./iterations/neb0_image03_iter30_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 14:55:42
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 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.35 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.65 6 2.36 27 2.36 18 2.38
6 0.104 0.537 0.308- 44 1.68 9 2.36 5 2.36 26 2.37
7 0.849 0.458 0.066- 13 2.34 16 2.36 30 2.36 9 2.37
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.37
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.332 0.658 0.528- 76 1.60 78 1.62 43 1.63 74 1.67
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.68 17 2.36 7 2.36 37 2.37
17 0.099 0.542 0.823- 48 1.64 16 2.36 36 2.36 20 2.40
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.38
19 0.845 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.693- 18 2.38 15 2.38 38 2.38 17 2.40
21 0.095 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 0.349 0.385 0.444- 25 2.36 32 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.35 24 2.36 23 2.36
26 0.354 0.541 0.435- 43 1.63 27 2.36 6 2.37 38 2.39
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.37
28 0.351 0.458 0.067- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 31 2.37 10 2.37 32 2.39
30 0.601 0.459 0.195- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.36 14 2.37 34 2.37 29 2.39
33 0.350 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.36
37 0.597 0.540 0.823- 56 1.63 36 2.36 16 2.37 40 2.38
38 0.350 0.464 0.563- 23 2.37 40 2.38 20 2.38 26 2.39
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.599 0.660 0.743- 77 1.60 75 1.62 56 1.64 74 1.67
43 0.358 0.594 0.520- 11 1.63 26 1.63
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.362 0.589 0.047- 62 1.01 36 1.68
48 0.127 0.599 0.754- 63 0.99 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.853 0.594 0.526- 66 0.98 5 1.65
52 0.614 0.590 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.045- 70 1.01 16 1.68
56 0.594 0.595 0.743- 37 1.63 42 1.64
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.594 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.594 0.106- 47 1.01
63 0.035 0.624 0.730- 48 0.99
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.522- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.601- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.594 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.449 0.727 0.644- 74 1.10
74 0.454 0.683 0.641- 73 1.10 11 1.67 42 1.67
75 0.801 0.675 0.721- 42 1.62
76 0.363 0.679 0.391- 11 1.60
77 0.557 0.681 0.879- 42 1.60
78 0.126 0.668 0.553- 11 1.62
79 0.443 0.786 0.652-
80 0.572 0.764 0.522-
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)
0.848349280 0.307125180 0.062994370
0.848718420 0.385136440 0.444560300
0.098292500 0.307012200 0.192921300
0.098486810 0.383134070 0.317908230
0.855854090 0.541395780 0.436485020
0.103744100 0.537426070 0.307592120
0.848628370 0.458316370 0.065603390
0.844900030 0.229308300 0.442126350
0.099410800 0.458308960 0.192804430
0.094776560 0.228573470 0.313978530
0.332477930 0.657771360 0.528490610
0.848740640 0.307675130 0.564551370
0.849092750 0.383631930 0.938969170
0.098635030 0.308103600 0.693798910
0.099448880 0.386192230 0.812571920
0.848717850 0.537135260 0.949221100
0.099048210 0.541688280 0.823101520
0.850095980 0.464023820 0.561853240
0.844954750 0.228514900 0.942652960
0.099104370 0.464939610 0.692773650
0.094985220 0.229406130 0.814898170
0.348338010 0.307102220 0.063047070
0.349043510 0.384890050 0.444063520
0.598377280 0.307139330 0.192856990
0.599229460 0.383192770 0.317902220
0.354401080 0.540622770 0.434904510
0.605717260 0.538547920 0.309036240
0.350697460 0.458277500 0.066626890
0.344882040 0.229068190 0.441981500
0.600511610 0.458936730 0.194854730
0.594929530 0.228695320 0.313951290
0.348391720 0.307440100 0.564463220
0.349551540 0.383717110 0.939450320
0.598537250 0.307873400 0.693434070
0.599264200 0.385852470 0.812278690
0.348804660 0.536757870 0.950670060
0.597226350 0.540253770 0.822625310
0.349708640 0.463709900 0.562594840
0.344891160 0.228497230 0.942766060
0.600128990 0.464346180 0.692428240
0.594870550 0.229256480 0.814899800
0.598881790 0.659634830 0.742586140
0.358154580 0.593928670 0.519572780
0.111870570 0.589560150 0.211415640
0.333875230 0.177821750 0.541184550
0.083611020 0.176913310 0.215923200
0.362288200 0.588759120 0.046565990
0.127383780 0.598645420 0.753972610
0.333716680 0.176956330 0.041133480
0.083912690 0.178602630 0.714490030
0.852811440 0.594319900 0.525767890
