0268 2.00000
39 -9.9892 2.00000
40 -9.5961 2.00000
41 -9.5677 2.00000
42 -9.4262 2.00000
43 -9.3692 2.00000
44 -9.2980 2.00000
45 -9.2373 2.00000
46 -9.1356 2.00000
47 -9.1330 2.00000
48 -9.0980 2.00000
49 -9.0575 2.00000
50 -8.5836 2.00000
51 -8.4575 2.00000
52 -8.4020 2.00000
53 -8.2012 2.00000
54 -8.1983 2.00000
55 -8.1150 2.00000
56 -8.0462 2.00000
57 -7.9857 2.00000
58 -7.8183 2.00000
59 -7.6082 2.00000
60 -7.3590 2.00000
61 -7.3244 2.00000
62 -7.2702 2.00000
63 -7.2644 2.00000
64 -7.1762 2.00000
65 -7.1478 2.00000
66 -7.1246 2.00000
67 -7.0047 2.00000
68 -6.9037 2.00000
69 -6.8862 2.00000
70 -6.6179 2.00000
71 -6.6152 2.00000
72 -6.5113 2.00000
73 -6.4197 2.00000
74 -6.3967 2.00000
75 -6.2924 2.00000
76 -6.1478 2.00000
77 -5.9655 2.00000
78 -5.8411 2.00000
79 -5.8098 2.00000
80 -5.7938 2.00000
81 -5.7479 2.00000
82 -5.7279 2.00000
83 -5.6478 2.00000
84 -5.6359 2.00000
85 -5.6008 2.00000
86 -5.5065 2.00000
87 -5.4358 2.00000
88 -5.4118 2.00000
89 -5.2520 2.00000
90 -5.2098 2.00000
91 -5.1971 2.00000
92 -5.1794 2.00000
93 -5.1165 2.00000
94 -5.1060 2.00000
95 -5.0979 2.00000
96 -4.9677 2.00000
97 -4.9453 2.00000
98 -4.9320 2.00000
99 -4.8939 2.00000
100 -4.8430 2.00000
101 -4.7776 2.00000
102 -4.7532 2.00000
103 -4.7287 2.00000
104 -4.6916 2.00000
105 -4.6608 2.00000
106 -4.6334 2.00000
107 -4.5674 2.00000
108 -4.5103 2.00000
109 -4.4383 2.00000
110 -4.3757 2.00000
111 -4.3531 2.00000
112 -4.3440 2.00000
113 -4.3155 2.00000
114 -4.3022 2.00000
115 -4.2483 2.00000
116 -4.2248 2.00000
117 -4.2067 2.00000
118 -4.1117 2.00000
119 -4.0853 2.00000
120 -4.0415 2.00000
121 -3.9807 2.00000
122 -3.9586 2.00000
123 -3.8545 2.00000
124 -3.8097 2.00000
125 -3.7277 2.00000
126 -3.6979 2.00000
127 -3.6503 2.00000
128 -3.6425 2.00000
129 -3.5790 2.00000
130 -3.5662 2.00000
131 -3.4448 2.00000
132 -3.3999 2.00000
133 -3.2303 2.00000
134 -3.1960 2.00000
135 -3.1101 2.00000
136 -3.0857 2.00000
137 -3.0098 2.00000
138 -3.0065 2.00000
139 -2.8518 2.00000
140 -2.8350 2.00000
141 -2.8255 2.00000
142 -2.7814 2.00000
143 -2.6669 2.00000
144 -2.6211 2.00000
145 -2.5354 2.00000
146 -2.4632 2.00000
147 -2.3964 2.00000
148 -2.3207 2.00000
149 -2.1730 2.00000
150 -2.0751 2.00000
151 -2.0719 2.00000
152 -1.9755 2.00000
153 -1.9619 2.00000
154 -1.9287 2.00000
155 -1.9159 2.00000
156 -1.7862 2.00000
157 -1.7763 2.00000
158 -1.6942 2.00000
159 -1.6684 2.00000
160 -1.6129 2.00000
161 -1.5982 2.00000
162 -1.4603 2.00000
163 -1.4477 2.00000
164 -0.4561 0.40340
165 0.6251 -0.00000
166 0.6320 -0.00000
167 1.0994 -0.00000
168 1.1009 -0.00000
169 1.8023 -0.00000
170 1.8130 -0.00000
171 1.8594 -0.00000
172 1.8667 -0.00000
173 1.8880 -0.00000
174 1.8946 -0.00000
175 2.0453 -0.00000
176 2.0510 -0.00000
177 2.2437 -0.00000
178 2.2556 -0.00000
179 2.4374 -0.00000
180 2.4483 -0.00000
181 2.5134 -0.00000
182 2.5183 -0.00000
183 2.6165 -0.00000
184 2.6282 -0.00000
185 2.6367 -0.00000
186 2.6517 -0.00000
187 2.6540 -0.00000
188 2.6673 -0.00000
