iterations/neb0_image01_iter10_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 10:10:32
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 0.854 0.541 0.435- 51 1.66 6 2.35 27 2.35 18 2.39
6 0.103 0.537 0.309- 44 1.69 5 2.35 26 2.36 9 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
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 28 2.36 6 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 0.349 0.657 0.521- 78 1.61 76 1.61 43 1.63 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 33 2.36 13 2.36 20 2.37
16 0.850 0.537 0.949- 55 1.69 17 2.34 7 2.36 37 2.36
17 0.098 0.540 0.823- 48 1.66 16 2.34 36 2.36 20 2.39
18 0.850 0.464 0.563- 20 2.37 2 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 41 2.36 21 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.37 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.348 0.385 0.444- 32 2.36 4 2.36 25 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.598 0.383 0.318- 30 2.34 24 2.36 2 2.36 23 2.36
26 0.355 0.539 0.433- 43 1.66 27 2.35 6 2.36 38 2.38
27 0.605 0.537 0.307- 52 1.68 26 2.35 5 2.35 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.599 0.458 0.193- 25 2.34 27 2.36 7 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.36 29 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 15 2.36 22 2.36 35 2.36
34 0.598 0.307 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.385 0.813- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.347 0.536 0.950- 47 1.68 37 2.35 28 2.35 17 2.36
37 0.597 0.539 0.825- 56 1.66 36 2.35 16 2.36 40 2.38
38 0.349 0.463 0.564- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.693- 38 2.37 35 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.604 0.658 0.741- 77 1.60 75 1.62 56 1.63 74 1.69
43 0.362 0.593 0.519- 11 1.63 26 1.66
44 0.112 0.590 0.213- 59 1.01 6 1.69
45 0.333 0.178 0.542- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.111 0.596 0.743- 63 0.99 17 1.66
49 0.333 0.176 0.041- 71 1.00 39 1.69
50 0.083 0.178 0.715- 65 1.01 21 1.69
51 0.842 0.596 0.517- 66 0.98 5 1.66
52 0.614 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.583 0.176 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.69
56 0.591 0.594 0.743- 42 1.63 37 1.66
57 0.833 0.176 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.153- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.017 0.622 0.738- 48 0.99
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.940 0.621 0.519- 51 0.98
67 0.512 0.593 0.151- 52 1.01
68 0.432 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 0.459 0.726 0.640- 74 1.02
74 0.471 0.686 0.633- 73 1.02 11 1.69 42 1.69
75 0.808 0.672 0.721- 42 1.62
76 0.391 0.680 0.386- 11 1.61
77 0.562 0.681 0.875- 42 1.60
78 0.145 0.670 0.538- 11 1.61
79 0.421 0.793 0.668- 80 1.63
80 0.578 0.796 0.567- 79 1.63
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)
0.847799970 0.306652770 0.063447320
0.848076970 0.385025140 0.444673890
0.097615080 0.306684990 0.193216210
0.098022590 0.382903760 0.318107070
0.853687390 0.540564700 0.434566980
0.103326100 0.537074250 0.308575540
0.849169730 0.457882790 0.065186620
0.844116620 0.228833500 0.441966480
0.099025220 0.458104800 0.193077970
0.094187560 0.228205960 0.314288400
0.349011890 0.657303750 0.521448980
0.847603180 0.307309650 0.564204900
0.849077210 0.383014920 0.938939130
0.097685860 0.307372360 0.693097700
0.098890530 0.385287600 0.812022430
0.849769730 0.536551620 0.949109990
0.097783860 0.539958300 0.823256030
0.849706610 0.463859550 0.562928100
0.844103860 0.228091630 0.942791630
0.098731240 0.463948940 0.692940400
0.094090970 0.228856820 0.815060910
0.347539740 0.306608850 0.063469030
0.348426450 0.384767010 0.444340410
0.597674180 0.306538550 0.192970510
0.598466170 0.382757050 0.317724150
0.355329100 0.538736290 0.432948170
0.605338230 0.536877380 0.307259230
0.348609800 0.457794360 0.065577540
0.344317820 0.228738330 0.441930500
0.599448630 0.457900060 0.192502230
0.594244640 0.228040160 0.313994510
0.347777860 0.307176680 0.564266420
0.348412710 0.382980010 0.939106390
0.597730470 0.307371600 0.693244190
0.598776290 0.385166950 0.812624160
0.347409420 0.536463370 0.949949540
0.597099730 0.538877650 0.824503370
0.349195990 0.463196220 0.563692140
0.343955000 0.228056320 0.942850970
0.599588060 0.463543350 0.692569960
0.594039360 0.228857680 0.815174200
0.603623560 0.658290490 0.740514850
0.361903390 0.593075780 0.518720750
0.111626880 0.589513230 0.212867550
0.333249300 0.177603530 0.541622080
0.083129180 0.176546690 0.216057620
0.360571970 0.588610580 0.046002400
0.111297970 0.595814460 0.742917020
0.333083050 0.176416960 0.041113010
0.083307670 0.177849240 0.714998600
0.842321860 0.595808950 0.516917020
0.613924390 0.588659860 0.209967830
0.833270330 0.177770040 0.541851080
0.583329960 0.176345240 0.215863240
0.862060330 0.589092270 0.044346970
0.591370210 0.594145740 0.742651130
0.833351760 0.176463760 0.041106770
0.583223220 0.177884360 0.715041220
0.011744540 0.593086800 0.152587890
0.932566830 0.174522860 0.602055040
0.182136180 0.173072670 0.155876870
0.261092240 0.593140750 0.106183790
0.016843590 0.622496700 0.738124290
0.932212890 0.173141100 0.101487730
0.182644050 0.174524040 0.654887590
0.939661340 0.620873100 0.519008140
0.512412260 0.592794670 0.151109130
0.432435550 0.174351250 0.601882670
0.682224550 0.172953940 0.155539660
0.762054150 0.593041780 0.104722910
0.432134310 0.172985710 0.101280880
0.682562090 0.174615700 0.654894410
0.458564270 0.725955750 0.640408480
0.470960530 0.685823780 0.633381110
0.807946240 0.672120810 0.721120220
0.390602070 0.680397940 0.385901140
0.561907930 0.681025990 0.874864330
0.144622380 0.670455010 0.537643730
0.420880830 0.793124920 0.668273330
0.578326990 0.796102230 0.566854580
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)
0.84779997 0.30665277 0.06344732
0.84807697 0.38502514 0.44467389
0.09761508 0.30668499 0.19321621
0.09802259 0.38290376 0.31810707
0.85368739 0.54056470 0.43456698
0.10332610 0.53707425 0.30857554
0.84916973 0.45788279 0.06518662
0.84411662 0.22883350 0.44196648
0.09902522 0.45810480 0.19307797
0.09418756 0.22820596 0.31428840
0.34901189 0.65730375 0.52144898
0.84760318 0.30730965 0.56420490
0.84907721 0.38301492 0.93893913
0.09768586 0.30737236 0.69309770
0.09889053 0.38528760 0.81202243
0.84976973 0.53655162 0.94910999
0.09778386 0.53995830 0.82325603
0.84970661 0.46385955 0.56292810
0.84410386 0.22809163 0.94279163
0.09873124 0.46394894 0.69294040
0.09409097 0.22885682 0.81506091
0.34753974 0.30660885 0.06346903
0.34842645 0.38476701 0.44434041
0.59767418 0.30653855 0.19297051
0.59846617 0.38275705 0.31772415
0.35532910 0.53873629 0.43294817
0.60533823 0.53687738 0.30725923
0.34860980 0.45779436 0.06557754
0.34431782 0.22873833 0.44193050
0.59944863 0.45790006 0.19250223
0.59424464 0.22804016 0.31399451
0.34777786 0.30717668 0.56426642
0.34841271 0.38298001 0.93910639
0.59773047 0.30737160 0.69324419
0.59877629 0.38516695 0.81262416
0.34740942 0.53646337 0.94994954
0.59709973 0.53887765 0.82450337