0.614337760 0.589801340 0.210839590
0.833752080 0.178117470 0.541492980
0.583909820 0.177052890 0.215848680
0.862056660 0.589408150 0.044542410
0.594024490 0.594925210 0.742610590
0.833867450 0.176994120 0.041073340
0.583769860 0.178373640 0.714688210
0.012057430 0.593546390 0.151143550
0.933062080 0.174755170 0.601618180
0.182703240 0.173342360 0.155849530
0.262155900 0.593591560 0.106200790
0.035030990 0.623958320 0.730431000
0.932877520 0.173448130 0.101245910
0.183392840 0.175026820 0.654589110
0.944283860 0.621460870 0.522466210
0.513427520 0.593889080 0.151333400
0.433070230 0.174431120 0.601363390
0.682917270 0.173476520 0.155696560
0.762417000 0.593858030 0.104891180
0.432809050 0.173421930 0.101223450
0.683193100 0.174932460 0.654673680
0.449407380 0.726727770 0.644126230
0.454102230 0.683445900 0.641152730
0.801436780 0.674720650 0.721336370
0.362877680 0.678938350 0.390991230
0.557374250 0.680530160 0.878790060
0.126318720 0.668338370 0.553084940
0.442597370 0.785700920 0.651949530
0.572341300 0.764082070 0.521693980
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)
0.84834928 0.30712518 0.06299437
0.84871842 0.38513644 0.44456030
0.09829250 0.30701220 0.19292130
0.09848681 0.38313407 0.31790823
0.85585409 0.54139578 0.43648502
0.10374410 0.53742607 0.30759212
0.84862837 0.45831637 0.06560339
0.84490003 0.22930830 0.44212635
0.09941080 0.45830896 0.19280443
0.09477656 0.22857347 0.31397853
0.33247793 0.65777136 0.52849061
0.84874064 0.30767513 0.56455137
0.84909275 0.38363193 0.93896917
0.09863503 0.30810360 0.69379891
0.09944888 0.38619223 0.81257192
0.84871785 0.53713526 0.94922110
0.09904821 0.54168828 0.82310152
0.85009598 0.46402382 0.56185324
0.84495475 0.22851490 0.94265296
0.09910437 0.46493961 0.69277365
0.09498522 0.22940613 0.81489817
0.34833801 0.30710222 0.06304707
0.34904351 0.38489005 0.44406352
0.59837728 0.30713933 0.19285699
0.59922946 0.38319277 0.31790222
0.35440108 0.54062277 0.43490451
0.60571726 0.53854792 0.30903624
0.35069746 0.45827750 0.06662689
0.34488204 0.22906819 0.44198150
0.60051161 0.45893673 0.19485473
0.59492953 0.22869532 0.31395129
0.34839172 0.30744010 0.56446322
0.34955154 0.38371711 0.93945032
0.59853725 0.30787340 0.69343407
0.59926420 0.38585247 0.81227869
0.34880466 0.53675787 0.95067006
0.59722635 0.54025377 0.82262531
0.34970864 0.46370990 0.56259484
0.34489116 0.22849723 0.94276606
0.60012899 0.46434618 0.69242824
0.59487055 0.22925648 0.81489980
0.59888179 0.65963483 0.74258614
0.35815458 0.59392867 0.51957278
0.11187057 0.58956015 0.21141564
0.33387523 0.17782175 0.54118455
0.08361102 0.17691331 0.21592320
0.36228820 0.58875912 0.04656599
0.12738378 0.59864542 0.75397261
0.33371668 0.17695633 0.04113348
0.08391269 0.17860263 0.71449003
0.85281144 0.59431990 0.52576789
0.61433776 0.58980134 0.21083959
0.83375208 0.17811747 0.54149298
0.58390982 0.17705289 0.21584868
0.86205666 0.58940815 0.04454241
0.59402449 0.59492521 0.74261059
0.83386745 0.17699412 0.04107334
0.58376986 0.17837364 0.71468821
0.01205743 0.59354639 0.15114355
0.93306208 0.17475517 0.60161818
0.18270324 0.17334236 0.15584953
0.26215590 0.59359156 0.10620079
0.03503099 0.62395832 0.73043100
0.93287752 0.17344813 0.10124591
0.18339284 0.17502682 0.65458911
0.94428386 0.62146087 0.52246621
0.51342752 0.59388908 0.15133340
0.43307023 0.17443112 0.60136339
0.68291727 0.17347652 0.15569656
0.76241700 0.59385803 0.10489118
0.43280905 0.17342193 0.10122345
0.68319310 0.17493246 0.65467368
0.44940738 0.72672777 0.64412623
0.45410223 0.68344590 0.64115273
0.80143678 0.67472065 0.72133637
0.36287768 0.67893835 0.39099123
0.55737425 0.68053016 0.87879006
0.12631872 0.66833837 0.55308494
0.44259737 0.78570092 0.65194953
0.57234130 0.76408207 0.52169398
position of ions in cartesian coordinates (Angst):
6.50098537 7.77831373 0.68268637
6.50381412 9.75404251 4.81781556
0.75322526 7.77545238 2.09073829
0.75471427 9.70333008 3.44525414
6.55849548 13.71149780 4.73030165
0.79500141 13.61096013 3.33345578
6.50312406 11.60741205 0.71096099
6.47455342 5.80750787 4.79143821
0.76179490 11.60722438 2.08947174
0.72628226 5.78889742 3.40266696
2.54781163 16.65884902 5.72739015
6.50398440 7.79224188 6.11818998
6.50668265 9.71593899 10.17585303
0.75585010 7.80309339 7.51887918
0.76208671 9.78078166 8.80605317
6.50380976 13.60359502 10.28695586
0.75901634 13.71890572 8.92016518
6.51437050 11.75196007 6.08894964
6.47497274 5.78741406 10.21577522
0.75944670 11.77515355 7.50776817