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190 2.8593 -0.00000
191 2.8902 -0.00000
192 2.9012 -0.00000
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195 3.5906 -0.00000
196 3.5965 -0.00000
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200 3.7475 -0.00000
201 3.7601 -0.00000
202 3.7669 -0.00000
203 3.8747 -0.00000
204 3.8857 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2654 2.00000
2 -25.2158 2.00000
3 -24.6398 2.00000
4 -24.6292 2.00000
5 -24.2164 2.00000
6 -21.4399 2.00000
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13 -20.9200 2.00000
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26 -11.2250 2.00000
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106 -4.5275 2.00000
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108 -4.5004 2.00000
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112 -4.3014 2.00000
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124 -3.7092 2.00000
125 -3.3904 2.00000
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128 -3.3210 2.00000
129 -3.2082 2.00000
130 -3.1982 2.00000
131 -3.1795 2.00000
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135 -2.9033 2.00000
136 -2.8918 2.00000
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138 -2.6934 2.00000
139 -2.5872 2.00000
140 -2.5432 2.00000
141 -2.5215 2.00000
142 -2.4643 2.00000
143 -2.4339 2.00000
144 -2.4132 2.00000
145 -2.3792 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27740.79220-33135.72086 27126.92258 54.43714 -55.97087 -159.24164
Hartree 32152.85193-26868.99311 31164.95145 49.13227 -55.57698 -99.86319
E(xc) -1327.81560 -1329.47549 -1327.29552 0.03780 0.03752 -0.21347
Local -64136.09280 55725.66418-62524.99153 -113.31125 112.08974 233.75264
n-local 898.42354 907.25581 907.84955 -1.44797 0.06735 -0.16205
augment -27.47027 -17.22321 -25.02652 0.39323 0.21039 5.49281
Kinetic 4551.68576 4555.59025 4513.00598 10.35647 -1.17521 18.73804
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0685883 -18.3457750 -20.0273568 -0.4023148 -0.3180604 -1.4968668
in kB -2.3375192 -13.9750261 -15.2559831 -0.3064662 -0.2422848 -1.1402490
external PRESSURE = -10.5228428 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.403E+02 -.853E+02 0.316E+02 -.455E+02 0.861E+02 -.361E+02 0.513E+01 -.851E+00 0.453E+01 0.372E-04 -.125E-02 0.885E-05
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.353E+02 -.527E+01 0.809E+00 -.466E+01 -.733E-06 0.762E-03 0.164E-04
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.850E+00 0.470E+01 0.134E-05 0.630E-03 -.426E-04
0.421E+02 -.854E+02 -.289E+02 -.472E+02 0.864E+02 0.334E+02 0.512E+01 -.104E+01 -.449E+01 -.248E-05 -.123E-02 -.769E-06
0.446E+02 -.117E+03 -.170E+02 -.508E+02 0.123E+03 0.167E+02 0.611E+01 -.552E+01 0.312E+00 -.196E-03 -.131E-02 0.139E-03
-.415E+02 0.108E+03 -.311E+02 0.468E+02 -.109E+03 0.358E+02 -.529E+01 0.831E+00 -.471E+01 0.359E-04 0.620E-03 0.140E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.109E+03 -.352E+02 -.527E+01 0.822E+00 0.466E+01 0.938E-05 0.754E-03 0.340E-04