0.34919599 0.46319622 0.56369214
0.34395500 0.22805632 0.94285097
0.59958806 0.46354335 0.69256996
0.59403936 0.22885768 0.81517420
0.60362356 0.65829049 0.74051485
0.36190339 0.59307578 0.51872075
0.11162688 0.58951323 0.21286755
0.33324930 0.17760353 0.54162208
0.08312918 0.17654669 0.21605762
0.36057197 0.58861058 0.04600240
0.11129797 0.59581446 0.74291702
0.33308305 0.17641696 0.04111301
0.08330767 0.17784924 0.71499860
0.84232186 0.59580895 0.51691702
0.61392439 0.58865986 0.20996783
0.83327033 0.17777004 0.54185108
0.58332996 0.17634524 0.21586324
0.86206033 0.58909227 0.04434697
0.59137021 0.59414574 0.74265113
0.83335176 0.17646376 0.04110677
0.58322322 0.17788436 0.71504122
0.01174454 0.59308680 0.15258789
0.93256683 0.17452286 0.60205504
0.18213618 0.17307267 0.15587687
0.26109224 0.59314075 0.10618379
0.01684359 0.62249670 0.73812429
0.93221289 0.17314110 0.10148773
0.18264405 0.17452404 0.65488759
0.93966134 0.62087310 0.51900814
0.51241226 0.59279467 0.15110913
0.43243555 0.17435125 0.60188267
0.68222455 0.17295394 0.15553966
0.76205415 0.59304178 0.10472291
0.43213431 0.17298571 0.10128088
0.68256209 0.17461570 0.65489441
0.45856427 0.72595575 0.64040848
0.47096053 0.68582378 0.63338111
0.80794624 0.67212081 0.72112022
0.39060207 0.68039794 0.38590114
0.56190793 0.68102599 0.87486433
0.14462238 0.67045501 0.53764373
0.42088083 0.79312492 0.66827333
0.57832699 0.79610223 0.56685458
position of ions in cartesian coordinates (Angst):
6.49677595 7.76634938 0.68759510
6.49889863 9.75122370 4.81904656
0.74803412 7.76716539 2.09393430
0.75115691 9.69749721 3.44740903
6.54189184 13.69044971 4.70951535
0.79179824 13.60204987 3.34411336
6.50727256 11.59643112 0.70644435
6.46855007 5.79548299 4.78970566
0.75884016 11.60205379 2.09243616
0.72176869 5.77958978 3.40602511
2.67451301 16.64700623 5.65107817
6.49526793 7.78298566 6.11443519
6.50656357 9.70031247 10.17552748
0.74857651 7.78457386 7.51127998
0.75780802 9.75787082 8.80009820
6.51187042 13.58881364 10.28575173
0.74932750 13.67509190 8.92183964
6.51138672 11.74779974 6.10059818
6.46845229 5.77669424 10.21727802
0.75658737 11.75006364 7.50957528
0.72102851 5.79607359 8.83302700
2.66323178 7.76523706 0.68783038
2.67002673 9.74468625 4.81543255
4.58003701 7.76345663 2.09127159
4.58610611 9.69378160 3.44325922
2.72292243 13.64414303 4.69197188
4.63876739 13.59706390 3.32984816
2.67143176 11.59419152 0.71068085
2.63854189 5.79307269 4.78931573
4.59363480 11.59686850 2.08619672
4.55375610 5.77539070 3.40284014
2.66505652 7.77961803 6.11510190
2.66992144 9.69942833 10.17734012
4.58046836 7.78455462 7.51286753
4.58848259 9.75481521 8.80661930
2.66223313 13.58657860 10.29485015
4.57563494 13.64772314 8.93535739
2.67592379 11.73100011 6.10887828
2.63576156 5.77579997 10.21792110
4.59470326 11.73979159 7.50556072
4.55218302 5.79609538 8.83425475
4.62562770 16.67199661 8.02515196
2.77330187 15.02035582 5.62151164
0.85540794 14.93012997 2.30690098
2.55372271 4.49802252 5.86969930
0.63702722 4.47125678 2.34147260
2.76309906 14.90726927 0.49853997
0.85288747 15.08971618 8.05118490
2.55244872 4.46797121 0.44555238
0.63839501 4.50424542 7.74862573
6.45479665 15.08957663 5.60196414
4.70456399 14.90851735 2.27547597
6.38543387 4.50223959 5.87218104
4.47011582 4.46615482 2.33936606
6.60605451 14.91946865 0.48059964
4.53172906 15.04745384 8.04830339
6.38605787 4.46915648 0.44548475
4.46929786 4.50513488 7.74908761
0.08999958 15.02063491 1.65363464
7.14635287 4.42000086 6.52462700
1.39572776 4.38327305 1.68927817
2.00077594 15.02200126 1.15074134
0.12907411 15.76547592 7.99924484
7.14364060 4.38500613 1.09984892
1.39961962 4.42003074 7.09718708
7.20071881 15.72435631 5.62462616
3.92666639 15.01323637 1.63760893
3.31379686 4.41565463 6.52275898
5.22795495 4.38026608 1.68562374
5.83969716 15.01949473 1.13490940
3.31148843 4.38107069 1.09760723
5.23054155 4.42235214 7.09726099
3.51402386 18.38570052 6.94027320
3.60901764 17.36931022 6.86411577
6.19137283 17.02226606 7.81496732
2.99322272 17.23189431 4.18211099
4.30595666 17.24780043 9.48113221
1.10825576 16.98007767 5.82658489
3.22525189 20.08684035 7.24225183
4.43177756 20.16224430 6.14315047
--------------------------------------------------------------------------------------------------------
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 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. 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 2359
Maximum index for augmentation-charges 4212 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2087249E+04 (-0.1160497E+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 = 21686.85976112
-Hartree energ DENC = -35872.98059093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60441474
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00218061
eigenvalues EBANDS = -536.32386369
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2087.24925474 eV
energy without entropy = 2087.24707413 energy(sigma->0) = 2087.24852787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2228072E+04 (-0.2140738E+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 = 21686.85976112
-Hartree energ DENC = -35872.98059093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60441474
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00659931
eigenvalues EBANDS = -2764.39998445
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.82244732 eV
energy without entropy = -140.82904663 energy(sigma->0) = -140.82464709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.3209447E+03 (-0.3171928E+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 = 21686.85976112
-Hartree energ DENC = -35872.98059093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60441474
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.00323841
eigenvalues EBANDS = -3085.33482147
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -461.76712206 eV
energy without entropy = -461.76388365 energy(sigma->0) = -461.76604259
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1365598E+02 (-0.1343503E+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 = 21686.85976112
-Hartree energ DENC = -35872.98059093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60441474
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01762781
eigenvalues EBANDS = -3098.97641657
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.42310656 eV
energy without entropy = -475.40547875 energy(sigma->0) = -475.41723062
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.5008366E+00 (-0.5005164E+00)
number of electron 325.9999771 magnetization
augmentation part 12.3564109 magnetization
Broyden mixing:
rms(total) = 0.43341E+01 rms(broyden)= 0.43310E+01
rms(prec ) = 0.45419E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -35872.98059093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.60441474
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02034346
eigenvalues EBANDS = -3099.47453755
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.92394319 eV