0.72788124 5.80998553 8.83126334
2.66934900 7.77773224 0.68325749
2.67475532 9.74780238 4.81243182
4.58542493 7.77867210 2.09004134
4.59195527 9.70481673 3.44518901
2.71581092 13.69192040 4.71317325
4.64167194 13.63937233 3.34910608
2.68742971 11.60642762 0.72205293
2.64286556 5.80142679 4.78986843
4.60178052 11.62312341 2.11169137
4.55900448 5.79198341 3.40237176
2.66976059 7.78628946 6.11723468
2.67864841 9.71809627 10.18106737
4.58665080 7.79726330 7.51492531
4.59222149 9.77217683 8.80287536
2.67292499 13.59403717 10.30265861
4.57660524 13.68257503 8.91500437
2.67985228 11.74400967 6.09698656
2.64293545 5.78696655 10.21700091
4.59884846 11.76012422 7.50402487
4.55855251 5.80619546 8.83128101
4.58929104 16.70604363 8.04759907
2.74457436 15.04195628 5.63074531
0.85727536 14.93131827 2.29116626
2.55851928 4.50354920 5.86495768
0.64071961 4.48054187 2.34001586
2.77625071 14.91103122 0.50464774
0.97615464 15.16141364 8.17099721
2.55730429 4.48163140 0.44577422
0.64303133 4.52332593 7.74311422
6.53517935 15.05186465 5.69788332
4.70773169 14.93742670 2.28492346
6.38912556 4.51103867 5.86830021
4.47455934 4.48407690 2.33920827
6.60602639 14.92746869 0.48271768
4.55206907 15.06719485 8.04786404
6.39000966 4.48258848 0.44512246
4.47348681 4.51752648 7.74526195
0.09239729 15.03227458 1.63798195
7.15014803 4.42588439 6.51989264
1.40007320 4.39010328 1.68898188
2.00892688 15.03341857 1.15092557
0.26844598 15.80249320 7.91587066
7.14873372 4.39278203 1.09722825
1.40535767 4.43276425 7.09395238
7.23614165 15.73924229 5.66210216
3.93444643 15.04095362 1.64003940
3.31866048 4.41767743 6.51713141
5.23326333 4.39350104 1.68732410
5.84247771 15.04016724 1.13673299
3.31665903 4.39211848 1.09698485
5.23537704 4.43037447 7.09486889
3.44385369 18.40525285 6.98056343
3.47983080 17.30908755 6.94833883
6.14149019 17.08811013 7.81730979
2.78076795 17.19492844 4.23727362
4.27121462 17.23524294 9.52367637
0.96799298 16.92647123 5.99392530
3.39166791 19.89881864 7.06534656
4.38590862 19.35129532 5.65373330
--------------------------------------------------------------------------------------------------------
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 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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 2348
Maximum index for augmentation-charges 4214 (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 : 1696
total energy-change (2. order) : 0.2098381E+04 (-0.1159950E+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 = 22464.30271155
-Hartree energ DENC = -36647.34250193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74722859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01182305
eigenvalues EBANDS = -528.42557272
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2098.38104142 eV
energy without entropy = 2098.36921837 energy(sigma->0) = 2098.37710041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) :-0.2236016E+04 (-0.2145732E+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 = 22464.30271155
-Hartree energ DENC = -36647.34250193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74722859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01152843
eigenvalues EBANDS = -2764.44159392
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.63527440 eV
energy without entropy = -137.64680283 energy(sigma->0) = -137.63911721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.3263830E+03 (-0.3212052E+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 = 22464.30271155
-Hartree energ DENC = -36647.34250193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74722859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03229717
eigenvalues EBANDS = -3090.78072663
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.01823272 eV
energy without entropy = -463.98593554 energy(sigma->0) = -464.00746699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1312538E+02 (-0.1307602E+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 = 22464.30271155
-Hartree energ DENC = -36647.34250193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74722859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03064259
eigenvalues EBANDS = -3103.90776418
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.14361569 eV
energy without entropy = -477.11297309 energy(sigma->0) = -477.13340149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4641364E+00 (-0.4639094E+00)
number of electron 325.9999859 magnetization
augmentation part 12.3175103 magnetization