-.419E+02 -.116E+03 0.181E+02 0.479E+02 0.121E+03 -.180E+02 -.596E+01 -.547E+01 -.151E+00 0.132E-03 -.139E-02 -.100E-03
0.382E+02 -.820E+02 0.300E+02 -.434E+02 0.829E+02 -.344E+02 0.518E+01 -.929E+00 0.440E+01 -.124E-03 -.121E-02 -.113E-03
-.412E+02 0.108E+03 -.307E+02 0.464E+02 -.109E+03 0.354E+02 -.527E+01 0.813E+00 -.467E+01 -.154E-05 0.761E-03 0.191E-04
-.416E+02 0.109E+03 0.312E+02 0.469E+02 -.109E+03 -.359E+02 -.530E+01 0.840E+00 0.471E+01 0.220E-05 0.630E-03 -.424E-04
0.350E+02 -.845E+02 -.330E+02 -.400E+02 0.854E+02 0.375E+02 0.506E+01 -.909E+00 -.443E+01 0.142E-04 -.122E-02 -.614E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.109E+03 0.358E+02 -.530E+01 0.839E+00 -.470E+01 -.545E-05 0.621E-03 -.206E-04
-.412E+02 0.108E+03 0.306E+02 0.465E+02 -.108E+03 -.352E+02 -.527E+01 0.811E+00 0.466E+01 -.482E-04 0.755E-03 0.801E-04
0.101E+02 -.141E+03 -.822E+01 -.107E+02 0.148E+03 0.865E+01 0.507E+00 -.671E+01 -.416E+00 -.217E-03 -.340E-02 0.248E-03
0.921E+01 -.488E+03 -.860E+01 -.896E+01 0.485E+03 0.846E+01 -.262E+00 0.312E+01 0.151E+00 -.250E-03 -.109E-01 0.464E-03
-.206E+03 -.747E+03 -.502E+02 0.247E+03 0.760E+03 0.433E+02 -.410E+02 -.131E+02 0.693E+01 0.248E-03 -.109E-01 0.201E-02
-.544E+02 -.772E+03 0.322E+03 0.656E+02 0.791E+03 -.365E+03 -.111E+02 -.187E+02 0.428E+02 -.859E-03 -.104E-01 -.229E-02
0.507E+02 -.779E+03 -.323E+03 -.604E+02 0.798E+03 0.366E+03 0.977E+01 -.183E+02 -.432E+02 0.739E-03 -.968E-02 0.230E-02
0.202E+03 -.745E+03 0.572E+02 -.243E+03 0.757E+03 -.521E+02 0.409E+02 -.125E+02 -.509E+01 0.474E-04 -.111E-01 -.116E-02
0.193E+03 -.697E+03 -.192E+03 -.205E+03 0.702E+03 0.203E+03 0.121E+02 -.560E+01 -.114E+02 -.156E-01 -.217E-02 0.162E-01
-.206E+03 -.676E+03 0.210E+03 0.218E+03 0.679E+03 -.222E+03 -.123E+02 -.282E+01 0.115E+02 0.151E-01 -.142E-03 -.147E-01
-----------------------------------------------------------------------------------------------
-.747E+02 0.587E-01 0.565E+00 0.284E-13 0.205E-11 0.114E-12 0.746E+02 0.143E-01 -.572E+00 -.136E-02 -.108E+00 0.329E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49805 7.76844 0.68741 0.002763 -0.001846 0.002229
6.49828 9.75283 4.82026 -0.002441 -0.003559 -0.000053
0.74928 7.76883 2.09495 -0.000718 -0.003283 -0.003401
0.74986 9.70031 3.44764 -0.000270 -0.008214 0.000788
6.54026 13.69271 4.71493 -0.006078 -0.012850 -0.013643
0.78897 13.60225 3.34514 0.002797 0.003538 0.006092
6.51301 11.60354 0.70162 -0.003590 -0.006951 0.003383
6.47069 5.79679 4.79001 0.003131 0.000698 0.001635
0.75884 11.60396 2.09269 0.010546 -0.000385 0.002275
0.72353 5.78012 3.40562 0.002148 0.001369 -0.002133
2.64186 16.63932 5.64796 0.011549 0.019689 0.045066
6.49775 7.78432 6.11506 0.003147 -0.000892 0.001189
6.50742 9.70390 10.17663 0.001354 -0.012538 -0.003929
0.75162 7.78743 7.51178 0.000424 -0.003568 -0.002617
0.75842 9.75974 8.80098 0.003349 -0.002031 0.004785
6.51471 13.59789 10.28423 0.002610 0.000965 -0.003113