energy without entropy = -475.90359973 energy(sigma->0) = -475.91716204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.1820065E+02 (-0.2041221E+02)
number of electron 325.9999802 magnetization
augmentation part 7.8761946 magnetization
Broyden mixing:
rms(total) = 0.41090E+01 rms(broyden)= 0.41071E+01
rms(prec ) = 0.45064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5384
0.5384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36256.39593095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.98719765
PAW double counting = 19932.21916238 -19263.85660008
entropy T*S EENTRO = 0.02964195
eigenvalues EBANDS = -2718.44840392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -457.72329765 eV
energy without entropy = -457.75293960 energy(sigma->0) = -457.73317830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.7481004E+01 (-0.4243968E+01)
number of electron 325.9999804 magnetization
augmentation part 9.4066107 magnetization
Broyden mixing:
rms(total) = 0.19933E+01 rms(broyden)= 0.19908E+01
rms(prec ) = 0.20916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7702
1.1519 0.3886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36298.44311506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.36281616
PAW double counting = 23543.64261767 -22873.22131273
entropy T*S EENTRO = -0.02928425
eigenvalues EBANDS = -2669.29565124
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.24229413 eV
energy without entropy = -450.21300989 energy(sigma->0) = -450.23253272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) : 0.4522750E+01 (-0.8137288E+00)
number of electron 325.9999802 magnetization
augmentation part 9.5127613 magnetization
Broyden mixing:
rms(total) = 0.11486E+01 rms(broyden)= 0.11484E+01
rms(prec ) = 0.12479E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1227
0.4263 0.9368 2.0051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36341.83726508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.90317297
PAW double counting = 28968.33352062 -28298.65060446
entropy T*S EENTRO = -0.02339145
eigenvalues EBANDS = -2625.18661190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71954397 eV
energy without entropy = -445.69615252 energy(sigma->0) = -445.71174682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2036
total energy-change (2. order) :-0.6484564E+00 (-0.2212583E+01)
number of electron 325.9999786 magnetization
augmentation part 8.8855275 magnetization
Broyden mixing:
rms(total) = 0.99115E+00 rms(broyden)= 0.98356E+00
rms(prec ) = 0.10308E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
2.0058 0.9644 0.3980 0.3035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36378.79401203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.36808093
PAW double counting = 34706.87188627 -34038.30700991
entropy T*S EENTRO = 0.02958703
eigenvalues EBANDS = -2594.27816800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.36800039 eV
energy without entropy = -446.39758742 energy(sigma->0) = -446.37786273
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.5081030E+00 (-0.1577568E+00)
number of electron 325.9999788 magnetization
augmentation part 8.8938843 magnetization
Broyden mixing:
rms(total) = 0.85853E+00 rms(broyden)= 0.85819E+00
rms(prec ) = 0.89686E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9502
1.8533 0.9530 0.4362 0.7544 0.7544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36378.94884908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48528630
PAW double counting = 34821.72287962 -34152.95725531
entropy T*S EENTRO = 0.03465532
eigenvalues EBANDS = -2593.93824955
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85989738 eV
energy without entropy = -445.89455270 energy(sigma->0) = -445.87144915
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) : 0.7746340E+00 (-0.5843260E-01)
number of electron 325.9999789 magnetization
augmentation part 8.9297678 magnetization
Broyden mixing:
rms(total) = 0.63731E+00 rms(broyden)= 0.63725E+00
rms(prec ) = 0.67854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
2.0446 2.0446 1.0900 0.4473 0.9057 0.6485
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36372.89009190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99307885
PAW double counting = 34150.58702191 -33481.29425925
entropy T*S EENTRO = 0.00336481
eigenvalues EBANDS = -2599.22601309
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.08526335 eV
energy without entropy = -445.08862817 energy(sigma->0) = -445.08638496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2040
total energy-change (2. order) :-0.1311363E-01 (-0.4774849E+00)
number of electron 325.9999807 magnetization
augmentation part 9.7361003 magnetization
Broyden mixing:
rms(total) = 0.14408E+01 rms(broyden)= 0.14304E+01
rms(prec ) = 0.15669E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0037
2.2659 1.1506 1.1506 0.8371 0.8371 0.4253 0.3591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36380.44903032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.95945487
PAW double counting = 33824.18370597 -33154.24798637
entropy T*S EENTRO = 0.02030946
eigenvalues EBANDS = -2592.30646592
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.09837698 eV
energy without entropy = -445.11868644 energy(sigma->0) = -445.10514680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.7326825E+00 (-0.5565611E+00)
number of electron 325.9999789 magnetization
augmentation part 8.9986219 magnetization
Broyden mixing:
rms(total) = 0.34998E+00 rms(broyden)= 0.31955E+00
rms(prec ) = 0.36311E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9993
2.3878 1.1976 1.1976 0.8216 0.8216 0.8604 0.4397 0.2679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36379.01996616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.82386970
PAW double counting = 34479.95653306 -33810.29256969
entropy T*S EENTRO = 0.01586214
eigenvalues EBANDS = -2593.59105891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36569453 eV
energy without entropy = -444.38155667 energy(sigma->0) = -444.37098191
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.8146878E-01 (-0.1581674E-01)
number of electron 325.9999790 magnetization
augmentation part 8.9897979 magnetization
Broyden mixing:
rms(total) = 0.29653E+00 rms(broyden)= 0.29538E+00
rms(prec ) = 0.33599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9793
2.3631 0.9845 0.9845 1.1763 1.1763 0.8544 0.5403 0.4245 0.3102
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36383.52547405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85225155
PAW double counting = 34636.12947789 -33966.49838831
entropy T*S EENTRO = 0.00988941
eigenvalues EBANDS = -2589.15655511
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.44716331 eV
energy without entropy = -444.45705272 energy(sigma->0) = -444.45045978
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.6895110E-01 (-0.1931525E-02)
number of electron 325.9999791 magnetization
augmentation part 9.0510719 magnetization
Broyden mixing:
rms(total) = 0.18642E+00 rms(broyden)= 0.18628E+00