Broyden mixing:
rms(total) = 0.43246E+01 rms(broyden)= 0.43215E+01
rms(prec ) = 0.45247E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -36647.34250193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.74722859
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03073029
eigenvalues EBANDS = -3104.37181284
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.60775204 eV
energy without entropy = -477.57702175 energy(sigma->0) = -477.59750861
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2563373E+02 (-0.1467105E+02)
number of electron 325.9999964 magnetization
augmentation part 7.8960334 magnetization
Broyden mixing:
rms(total) = 0.41776E+01 rms(broyden)= 0.41755E+01
rms(prec ) = 0.45832E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5284
0.5284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37037.30756797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.79757657
PAW double counting = 19964.98964536 -19296.46908291
entropy T*S EENTRO = 0.01927837
eigenvalues EBANDS = -2709.18845961
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -451.97402444 eV
energy without entropy = -451.99330281 energy(sigma->0) = -451.98045056
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2191050E+01 (-0.1301174E+02)
number of electron 325.9999867 magnetization
augmentation part 9.5963478 magnetization
Broyden mixing:
rms(total) = 0.21860E+01 rms(broyden)= 0.21830E+01
rms(prec ) = 0.23215E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7585
1.1597 0.3574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37071.98888745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.37078852
PAW double counting = 23487.25995931 -22816.84286077
entropy T*S EENTRO = -0.02236544
eigenvalues EBANDS = -2677.12629446
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.16507454 eV
energy without entropy = -454.14270910 energy(sigma->0) = -454.15761940
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.6424152E+01 (-0.9847718E+00)
number of electron 325.9999873 magnetization
augmentation part 9.6437108 magnetization
Broyden mixing:
rms(total) = 0.13626E+01 rms(broyden)= 0.13625E+01
rms(prec ) = 0.14960E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1143
0.3987 0.9533 1.9908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37121.07829043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.18592910
PAW double counting = 29045.25935887 -28375.76732636
entropy T*S EENTRO = -0.01259925
eigenvalues EBANDS = -2625.51258031
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.74092262 eV
energy without entropy = -447.72832338 energy(sigma->0) = -447.73672287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1136775E+01 (-0.1572988E+01)
number of electron 325.9999923 magnetization
augmentation part 8.8304207 magnetization
Broyden mixing:
rms(total) = 0.11935E+01 rms(broyden)= 0.11831E+01
rms(prec ) = 0.12508E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
1.9735 0.9660 0.3896 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37147.67025742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.46393162
PAW double counting = 34831.03567734 -34162.72274038
entropy T*S EENTRO = 0.02124226
eigenvalues EBANDS = -2602.91658694
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.60414777 eV
energy without entropy = -446.62539003 energy(sigma->0) = -446.61122852
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) : 0.7485106E+00 (-0.4764892E+00)
number of electron 325.9999922 magnetization
augmentation part 8.8137209 magnetization
Broyden mixing:
rms(total) = 0.10922E+01 rms(broyden)= 0.10914E+01
rms(prec ) = 0.11471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8305
1.9215 0.9680 0.3958 0.4337 0.4337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37149.63075866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.49125208
PAW double counting = 34929.84809077 -34261.28934593
entropy T*S EENTRO = 0.01642909
eigenvalues EBANDS = -2600.47589028
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.85563719 eV
energy without entropy = -445.87206628 energy(sigma->0) = -445.86111355
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.5494515E+00 (-0.3845738E-01)
number of electron 325.9999923 magnetization
augmentation part 8.8429364 magnetization
Broyden mixing:
rms(total) = 0.98114E+00 rms(broyden)= 0.98079E+00
rms(prec ) = 0.10403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9039