0.75758 13.69263 8.91628 -0.000579 0.024726 -0.015229
6.51108 11.74791 6.10301 0.001009 0.001515 0.010043
6.47038 5.77801 10.21599 0.003400 0.004827 0.002739
0.75594 11.75344 7.51349 0.001885 0.010903 -0.001580
0.72326 5.79737 8.83161 0.001796 -0.000451 -0.000035
2.66476 7.76602 0.68838 0.001139 -0.000104 0.004831
2.66918 9.74807 4.81564 0.000565 0.001709 -0.001073
4.58142 7.76637 2.09296 0.001731 -0.000583 -0.005595
4.58600 9.69877 3.44301 0.002285 -0.006004 -0.001112
2.72233 13.64681 4.69087 0.001082 -0.004766 0.005293
4.64004 13.59715 3.32942 -0.008966 0.003632 0.005218
2.67223 11.59512 0.71332 0.004489 0.001474 -0.008080
2.64026 5.79541 4.78941 0.001166 -0.002504 0.000986
4.59916 11.59928 2.08119 -0.006970 0.006764 0.011517
4.55552 5.77820 3.40384 0.002529 0.003570 -0.000946
2.66719 7.78240 6.11410 0.002290 -0.003791 0.003290
2.67040 9.70112 10.17956 0.001035 -0.004776 -0.000363
4.58234 7.78535 7.51305 0.001455 -0.000753 -0.002147
4.58873 9.75415 8.80777 -0.001514 -0.000955 0.002183
2.66488 13.58727 10.29896 -0.003666 0.007114 -0.001160
4.57731 13.64191 8.94017 -0.006948 0.001366 0.000198
2.67460 11.73322 6.11091 -0.000784 0.009289 0.005732
2.63782 5.77650 10.21720 0.001229 0.001039 0.002245
4.59427 11.73752 7.50784 -0.001589 0.004793 -0.005157
4.55403 5.79658 8.83294 0.001945 -0.002279 0.000298
4.62280 16.65790 8.03545 -0.024410 0.028101 -0.052437
2.77532 15.02029 5.61329 0.005363 -0.041539 -0.009049
0.85230 14.93137 2.30935 0.001705 -0.004121 0.004468
2.55684 4.50019 5.86903 -0.000154 -0.001131 -0.000064
0.63937 4.47210 2.34095 0.000227 0.001892 0.001167
2.76633 14.90744 0.50136 0.006242 -0.003743 -0.001638
0.85168 15.10471 8.04875 0.091335 -0.113655 0.023385
2.55484 4.46880 0.44486 0.000552 0.000094 -0.002143
0.64088 4.50510 7.74807 -0.000325 0.001684 0.000705
6.45954 15.08580 5.60996 0.033051 0.039508 -0.000859
4.70250 14.91585 2.28509 0.004441 -0.004716 0.003624
6.38761 4.50245 5.87076 0.000140 0.000484 -0.000933
4.47182 4.46911 2.34038 0.000387 0.002881 0.001601
6.60433 14.92682 0.47998 -0.001282 -0.002781 -0.003325
4.53520 15.03633 8.05287 -0.014591 -0.044157 0.007087
6.38790 4.47091 0.44446 0.000928 0.003612 -0.002811
4.47199 4.50492 7.74892 -0.000218 -0.001808 0.000953
0.08840 15.02163 1.65541 -0.005235 0.004933 0.000480
7.14857 4.41950 6.52266 0.002975 -0.000208 0.000222
1.39787 4.38425 1.68860 0.002650 0.001840 0.000167
2.00286 15.02430 1.15090 -0.002652 -0.004171 -0.001306
0.10924 15.73723 8.02916 -0.117061 0.076600 0.003132
7.14594 4.38570 1.09786 0.001835 0.001265 -0.000880
1.40210 4.42038 7.09685 0.003135 0.001125 -0.000364
7.20049 15.72773 5.60932 -0.040677 -0.026313 -0.004048
3.92681 15.01710 1.64537 -0.000682 0.003678 0.002419
3.31729 4.41681 6.52129 0.003286 0.001245 0.000856
5.22999 4.38262 1.68751 0.001918 0.001619 0.000190
5.83783 15.02665 1.13327 -0.001215 0.007016 0.002236
3.31343 4.38251 1.09737 0.002324 0.001072 -0.000552
5.23331 4.42171 7.09749 0.002621 -0.000373 -0.000386