rms(prec ) = 0.21305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9668
2.3435 1.2875 1.2875 1.0213 1.0213 0.7646 0.4373 0.6064 0.6064 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36386.51215562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88348044
PAW double counting = 34680.14143962 -34010.50399143
entropy T*S EENTRO = -0.01939088
eigenvalues EBANDS = -2586.10922966
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37821221 eV
energy without entropy = -444.35882133 energy(sigma->0) = -444.37174858
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.1501315E-01 (-0.7060917E-03)
number of electron 325.9999792 magnetization
augmentation part 9.1095991 magnetization
Broyden mixing:
rms(total) = 0.74889E-01 rms(broyden)= 0.73573E-01
rms(prec ) = 0.86201E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0344
2.3945 1.5225 1.5225 1.0680 1.0680 0.8396 0.8396 0.4344 0.6973 0.6973
0.2950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36389.00439634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.90061854
PAW double counting = 34685.74056063 -34016.09934550
entropy T*S EENTRO = -0.02911304
eigenvalues EBANDS = -2583.61315867
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.36319906 eV
energy without entropy = -444.33408602 energy(sigma->0) = -444.35349471
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1307345E-01 (-0.7835539E-03)
number of electron 325.9999792 magnetization
augmentation part 9.0876271 magnetization
Broyden mixing:
rms(total) = 0.11356E+00 rms(broyden)= 0.11355E+00
rms(prec ) = 0.13020E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1004
2.6686 1.9583 1.5307 1.5307 0.9082 0.9082 0.4352 0.6951 0.6951 0.7905
0.7905 0.2944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36391.77393898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99901137
PAW double counting = 34752.23366354 -34082.62032211
entropy T*S EENTRO = -0.02661129
eigenvalues EBANDS = -2580.92971037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37627251 eV
energy without entropy = -444.34966122 energy(sigma->0) = -444.36740208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.5862081E-02 (-0.1625002E-01)
number of electron 325.9999794 magnetization
augmentation part 9.1522085 magnetization
Broyden mixing:
rms(total) = 0.48246E-01 rms(broyden)= 0.44969E-01
rms(prec ) = 0.49313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0838
2.5304 2.5304 1.3938 1.3938 0.9518 0.9518 0.9245 0.9245 0.6338 0.6338
0.2942 0.4361 0.4909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36398.67760530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13477168
PAW double counting = 34842.62073961 -34173.02928073
entropy T*S EENTRO = -0.01912863
eigenvalues EBANDS = -2574.14154238
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37041043 eV
energy without entropy = -444.35128180 energy(sigma->0) = -444.36403422
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7724037E-02 (-0.3345666E-03)
number of electron 325.9999794 magnetization
augmentation part 9.1518806 magnetization
Broyden mixing:
rms(total) = 0.33428E-01 rms(broyden)= 0.33346E-01
rms(prec ) = 0.37007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0386
2.4736 2.4736 1.3164 1.3164 1.0158 1.0158 0.9324 0.9324 0.6218 0.6218
0.4351 0.2943 0.5456 0.5456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36399.12931461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.11827517
PAW double counting = 34825.34617999 -34155.75237690
entropy T*S EENTRO = -0.01884080
eigenvalues EBANDS = -2573.68369264
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37813447 eV
energy without entropy = -444.35929366 energy(sigma->0) = -444.37185420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) : 0.6633454E-03 (-0.7503404E-04)
number of electron 325.9999794 magnetization
augmentation part 9.1476436 magnetization
Broyden mixing:
rms(total) = 0.18830E-01 rms(broyden)= 0.18809E-01
rms(prec ) = 0.21206E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0922
2.5134 1.8470 1.8470 1.5949 1.0209 1.0209 0.9944 0.9944 0.9673 0.9673
0.6501 0.6501 0.4354 0.5849 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36399.50043429
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.13135256
PAW double counting = 34829.89139793 -34160.30099840
entropy T*S EENTRO = -0.01903849
eigenvalues EBANDS = -2573.32138576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37747112 eV
energy without entropy = -444.35843263 energy(sigma->0) = -444.37112496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2280
total energy-change (2. order) :-0.1283463E-02 (-0.5167584E-04)
number of electron 325.9999793 magnetization
augmentation part 9.1395821 magnetization
Broyden mixing:
rms(total) = 0.50878E-02 rms(broyden)= 0.47665E-02
rms(prec ) = 0.55584E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1535
2.5899 2.5899 1.9571 1.9571 1.1128 1.1128 0.9881 0.9881 0.8570 0.8188
0.8188 0.6684 0.6684 0.4354 0.5987 0.2943
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36400.68175878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16144633
PAW double counting = 34828.37706329 -34158.78669633
entropy T*S EENTRO = -0.01975715
eigenvalues EBANDS = -2572.17068727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37875458 eV
energy without entropy = -444.35899744 energy(sigma->0) = -444.37216887
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1199021E-02 (-0.3592977E-04)
number of electron 325.9999793 magnetization
augmentation part 9.1419560 magnetization
Broyden mixing:
rms(total) = 0.91938E-02 rms(broyden)= 0.91883E-02
rms(prec ) = 0.10332E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1602
3.0217 2.5938 1.9546 1.9546 1.1837 1.1837 0.9084 0.9084 0.8456 0.8456
0.9398 0.2943 0.4354 0.6675 0.6675 0.7320 0.5863
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36401.24053862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15887701
PAW double counting = 34808.98723026 -34139.38773944
entropy T*S EENTRO = -0.01940924
eigenvalues EBANDS = -2571.62000891
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.37995361 eV
energy without entropy = -444.36054437 energy(sigma->0) = -444.37348386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.4151265E-03 (-0.9495898E-05)
number of electron 325.9999793 magnetization
augmentation part 9.1429304 magnetization
Broyden mixing:
rms(total) = 0.91037E-02 rms(broyden)= 0.91034E-02
rms(prec ) = 0.10182E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1687
2.9364 2.5766 2.0507 2.0507 1.2368 1.2368 0.9882 0.9882 0.9094 0.9094
1.0349 0.2943 0.4354 0.6703 0.6703 0.7296 0.7296 0.5887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36401.55545994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15542687
PAW double counting = 34801.00311773 -34131.40129114
entropy T*S EENTRO = -0.01940665
eigenvalues EBANDS = -2571.30439093
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38036873 eV
energy without entropy = -444.36096208 energy(sigma->0) = -444.37389985