1.6713 1.0347 1.0347 0.9341 0.4028 0.3459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37148.26249705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.32114686
PAW double counting = 34625.68030851 -33956.86713757
entropy T*S EENTRO = 0.00416467
eigenvalues EBANDS = -2601.36675689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.30618572 eV
energy without entropy = -445.31035039 energy(sigma->0) = -445.30757394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) : 0.7743291E+00 (-0.7589646E+00)
number of electron 325.9999874 magnetization
augmentation part 9.6508295 magnetization
Broyden mixing:
rms(total) = 0.10507E+01 rms(broyden)= 0.10384E+01
rms(prec ) = 0.11639E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9350
2.2262 1.0193 1.0193 0.7770 0.7770 0.3891 0.3368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37149.50938863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.45149025
PAW double counting = 33524.83218593 -32855.31960225
entropy T*S EENTRO = 0.01648700
eigenvalues EBANDS = -2599.18761464
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.53185658 eV
energy without entropy = -444.54834358 energy(sigma->0) = -444.53735225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2032
total energy-change (2. order) : 0.3652032E-01 (-0.6473503E+00)
number of electron 325.9999920 magnetization
augmentation part 8.9259807 magnetization
Broyden mixing:
rms(total) = 0.62488E+00 rms(broyden)= 0.61082E+00
rms(prec ) = 0.66571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8978
2.3183 1.1446 1.1446 0.6960 0.5792 0.5792 0.3901 0.3305
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37151.33606402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.08350940
PAW double counting = 34774.98260995 -34105.65816018
entropy T*S EENTRO = 0.00385975
eigenvalues EBANDS = -2598.75567693
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.49533626 eV
energy without entropy = -444.49919602 energy(sigma->0) = -444.49662285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.4645663E+00 (-0.9604349E-01)
number of electron 325.9999910 magnetization
augmentation part 9.0939554 magnetization
Broyden mixing:
rms(total) = 0.15812E+00 rms(broyden)= 0.15741E+00
rms(prec ) = 0.16967E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9265
2.3526 1.1878 1.1878 1.0182 0.7425 0.5646 0.5646 0.3839 0.3363
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37154.45281457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95579244
PAW double counting = 34571.26044859 -33901.77763373
entropy T*S EENTRO = -0.02108570
eigenvalues EBANDS = -2595.18006274
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03076996 eV
energy without entropy = -444.00968426 energy(sigma->0) = -444.02374139
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2504281E-01 (-0.9514375E-02)
number of electron 325.9999902 magnetization
augmentation part 9.2370315 magnetization
Broyden mixing:
rms(total) = 0.20683E+00 rms(broyden)= 0.20461E+00
rms(prec ) = 0.21981E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9675
2.3248 1.5190 1.5190 0.8930 0.7879 0.7879 0.5596 0.5596 0.3871 0.3375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37156.11627620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94351545
PAW double counting = 34652.99393026 -33983.45963964
entropy T*S EENTRO = -0.06147858
eigenvalues EBANDS = -2593.54044981
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.05581276 eV
energy without entropy = -443.99433418 energy(sigma->0) = -444.03531990
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1801715E-01 (-0.2231295E-02)
number of electron 325.9999902 magnetization
augmentation part 9.2342668 magnetization
Broyden mixing:
rms(total) = 0.17948E+00 rms(broyden)= 0.17935E+00
rms(prec ) = 0.19687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0222
2.3452 1.8205 1.8205 0.9107 0.9107 0.9731 0.5397 0.5397 0.6619 0.3855
0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37159.38093245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.04839348
PAW double counting = 34768.67331390 -34099.14054263
entropy T*S EENTRO = -0.06202086
eigenvalues EBANDS = -2590.39662711
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07382992 eV
energy without entropy = -444.01180905 energy(sigma->0) = -444.05315630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.8011372E-02 (-0.8144110E-03)
number of electron 325.9999903 magnetization
augmentation part 9.2098987 magnetization
Broyden mixing:
rms(total) = 0.11378E+00 rms(broyden)= 0.11370E+00