3.50276 18.35281 6.94183 -0.012453 0.028132 0.006917
3.58295 17.31681 6.87688 -0.016805 -0.034331 0.015853
6.18093 17.02075 7.81307 -0.007584 0.004623 0.003154
2.99991 17.22889 4.20867 0.014400 0.004449 -0.018347
4.30744 17.24359 9.48721 -0.001703 -0.010141 0.009744
1.06728 16.97453 5.80814 0.007340 0.000434 -0.012980
3.25800 20.09819 7.20607 0.015417 -0.001817 -0.018451
4.44217 20.16375 6.09848 0.014037 0.052817 -0.008436
-----------------------------------------------------------------------------------
total drift: -0.025466 -0.034741 -0.003582
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.4255020630 eV
energy without entropy= -444.4047148007 energy(sigma->0) = -444.41857298
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.925 0.057 1.706
2 0.723 0.925 0.061 1.709
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.717
5 0.704 0.926 0.163 1.793
6 0.709 0.928 0.151 1.788
7 0.725 0.941 0.060 1.725
8 0.706 0.915 0.148 1.770
9 0.725 0.940 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.628 0.955 0.484 2.067
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.926 0.057 1.708
15 0.723 0.924 0.061 1.708
16 0.709 0.930 0.151 1.790
17 0.705 0.924 0.162 1.791
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.919 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 0.925 0.061 1.709
24 0.724 0.925 0.057 1.706
25 0.723 0.931 0.062 1.717
26 0.704 0.918 0.164 1.786
27 0.709 0.929 0.152 1.790
28 0.725 0.942 0.060 1.726
29 0.706 0.916 0.148 1.770
30 0.725 0.941 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 0.061 1.708
36 0.709 0.930 0.152 1.791
37 0.704 0.919 0.165 1.789
38 0.724 0.921 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.724 0.921 0.056 1.701
41 0.706 0.916 0.148 1.770
42 0.627 0.955 0.486 2.068
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 4.187
47 1.247 2.935 0.009 4.192
48 1.245 2.942 0.010 4.196
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.940 0.010 4.195
52 1.247 2.935 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.247 2.933 0.009 4.189
56 1.235 2.978 0.005 4.218
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.148 0.006 0.000 0.154
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.146 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.145 0.004 0.000 0.150
74 0.959 2.263 0.008 3.230
75 1.472 3.754 0.005 5.231
76 1.474 3.750 0.006 5.230
77 1.474 3.750 0.006 5.230
78 1.472 3.754 0.005 5.231
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.053
--------------------------------------------------
tot 61.82 110.40 5.01 177.23
total amount of memory used by VASP MPI-rank0 810224. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9209. 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): 794.082
User time (sec): 791.710
System time (sec): 2.372
Elapsed time (sec): 794.291
Maximum memory used (kb): 1580088.
Average memory used (kb): N/A
Minor page faults: 181749
Major page faults: 0
Voluntary context switches: 9625