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.2897474E-03 (-0.1898908E-04)
number of electron 325.9999793 magnetization
augmentation part 9.1412751 magnetization
Broyden mixing:
rms(total) = 0.39281E-02 rms(broyden)= 0.38789E-02
rms(prec ) = 0.43271E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1633
3.1283 2.5293 1.9817 1.9817 1.2340 1.2340 0.9636 0.9636 1.0845 0.8694
0.8694 0.9054 0.9054 0.2943 0.7930 0.4354 0.6708 0.6708 0.5874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36401.75207880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15425635
PAW double counting = 34797.77031024 -34128.16917822
entropy T*S EENTRO = -0.01981755
eigenvalues EBANDS = -2571.10578583
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38065848 eV
energy without entropy = -444.36084093 energy(sigma->0) = -444.37405263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.3356123E-03 (-0.4001863E-05)
number of electron 325.9999793 magnetization
augmentation part 9.1402948 magnetization
Broyden mixing:
rms(total) = 0.22220E-02 rms(broyden)= 0.22019E-02
rms(prec ) = 0.24559E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2049
3.0116 2.7739 1.9951 1.8875 1.8875 1.4426 1.4426 0.9486 0.9486 0.9122
0.9122 0.8696 0.8696 0.7730 0.7730 0.6667 0.6667 0.2943 0.4354 0.5874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36402.07604515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15827681
PAW double counting = 34797.39044589 -34127.78917279
entropy T*S EENTRO = -0.01993302
eigenvalues EBANDS = -2570.78620114
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38099409 eV
energy without entropy = -444.36106107 energy(sigma->0) = -444.37434975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2983207E-03 (-0.6188802E-05)
number of electron 325.9999793 magnetization
augmentation part 9.1390108 magnetization
Broyden mixing:
rms(total) = 0.17886E-02 rms(broyden)= 0.17578E-02
rms(prec ) = 0.19700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2764
4.2572 2.5945 2.3836 2.1236 2.1236 1.3054 1.3054 0.9464 0.9464 0.9279
0.9279 0.8906 0.8906 0.9115 0.8072 0.8072 0.6690 0.6690 0.2943 0.5877
0.4354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36402.34442452
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15908930
PAW double counting = 34796.02554426 -34126.42314217
entropy T*S EENTRO = -0.02014487
eigenvalues EBANDS = -2570.51984976
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38129241 eV
energy without entropy = -444.36114755 energy(sigma->0) = -444.37457746
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1368
total energy-change (2. order) :-0.2063513E-03 (-0.2460148E-05)
number of electron 325.9999793 magnetization
augmentation part 9.1400206 magnetization
Broyden mixing:
rms(total) = 0.10700E-02 rms(broyden)= 0.10518E-02
rms(prec ) = 0.12017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
5.0239 2.6959 2.6959 2.0816 2.0816 1.3458 1.3458 0.9591 0.9591 0.9252
0.9252 1.0220 1.0220 1.0493 0.2943 0.4354 0.6685 0.6685 0.7814 0.7814
0.5875 0.7461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36402.68851164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16130799
PAW double counting = 34796.41065401 -34126.80841586
entropy T*S EENTRO = -0.01997475
eigenvalues EBANDS = -2570.17819384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38149876 eV
energy without entropy = -444.36152402 energy(sigma->0) = -444.37484051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1216
total energy-change (2. order) :-0.4388531E-04 (-0.7737230E-06)
number of electron 325.9999793 magnetization
augmentation part 9.1398450 magnetization
Broyden mixing:
rms(total) = 0.79837E-03 rms(broyden)= 0.79806E-03
rms(prec ) = 0.87598E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3145
5.1952 2.7418 2.7418 2.0748 2.0748 1.3882 1.3882 0.9494 0.9494 1.2401
0.9338 0.9338 0.2943 0.4354 0.9080 0.9080 0.8012 0.8012 0.6691 0.6691
0.7744 0.7744 0.5879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36402.77180712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16215071
PAW double counting = 34797.38746068 -34127.78542040
entropy T*S EENTRO = -0.02001802
eigenvalues EBANDS = -2570.09554381
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38154265 eV
energy without entropy = -444.36152462 energy(sigma->0) = -444.37486997
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1592562E-04 (-0.1351881E-06)
number of electron 325.9999793 magnetization
augmentation part 9.1397227 magnetization
Broyden mixing:
rms(total) = 0.56114E-03 rms(broyden)= 0.56068E-03
rms(prec ) = 0.62147E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
6.5020 2.8008 2.8008 2.2354 2.0427 2.0427 1.2585 1.2585 1.2312 1.2312
0.9578 0.9578 0.9225 0.9225 0.2943 0.4354 0.6687 0.6687 0.8812 0.8812
0.5877 0.7967 0.7967 0.8213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36402.79246721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16250744
PAW double counting = 34798.34546151 -34128.74355505
entropy T*S EENTRO = -0.02003331
eigenvalues EBANDS = -2570.07510728
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38155857 eV
energy without entropy = -444.36152527 energy(sigma->0) = -444.37488081
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1064
total energy-change (2. order) :-0.2340772E-04 (-0.4030991E-06)
number of electron 325.9999793 magnetization
augmentation part 9.1396124 magnetization
Broyden mixing:
rms(total) = 0.37816E-03 rms(broyden)= 0.37778E-03
rms(prec ) = 0.41870E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3959
6.7372 2.7820 2.7820 2.2381 2.0696 2.0696 1.2804 1.2804 1.2049 1.2049
0.9562 0.9562 0.9195 0.9195 0.2943 0.4354 0.8510 0.8510 0.6687 0.6687
0.5878 0.8253 0.8253 0.7447 0.7447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36402.84593115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16316007
PAW double counting = 34799.48861492 -34129.88672938
entropy T*S EENTRO = -0.02003220
eigenvalues EBANDS = -2570.02229957
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38158198 eV
energy without entropy = -444.36154978 energy(sigma->0) = -444.37490458
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3866422E-05 (-0.1316580E-06)
number of electron 325.9999793 magnetization
augmentation part 9.1396124 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 21686.85976112
-Hartree energ DENC = -36402.84977787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16318708
PAW double counting = 34799.48881789 -34129.88699926
entropy T*S EENTRO = -0.02005386
eigenvalues EBANDS = -2570.01839515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.38158585 eV
energy without entropy = -444.36153199 energy(sigma->0) = -444.37490123
--------------------------------------------------------------------------------------------------------
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 -89.6004 2 -89.6502 3 -89.6017 4 -89.6151 5 -89.7427
6 -89.7626 7 -89.4736 8 -89.9446 9 -89.4823 10 -89.9368
11 -90.5569 12 -89.5752 13 -89.6168 14 -89.5757 15 -89.6526