rms(prec ) = 0.12602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
2.3789 1.5988 1.5988 1.3048 1.3048 0.8920 0.8920 0.5491 0.5491 0.6776
0.3373 0.3859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37161.56742002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.16146337
PAW double counting = 34839.01937131 -34169.47571470
entropy T*S EENTRO = -0.05618196
eigenvalues EBANDS = -2588.33192230
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06581854 eV
energy without entropy = -444.00963659 energy(sigma->0) = -444.04709122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) : 0.3702175E-03 (-0.4041343E-03)
number of electron 325.9999905 magnetization
augmentation part 9.1757967 magnetization
Broyden mixing:
rms(total) = 0.42595E-01 rms(broyden)= 0.41713E-01
rms(prec ) = 0.45663E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0805
2.5852 1.9529 1.9529 1.2738 1.2385 0.9388 0.9388 0.5495 0.5495 0.6716
0.6716 0.3859 0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37162.40930973
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.22497533
PAW double counting = 34844.20064183 -34174.65662904
entropy T*S EENTRO = -0.04650044
eigenvalues EBANDS = -2587.56321204
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.06544833 eV
energy without entropy = -444.01894789 energy(sigma->0) = -444.04994818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.6946335E-02 (-0.3898792E-03)
number of electron 325.9999908 magnetization
augmentation part 9.1393123 magnetization
Broyden mixing:
rms(total) = 0.42776E-01 rms(broyden)= 0.41815E-01
rms(prec ) = 0.46004E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
2.8933 2.5419 1.3960 1.3960 1.0380 1.0380 0.9096 0.8366 0.8366 0.5491
0.5491 0.6537 0.3859 0.3373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37163.61850320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29323606
PAW double counting = 34886.46263203 -34216.92866032
entropy T*S EENTRO = -0.03484997
eigenvalues EBANDS = -2586.43083501
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07239466 eV
energy without entropy = -444.03754469 energy(sigma->0) = -444.06077800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3038762E-02 (-0.1444118E-03)
number of electron 325.9999905 magnetization
augmentation part 9.1855225 magnetization
Broyden mixing:
rms(total) = 0.63514E-01 rms(broyden)= 0.62902E-01
rms(prec ) = 0.70230E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
2.7707 2.4190 1.6250 1.6250 1.0725 1.0725 0.9236 0.9236 0.5505 0.5505
0.3373 0.3859 0.7048 0.7048 0.6437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37164.18061698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27637790
PAW double counting = 34871.57208835 -34202.02961615
entropy T*S EENTRO = -0.05059565
eigenvalues EBANDS = -2585.84765665
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07543342 eV
energy without entropy = -444.02483777 energy(sigma->0) = -444.05856821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.2330568E-02 (-0.5201040E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1614580 magnetization
Broyden mixing:
rms(total) = 0.82633E-02 rms(broyden)= 0.70386E-02
rms(prec ) = 0.84659E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0546
2.7280 2.1628 1.6877 1.6877 1.0691 1.0691 1.1126 0.8614 0.8614 0.5503
0.5503 0.6742 0.6742 0.3373 0.3858 0.4621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37164.04367260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28237168
PAW double counting = 34875.77668284 -34206.23927915
entropy T*S EENTRO = -0.04207941
eigenvalues EBANDS = -2585.99171198
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07310285 eV
energy without entropy = -444.03102344 energy(sigma->0) = -444.05907638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.2576677E-02 (-0.2279551E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1588645 magnetization
Broyden mixing:
rms(total) = 0.30575E-02 rms(broyden)= 0.27508E-02
rms(prec ) = 0.39176E-02
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1709
3.4118 2.6779 2.2935 1.3351 1.3351 1.0339 1.0339 1.1076 0.9872 0.9872
0.5506 0.5506 0.3373 0.3859 0.6357 0.6357 0.6064
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37164.39516618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29361693
PAW double counting = 34881.05387736 -34211.52242933
entropy T*S EENTRO = -0.04122402
eigenvalues EBANDS = -2585.64894006
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07567953 eV