16 -89.7308 17 -89.7290 18 -89.5902 19 -89.9353 20 -89.5911
21 -89.9434 22 -89.5987 23 -89.6575 24 -89.5999 25 -89.6113
26 -89.8996 27 -89.7201 28 -89.4535 29 -89.9467 30 -89.4580
31 -89.9380 32 -89.5782 33 -89.6147 34 -89.5797 35 -89.6626
36 -89.6955 37 -89.8867 38 -89.6221 39 -89.9346 40 -89.6221
41 -89.9448 42 -90.5468 43 -76.5696 44 -76.5968 45 -76.7343
46 -76.7395 47 -76.5169 48 -76.2621 49 -76.7387 50 -76.7343
51 -76.3153 52 -76.5472 53 -76.7324 54 -76.7368 55 -76.5457
56 -76.5585 57 -76.7387 58 -76.7327 59 -39.8041 60 -40.0370
61 -40.0724 62 -39.7367 63 -40.0328 64 -40.0687 65 -40.0422
66 -40.1941 67 -39.7161 68 -40.0432 69 -40.0677 70 -39.7043
71 -40.0713 72 -40.0383 73 -38.7786 74 -68.4712 75 -80.8847
76 -80.4697 77 -80.5758 78 -80.9175 79 -79.9524 80 -79.7089
E-fermi : -0.5664 XC(G=0): -5.5695 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2057 2.00000
2 -25.1774 2.00000
3 -24.5963 2.00000
4 -24.4843 2.00000
5 -24.1014 2.00000
6 -21.4745 2.00000
7 -21.4315 2.00000
8 -21.3553 2.00000
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10 -20.9420 2.00000
11 -20.9372 2.00000
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16 -20.6831 2.00000
17 -20.5825 2.00000
18 -20.5605 2.00000
19 -20.5007 2.00000
20 -20.4393 2.00000
21 -20.4327 2.00000
22 -20.2052 2.00000
23 -16.5315 2.00000
24 -12.1290 2.00000
25 -11.4594 2.00000
26 -11.1379 2.00000
27 -11.0530 2.00000
28 -10.7419 2.00000
29 -10.7360 2.00000
30 -10.5027 2.00000
31 -10.4245 2.00000
32 -10.2362 2.00000
33 -10.2057 2.00000
34 -10.1000 2.00000
35 -10.0791 2.00000
36 -9.9947 2.00000
37 -9.9865 2.00000
38 -9.8505 2.00000
39 -9.8129 2.00000
40 -9.8000 2.00000
41 -9.5176 2.00000
42 -9.4868 2.00000
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44 -9.3869 2.00000
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49 -8.8510 2.00000
50 -8.6814 2.00000
51 -8.6343 2.00000
52 -8.5014 2.00000
53 -8.4534 2.00000
54 -8.2510 2.00000
55 -8.1567 2.00000
56 -8.0088 2.00000
57 -7.9281 2.00000
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60 -7.5695 2.00000
61 -7.5192 2.00000
62 -7.4530 2.00000
63 -7.3919 2.00000
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65 -7.1199 2.00000
66 -7.0536 2.00000
67 -6.9641 2.00000
68 -6.8864 2.00000
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70 -6.8013 2.00000
71 -6.7350 2.00000
72 -6.6772 2.00000
73 -6.6064 2.00000
74 -6.5960 2.00000
75 -6.5286 2.00000
76 -6.5084 2.00000
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78 -6.3441 2.00000
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80 -6.0970 2.00000
81 -6.0398 2.00000
82 -5.9130 2.00000
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84 -5.7408 2.00000
85 -5.5989 2.00000
86 -5.5626 2.00000
87 -5.5098 2.00000
88 -5.4794 2.00000
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91 -5.3341 2.00000
92 -5.2219 2.00000
93 -5.1910 2.00000
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95 -5.0142 2.00000
96 -4.9070 2.00000
97 -4.8763 2.00000
98 -4.8007 2.00000
99 -4.7649 2.00000
100 -4.7617 2.00000
101 -4.7469 2.00000
102 -4.7051 2.00000
103 -4.5870 2.00000
104 -4.5525 2.00000
105 -4.4932 2.00000
106 -4.4551 2.00000
107 -4.4242 2.00000
108 -4.4121 2.00000
109 -4.4041 2.00000
110 -4.3827 2.00000
111 -4.3377 2.00000
112 -4.3038 2.00000
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114 -4.2560 2.00000
115 -4.2117 2.00000
116 -4.1857 2.00000
117 -4.1627 2.00000
118 -4.1305 2.00000
119 -4.0683 2.00000
120 -3.9748 2.00000
121 -3.9352 2.00000
122 -3.8984 2.00000
123 -3.8618 2.00000
124 -3.8534 2.00000
125 -3.7653 2.00000
126 -3.5441 2.00000
127 -3.5007 2.00000
128 -3.4865 2.00000
129 -3.4746 2.00000
130 -3.3833 2.00000
131 -3.3205 2.00000
132 -3.2856 2.00000
133 -3.2431 2.00000
134 -3.2269 2.00000
135 -3.2057 2.00000
136 -2.9645 2.00000
137 -2.9226 2.00000
138 -2.5490 2.00000
139 -2.4355 2.00000
140 -2.4068 2.00000
141 -2.3247 2.00000
142 -2.2931 2.00000
143 -2.2328 2.00000
144 -2.1669 2.00000
145 -2.1018 2.00000
146 -2.0987 2.00000
147 -2.0810 2.00000
148 -2.0630 2.00000
149 -2.0161 2.00000
150 -2.0063 2.00000
151 -1.9867 2.00000
152 -1.9265 2.00000
153 -1.8754 2.00000
154 -1.8473 2.00000
155 -1.7297 2.00000
156 -1.7116 2.00000
157 -1.5681 2.00000
158 -1.5468 2.00000
159 -1.4313 2.00000
160 -1.2149 2.00005
161 -1.0263 2.00541
162 -0.7599 2.04285
163 -0.4929 0.42212
164 -0.4447 0.15271
165 0.5346 -0.00000
166 0.8619 -0.00000
167 0.8682 -0.00000
168 0.9310 -0.00000
169 0.9349 -0.00000
170 0.9403 -0.00000
171 1.1089 -0.00000
172 1.1386 -0.00000
173 1.1679 -0.00000
174 1.2253 -0.00000
175 1.2773 -0.00000
176 1.4415 -0.00000
177 1.4561 -0.00000
178 1.6035 -0.00000
179 1.7551 -0.00000
180 1.7955 -0.00000
181 1.9226 -0.00000
182 1.9257 -0.00000
183 2.2982 -0.00000
184 2.3045 -0.00000
185 2.3771 -0.00000
186 2.4575 -0.00000
187 2.4604 -0.00000
188 2.4965 -0.00000
189 2.6233 -0.00000
190 2.6721 -0.00000
191 2.6837 -0.00000
192 2.7117 -0.00000
193 2.7488 -0.00000
194 2.7572 -0.00000
195 2.7682 -0.00000
196 3.0404 -0.00000
197 3.0487 -0.00000
198 3.1209 -0.00000
199 3.2102 -0.00000
200 3.3902 -0.00000
201 3.4076 -0.00000
202 3.4108 -0.00000
203 3.4306 -0.00000
204 3.4377 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2008 2.00000
2 -25.1810 2.00000
3 -24.5958 2.00000
4 -24.4838 2.00000
5 -24.1006 2.00000
6 -21.3168 2.00000
7 -21.3154 2.00000
8 -21.2840 2.00000
9 -21.2825 2.00000
10 -21.1922 2.00000
11 -21.1721 2.00000
12 -20.9248 2.00000
13 -20.6760 2.00000
14 -20.6220 2.00000
15 -20.6198 2.00000
16 -20.5974 2.00000
17 -20.5814 2.00000
18 -20.5791 2.00000
19 -20.5548 2.00000
20 -20.4393 2.00000
21 -20.3744 2.00000
22 -20.3468 2.00000
23 -16.5310 2.00000
24 -11.6046 2.00000
25 -11.5929 2.00000
26 -11.0090 2.00000
27 -10.9603 2.00000
28 -10.7877 2.00000
29 -10.7071 2.00000
30 -10.6014 2.00000
31 -10.5836 2.00000
32 -10.5481 2.00000
33 -10.4198 2.00000
34 -10.3547 2.00000
35 -10.2780 2.00000
36 -10.1383 2.00000
37 -10.0794 2.00000
38 -10.0469 2.00000
39 -10.0081 2.00000
40 -9.5893 2.00000
41 -9.5888 2.00000
42 -9.4419 2.00000
43 -9.3815 2.00000
44 -9.3128 2.00000
45 -9.2528 2.00000
46 -9.1531 2.00000
47 -9.1507 2.00000
48 -9.0941 2.00000
49 -9.0590 2.00000
50 -8.5786 2.00000
51 -8.4782 2.00000
52 -8.4203 2.00000
53 -8.2217 2.00000
54 -8.2169 2.00000
55 -8.1321 2.00000
56 -8.0634 2.00000
57 -7.9556 2.00000
58 -7.8269 2.00000
59 -7.6186 2.00000
60 -7.4335 2.00000
61 -7.3251 2.00000
62 -7.2941 2.00000
63 -7.2771 2.00000
64 -7.1930 2.00000
65 -7.1584 2.00000
66 -7.0955 2.00000
67 -6.9829 2.00000
68 -6.9022 2.00000
69 -6.8344 2.00000
70 -6.6345 2.00000
71 -6.5428 2.00000
72 -6.5032 2.00000
73 -6.4375 2.00000
74 -6.4160 2.00000
75 -6.2883 2.00000
76 -6.1587 2.00000
77 -5.9618 2.00000
78 -5.8308 2.00000
79 -5.8091 2.00000
80 -5.7470 2.00000
81 -5.7413 2.00000
82 -5.7296 2.00000
83 -5.6531 2.00000
84 -5.6328 2.00000
85 -5.5907 2.00000
86 -5.4826 2.00000
87 -5.4344 2.00000
88 -5.3973 2.00000
89 -5.2326 2.00000
90 -5.2201 2.00000
91 -5.2138 2.00000
92 -5.1817 2.00000
93 -5.1333 2.00000