energy without entropy = -444.03445552 energy(sigma->0) = -444.06193819
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2463940E-02 (-0.5616904E-04)
number of electron 325.9999906 magnetization
augmentation part 9.1605104 magnetization
Broyden mixing:
rms(total) = 0.75215E-02 rms(broyden)= 0.75105E-02
rms(prec ) = 0.83356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1703
3.7171 2.6569 2.2767 1.5090 1.5090 1.0402 1.0402 1.1278 0.5506 0.5506
0.8828 0.8090 0.8090 0.3373 0.3859 0.6307 0.6307 0.6026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37165.24382665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31052141
PAW double counting = 34885.10514667 -34215.57866532
entropy T*S EENTRO = -0.04208319
eigenvalues EBANDS = -2584.81382214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07814347 eV
energy without entropy = -444.03606029 energy(sigma->0) = -444.06411574
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1826165E-03 (-0.8898701E-05)
number of electron 325.9999907 magnetization
augmentation part 9.1568325 magnetization
Broyden mixing:
rms(total) = 0.38586E-02 rms(broyden)= 0.37740E-02
rms(prec ) = 0.40121E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1843
4.2842 2.8118 2.3585 1.5179 1.5179 0.9979 0.9979 0.9923 0.9245 0.9245
0.7341 0.7341 0.5506 0.5506 0.3373 0.3859 0.6371 0.6371 0.6076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37165.30620473
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.31149658
PAW double counting = 34888.04902649 -34218.52378763
entropy T*S EENTRO = -0.04072512
eigenvalues EBANDS = -2584.75271744
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07832609 eV
energy without entropy = -444.03760097 energy(sigma->0) = -444.06475105
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.3225741E-03 (-0.4461698E-05)
number of electron 325.9999906 magnetization
augmentation part 9.1606916 magnetization
Broyden mixing:
rms(total) = 0.69059E-02 rms(broyden)= 0.68719E-02
rms(prec ) = 0.76299E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2542
5.1527 2.6681 2.5278 1.5948 1.5948 1.0771 1.0771 1.0189 1.0189 1.0195
0.9262 0.9262 0.5506 0.5506 0.3373 0.3859 0.8034 0.6180 0.6184 0.6184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37165.36720605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30799004
PAW double counting = 34885.20968271 -34215.68429396
entropy T*S EENTRO = -0.04204294
eigenvalues EBANDS = -2584.68736421
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07864866 eV
energy without entropy = -444.03660572 energy(sigma->0) = -444.06463435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.2038163E-03 (-0.6681048E-05)
number of electron 325.9999907 magnetization
augmentation part 9.1559056 magnetization
Broyden mixing:
rms(total) = 0.54349E-02 rms(broyden)= 0.53273E-02
rms(prec ) = 0.58640E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
5.5374 2.7807 2.4778 1.6687 1.6687 1.0355 1.0355 1.1575 1.1575 0.9311
0.9311 0.5506 0.5506 0.7614 0.7614 0.8300 0.3373 0.3859 0.6186 0.6194
0.6194
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37165.38629559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30791075
PAW double counting = 34886.26018654 -34216.73432607
entropy T*S EENTRO = -0.04017236
eigenvalues EBANDS = -2584.67074150
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07885248 eV
energy without entropy = -444.03868012 energy(sigma->0) = -444.06546169
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1336
total energy-change (2. order) :-0.1196473E-03 (-0.2303944E-05)
number of electron 325.9999907 magnetization
augmentation part 9.1576457 magnetization
Broyden mixing:
rms(total) = 0.19359E-02 rms(broyden)= 0.19272E-02
rms(prec ) = 0.20533E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3090
6.4028 2.8986 2.4239 2.0780 1.4256 1.4256 0.9979 0.9979 1.0031 1.0031
1.0436 0.5506 0.5506 0.8906 0.8906 0.3373 0.3859 0.8745 0.7635 0.6210
0.6164 0.6164
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37165.39852917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30478114
PAW double counting = 34884.45970466 -34214.93291409
entropy T*S EENTRO = -0.04079905
eigenvalues EBANDS = -2584.65580137
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07897213 eV
energy without entropy = -444.03817308 energy(sigma->0) = -444.06537244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1248
total energy-change (2. order) :-0.6243835E-04 (-0.1244221E-05)
number of electron 325.9999907 magnetization