94 -5.1213 2.00000
95 -5.0886 2.00000
96 -4.9749 2.00000
97 -4.9417 2.00000
98 -4.8923 2.00000
99 -4.8713 2.00000
100 -4.8137 2.00000
101 -4.7633 2.00000
102 -4.7517 2.00000
103 -4.7317 2.00000
104 -4.7022 2.00000
105 -4.6707 2.00000
106 -4.6423 2.00000
107 -4.5536 2.00000
108 -4.4903 2.00000
109 -4.4388 2.00000
110 -4.3776 2.00000
111 -4.3631 2.00000
112 -4.3178 2.00000
113 -4.3003 2.00000
114 -4.2604 2.00000
115 -4.2555 2.00000
116 -4.2065 2.00000
117 -4.1660 2.00000
118 -4.1084 2.00000
119 -4.0975 2.00000
120 -4.0556 2.00000
121 -3.9838 2.00000
122 -3.9647 2.00000
123 -3.8611 2.00000
124 -3.8208 2.00000
125 -3.7467 2.00000
126 -3.7112 2.00000
127 -3.6677 2.00000
128 -3.6466 2.00000
129 -3.5981 2.00000
130 -3.5718 2.00000
131 -3.4629 2.00000
132 -3.4182 2.00000
133 -3.2486 2.00000
134 -3.2136 2.00000
135 -3.1299 2.00000
136 -3.1028 2.00000
137 -3.0309 2.00000
138 -3.0268 2.00000
139 -2.8715 2.00000
140 -2.8584 2.00000
141 -2.8487 2.00000
142 -2.7970 2.00000
143 -2.6868 2.00000
144 -2.6384 2.00000
145 -2.5458 2.00000
146 -2.4788 2.00000
147 -2.4162 2.00000
148 -2.2922 2.00000
149 -2.1496 2.00000
150 -2.0968 2.00000
151 -2.0936 2.00000
152 -1.9990 2.00000
153 -1.9817 2.00000
154 -1.9482 2.00000
155 -1.9352 2.00000
156 -1.8077 2.00000
157 -1.7996 2.00000
158 -1.7138 2.00000
159 -1.6900 2.00000
160 -1.6374 2.00000
161 -1.6150 2.00000
162 -1.4785 2.00000
163 -1.4646 2.00000
164 -0.4915 0.41266
165 0.6038 -0.00000
166 0.6082 -0.00000
167 1.0743 -0.00000
168 1.0777 -0.00000
169 1.7800 -0.00000
170 1.7862 -0.00000
171 1.8402 -0.00000
172 1.8493 -0.00000
173 1.8638 -0.00000
174 1.8728 -0.00000
175 2.0267 -0.00000
176 2.0279 -0.00000
177 2.2226 -0.00000
178 2.2297 -0.00000
179 2.4126 -0.00000
180 2.4235 -0.00000
181 2.4911 -0.00000
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183 2.5924 -0.00000
184 2.6043 -0.00000
185 2.6175 -0.00000
186 2.6292 -0.00000
187 2.6312 -0.00000
188 2.6408 -0.00000
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190 2.8374 -0.00000
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192 2.8789 -0.00000
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196 3.5721 -0.00000
197 3.6406 -0.00000
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199 3.7205 -0.00000
200 3.7232 -0.00000
201 3.7386 -0.00000
202 3.7460 -0.00000
203 3.8548 -0.00000
204 3.8579 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2051 2.00000
2 -25.1767 2.00000
3 -24.5961 2.00000
4 -24.4840 2.00000
5 -24.1012 2.00000
6 -21.4574 2.00000
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11 -20.9375 2.00000
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14 -20.7929 2.00000
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19 -20.4790 2.00000
20 -20.4592 2.00000
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25 -11.8504 2.00000
26 -11.2446 2.00000
27 -11.2176 2.00000
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31 -10.2076 2.00000
32 -10.1014 2.00000
33 -10.0957 2.00000
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90 -5.2585 2.00000
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95 -5.1642 2.00000
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98 -4.9695 2.00000
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100 -4.8862 2.00000
101 -4.8102 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 27685.04957-33066.44342 27068.18802 48.14309 -46.33923 -153.48402
Hartree 32098.56799-26802.44538 31106.75371 43.74503 -47.89789 -98.05631
E(xc) -1327.67084 -1329.25024 -1327.10107 0.02348 0.03171 -0.19521
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Kinetic 4551.75806 4553.69914 4512.08030 9.98699 -0.81952 17.61674
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.0590187 -19.9046939 -21.2398429 -0.3764216 0.1587530 -1.5422836
in kB -2.3302295 -15.1625438 -16.1796031 -0.2867419 0.1209313 -1.1748457
external PRESSURE = -11.2241255 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.261E+02 0.619E+03 -.503E+02 -.499E+02 -.640E+03 0.568E+02 0.237E+02 0.210E+02 -.654E+01 -.124E-03 -.370E-03 -.259E-03
-.471E+02 -.451E+03 0.784E+01 0.696E+02 0.472E+03 -.144E+02 -.224E+02 -.210E+02 0.650E+01 -.477E-04 -.572E-03 -.455E-03
0.768E+01 -.205E+03 -.130E+02 -.105E+02 0.198E+03 -.370E+01 0.281E+01 0.652E+01 0.167E+02 -.177E-03 -.633E-03 -.146E-03
0.259E+02 0.619E+03 0.506E+02 -.496E+02 -.640E+03 -.571E+02 0.237E+02 0.210E+02 0.653E+01 -.117E-03 -.505E-03 0.295E-04
0.259E+02 0.615E+03 -.506E+02 -.494E+02 -.636E+03 0.566E+02 0.236E+02 0.208E+02 -.606E+01 -.115E-03 0.960E-04 0.323E-03
0.403E+02 -.854E+02 0.314E+02 -.455E+02 0.862E+02 -.359E+02 0.512E+01 -.852E+00 0.450E+01 -.724E-04 -.102E-03 -.999E-04
-.411E+02 0.108E+03 -.307E+02 0.463E+02 -.108E+03 0.353E+02 -.526E+01 0.804E+00 -.466E+01 -.276E-04 0.451E-04 0.153E-05
-.416E+02 0.109E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.530E+01 0.851E+00 0.470E+01 -.581E-04 -.694E-04 0.120E-04
0.418E+02 -.851E+02 -.289E+02 -.468E+02 0.861E+02 0.333E+02 0.509E+01 -.102E+01 -.449E+01 0.134E-03 -.887E-04 -.132E-03
0.409E+02 -.119E+03 -.148E+02 -.460E+02 0.124E+03 0.143E+02 0.550E+01 -.546E+01 0.549E+00 -.232E-04 -.141E-03 0.147E-04
-.415E+02 0.108E+03 -.312E+02 0.467E+02 -.109E+03 0.359E+02 -.528E+01 0.823E+00 -.471E+01 0.134E-05 -.808E-04 -.315E-05
-.412E+02 0.108E+03 0.306E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.818E+00 0.466E+01 -.835E-04 0.417E-04 0.103E-03
-.432E+02 -.116E+03 0.163E+02 0.492E+02 0.121E+03 -.160E+02 -.602E+01 -.543E+01 -.336E+00 0.165E-03 -.182E-04 0.369E-04
0.381E+02 -.820E+02 0.297E+02 -.433E+02 0.829E+02 -.340E+02 0.517E+01 -.950E+00 0.436E+01 -.169E-04 -.495E-04 -.528E-04
-.411E+02 0.108E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.526E+01 0.806E+00 -.467E+01 -.178E-04 0.436E-04 0.783E-05
-.415E+02 0.109E+03 0.312E+02 0.467E+02 -.109E+03 -.359E+02 -.528E+01 0.836E+00 0.470E+01 -.424E-04 -.720E-04 -.576E-06
0.346E+02 -.844E+02 -.328E+02 -.396E+02 0.853E+02 0.372E+02 0.503E+01 -.909E+00 -.442E+01 0.112E-03 -.943E-04 -.166E-03
-.416E+02 0.109E+03 -.310E+02 0.469E+02 -.109E+03 0.357E+02 -.530E+01 0.843E+00 -.470E+01 -.272E-04 -.802E-04 -.286E-04
-.411E+02 0.108E+03 0.306E+02 0.464E+02 -.108E+03 -.352E+02 -.527E+01 0.807E+00 0.466E+01 -.109E-03 0.426E-04 0.119E-03
0.105E+02 -.140E+03 -.803E+01 -.112E+02 0.148E+03 0.859E+01 0.643E+00 -.708E+01 -.524E+00 0.535E-04 -.305E-04 0.675E-05
0.486E+01 -.487E+03 -.296E+01 -.412E+01 0.484E+03 0.239E+01 -.645E+00 0.159E+01 0.485E+00 0.686E-04 -.105E-03 0.135E-03
-.207E+03 -.743E+03 -.510E+02 0.248E+03 0.756E+03 0.445E+02 -.407E+02 -.129E+02 0.643E+01 -.782E-03 -.123E-02 0.318E-03
-.512E+02 -.770E+03 0.320E+03 0.605E+02 0.788E+03 -.362E+03 -.929E+01 -.182E+02 0.423E+02 0.194E-03 -.899E-03 0.166E-03
0.504E+02 -.776E+03 -.324E+03 -.603E+02 0.794E+03 0.368E+03 0.986E+01 -.180E+02 -.432E+02 0.236E-05 -.793E-03 -.981E-04
0.207E+03 -.742E+03 0.539E+02 -.249E+03 0.754E+03 -.485E+02 0.411E+02 -.124E+02 -.537E+01 0.754E-03 -.145E-02 0.657E-04
0.196E+03 -.700E+03 -.190E+03 -.208E+03 0.706E+03 0.201E+03 0.120E+02 -.566E+01 -.110E+02 0.105E-02 0.125E-02 -.724E-05
-.206E+03 -.682E+03 0.206E+03 0.218E+03 0.685E+03 -.216E+03 -.121E+02 -.300E+01 0.110E+02 -.390E-04 0.150E-02 -.258E-03
-----------------------------------------------------------------------------------------------
-.802E+02 -.935E+00 0.259E+01 0.568E-13 -.114E-11 0.227E-12 0.802E+02 0.890E+00 -.261E+01 0.629E-03 -.146E-01 0.128E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49678 7.76635 0.68760 -0.000085 -0.000228 -0.005543
6.49890 9.75122 4.81905 -0.000517 -0.004450 0.009900
0.74803 7.76717 2.09393 0.002052 -0.000167 0.005186
0.75116 9.69750 3.44741 -0.003377 0.000463 -0.005610
6.54189 13.69045 4.70952 -0.005305 0.092276 0.064021
0.79180 13.60205 3.34411 -0.003562 0.019162 -0.019528
6.50727 11.59643 0.70644 -0.002418 0.001110 -0.005633
6.46855 5.79548 4.78971 0.002571 -0.005506 0.008800
0.75884 11.60205 2.09244 0.003074 0.000311 0.000492
0.72177 5.77959 3.40603 0.001280 -0.008381 -0.010367
2.67451 16.64701 5.65108 0.026617 0.211998 -0.456896
6.49527 7.78299 6.11444 0.002774 0.000010 -0.004190
6.50656 9.70031 10.17553 -0.000523 0.000287 0.007943
0.74858 7.78457 7.51128 0.002393 -0.000978 0.007767
0.75781 9.75787 8.80010 -0.000065 -0.009341 -0.012503
6.51187 13.58881 10.28575 -0.054807 0.040580 0.048914
0.74933 13.67509 8.92184 0.016189 0.292730 -0.164330
6.51139 11.74780 6.10060 -0.000963 -0.004639 0.000822
6.46845 5.77669 10.21728 0.001126 -0.007188 0.005066
0.75659 11.75006 7.50958 -0.006784 -0.031290 0.009360
0.72103 5.79607 8.83303 0.000639 -0.005494 -0.011282
2.66323 7.76524 0.68783 0.002281 -0.001059 -0.005174
2.67003 9.74469 4.81543 -0.003359 -0.000987 0.008767
4.58004 7.76346 2.09127 -0.000554 -0.000401 0.006551
4.58611 9.69378 3.44326 0.000619 0.000344 -0.003896
2.72292 13.64414 4.69197 0.011026 0.163859 0.087868
4.63877 13.59706 3.32985 0.001957 0.017107 -0.039152
2.67143 11.59419 0.71068 0.006957 0.004523 -0.003707
2.63854 5.79307 4.78932 0.001534 -0.005630 0.008693
4.59363 11.59687 2.08620 0.000561 -0.008617 -0.002923
4.55376 5.77539 3.40284 0.001809 -0.004977 -0.006152
2.66506 7.77962 6.11510 0.000396 0.000888 -0.005737
2.66992 9.69943 10.17734 -0.000155 0.003293 0.012630
4.58047 7.78455 7.51287 0.001535 0.000450 0.005271
4.58848 9.75482 8.80662 -0.002276 -0.000664 -0.008376
2.66223 13.58658 10.29485 0.014983 0.022934 0.044525
4.57563 13.64772 8.93536 -0.018013 0.096485 -0.052726
2.67592 11.73100 6.10888 0.000034 0.003988 0.011661
2.63576 5.77580 10.21792 0.000386 -0.007976 0.005737
4.59470 11.73979 7.50556 0.001719 0.005054 0.007732
4.55218 5.79610 8.83425 0.000158 -0.007188 -0.009450
4.62563 16.67200 8.02515 0.101708 0.087728 0.064156
2.77330 15.02036 5.62151 0.147415 0.032981 -0.055018
0.85541 14.93013 2.30690 -0.015315 -0.018105 0.012896
2.55372 4.49802 5.86970 0.004185 0.009309 -0.005899
0.63703 4.47126 2.34147 0.001609 0.006001 0.003522
2.76310 14.90727 0.49854 0.005580 -0.038083 -0.027262
0.85289 15.08972 8.05118 -0.358636 0.266402 0.006707
2.55245 4.46797 0.44555 0.001501 0.005384 -0.004462
0.63840 4.50425 7.74863 0.002025 0.005034 0.005857
6.45480 15.08958 5.60196 0.014509 -0.042498 -0.038967
4.70456 14.90852 2.27548 -0.024015 -0.017001 0.035843
6.38543 4.50224 5.87218 0.002455 0.007102 -0.006698
4.47012 4.46615 2.33937 0.001275 0.009518 0.005786
6.60605 14.91947 0.48060 0.012482 -0.031995 -0.029026
4.53173 15.04745 8.04830 -0.036627 -0.027851 -0.000744
6.38606 4.46916 0.44548 0.001083 0.008388 -0.004717
4.46930 4.50513 7.74909 0.002636 0.004992 0.005200
0.09000 15.02063 1.65363 0.005877 -0.002314 0.007197
7.14635 4.42000 6.52463 -0.000022 -0.001121 -0.002842
1.39573 4.38327 1.68928 0.000608 0.000921 0.000643
2.00078 15.02200 1.15074 0.003153 -0.000701 -0.006530
0.12907 15.76548 7.99924 0.350819 -0.497937 0.132775
7.14364 4.38501 1.09985 0.001212 -0.000333 -0.003364
1.39962 4.42003 7.09719 0.000471 -0.000980 0.000953
7.20072 15.72436 5.62463 -0.017569 -0.032160 -0.033822
3.92667 15.01324 1.63761 0.009199 -0.000064 0.013579
3.31380 4.41565 6.52276 0.002190 0.000170 -0.002411
5.22795 4.38027 1.68562 0.000591 0.001225 0.004088
5.83970 15.01949 1.13491 -0.005356 0.005117 -0.003604
3.31149 4.38107 1.09761 0.000419 -0.000097 -0.000363
5.23054 4.42235 7.09726 0.001331 -0.001753 0.001897
3.51402 18.38570 6.94027 -0.077728 0.659017 0.034861
3.60902 17.36931 6.86412 0.095207 -1.220168 -0.079603
6.19137 17.02227 7.81497 -0.041899 -0.019667 0.003274
2.99322 17.23189 4.18211 0.026660 -0.226501 0.447739
4.30596 17.24780 9.48113 0.001471 -0.008582 -0.019306
1.10826 16.98008 5.82658 -0.253497 0.061387 0.025333
3.22525 20.08684 7.24225 0.081325 0.075560 -0.080777
4.43178 20.16224 6.14315 -0.050239 0.078983 0.058577
-----------------------------------------------------------------------------------
total drift: -0.011528 -0.060266 -0.025213
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.3815858486 eV
energy without entropy= -444.3615319917 energy(sigma->0) = -444.37490123
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.723 0.924 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.705 0.924 0.162 1.790
6 0.709 0.928 0.151 1.788
7 0.725 0.940 0.059 1.725
8 0.706 0.915 0.148 1.769
9 0.725 0.939 0.059 1.724
10 0.706 0.917 0.148 1.771
11 0.627 0.947 0.475 2.049
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 0.704 0.923 0.161 1.788
18 0.725 0.920 0.056 1.701
19 0.706 0.917 0.148 1.772
20 0.725 0.920 0.056 1.701
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 0.926 0.057 1.707
25 0.723 0.932 0.062 1.717
26 0.704 0.915 0.162 1.781
27 0.709 0.929 0.151 1.790
28 0.725 0.941 0.059 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.941 0.059 1.726
31 0.706 0.917 0.148 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.710 0.929 0.151 1.790
37 0.704 0.915 0.163 1.782
38 0.724 0.922 0.056 1.702
39 0.706 0.917 0.148 1.772
40 0.724 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.627 0.951 0.481 2.059
43 1.235 2.971 0.005 4.212
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 4.191
48 1.243 2.934 0.009 4.186
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.245 2.939 0.010 4.193
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 2.932 0.009 4.189
56 1.235 2.975 0.005 4.215
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 0.143 0.005 0.000 0.149
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.149 0.005 0.000 0.154
74 0.959 2.268 0.008 3.235
75 1.472 3.753 0.005 5.230
76 1.474 3.744 0.005 5.224
77 1.474 3.750 0.006 5.230
78 1.472 3.758 0.005 5.234
79 1.503 3.556 0.004 5.063
80 1.505 3.544 0.004 5.052
--------------------------------------------------
tot 61.82 110.36 4.98 177.16
total amount of memory used by VASP MPI-rank0 810233. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9218. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 849.930
User time (sec): 848.090
System time (sec): 1.840
Elapsed time (sec): 850.328
Maximum memory used (kb): 1601552.
Average memory used (kb): N/A
Minor page faults: 183007
Major page faults: 0
Voluntary context switches: 9864