augmentation part 9.1580957 magnetization
Broyden mixing:
rms(total) = 0.10310E-02 rms(broyden)= 0.10251E-02
rms(prec ) = 0.10766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3139
6.5999 2.9662 2.2677 2.2677 1.4209 1.4209 1.3841 1.0479 1.0479 0.9952
0.9952 0.5506 0.5506 0.8907 0.8631 0.8631 0.7554 0.7554 0.3373 0.3859
0.6185 0.6178 0.6178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37165.40943954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30313101
PAW double counting = 34883.71077376 -34214.18301544
entropy T*S EENTRO = -0.04092269
eigenvalues EBANDS = -2584.64414742
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07903456 eV
energy without entropy = -444.03811188 energy(sigma->0) = -444.06539367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2360497E-04 (-0.8597663E-06)
number of electron 325.9999907 magnetization
augmentation part 9.1580116 magnetization
Broyden mixing:
rms(total) = 0.88207E-03 rms(broyden)= 0.88188E-03
rms(prec ) = 0.94828E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3367
6.8728 2.8793 2.5850 2.5850 1.4889 1.4889 1.3261 1.0313 1.0313 0.9450
0.9450 0.9103 0.9103 0.5506 0.5506 0.9168 0.8698 0.8698 0.3373 0.3859
0.7453 0.6205 0.6174 0.6174
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37165.41219065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30288940
PAW double counting = 34883.08805781 -34213.55981176
entropy T*S EENTRO = -0.04088259
eigenvalues EBANDS = -2584.64170614
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07905817 eV
energy without entropy = -444.03817558 energy(sigma->0) = -444.06543064
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.2223911E-04 (-0.3106078E-06)
number of electron 325.9999907 magnetization
augmentation part 9.1584012 magnetization
Broyden mixing:
rms(total) = 0.38542E-03 rms(broyden)= 0.37544E-03
rms(prec ) = 0.42006E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3569
7.2026 3.2177 2.5161 2.5161 1.5652 1.5652 1.1135 1.1135 1.0336 1.0336
1.1737 0.9642 0.9642 0.5506 0.5506 0.8329 0.8329 0.9021 0.9021 0.3373
0.3859 0.7940 0.6196 0.6175 0.6175
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37165.41418867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30231278
PAW double counting = 34882.47931073 -34212.95056121
entropy T*S EENTRO = -0.04102330
eigenvalues EBANDS = -2584.63951649
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07908041 eV
energy without entropy = -444.03805711 energy(sigma->0) = -444.06540598
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1665821E-04 (-0.2328745E-06)
number of electron 325.9999907 magnetization
augmentation part 9.1581984 magnetization
Broyden mixing:
rms(total) = 0.21911E-03 rms(broyden)= 0.21630E-03
rms(prec ) = 0.24204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
7.2324 2.9282 2.9282 2.4736 1.6506 1.6506 1.0635 1.0635 1.1180 1.1180
1.0211 1.0211 0.5506 0.5506 1.0594 1.0594 0.8498 0.8498 0.3373 0.3859
0.8785 0.8785 0.6172 0.6172 0.6195 0.7219
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37165.41063708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30206218
PAW double counting = 34882.13857418 -34212.60966973
entropy T*S EENTRO = -0.04095314
eigenvalues EBANDS = -2584.64305923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07909707 eV
energy without entropy = -444.03814393 energy(sigma->0) = -444.06544602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 944
total energy-change (2. order) :-0.9475614E-05 (-0.7506679E-07)
number of electron 325.9999907 magnetization
augmentation part 9.1581984 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22464.30271155
-Hartree energ DENC = -37165.41160697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.30202892
PAW double counting = 34882.13970112 -34212.61077219
entropy T*S EENTRO = -0.04094958
eigenvalues EBANDS = -2584.64209360
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.07910654 eV
energy without entropy = -444.03815696 energy(sigma->0) = -444.06545668
--------------------------------------------------------------------------------------------------------
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 -89.7552 2 -89.7891 3 -89.7558 4 -89.7597 5 -89.8962
6 -89.9107 7 -89.6334 8 -90.1029 9 -89.6347 10 -90.0954
11 -90.3628 12 -89.7316 13 -89.7632 14 -89.7401 15 -89.8143
16 -89.8905 17 -89.8874 18 -89.7376 19 -90.0908 20 -89.7466
21 -90.1017 22 -89.7540 23 -89.8038 24 -89.7556 25 -89.7550
26 -89.9995 27 -89.8939 28 -89.6009 29 -90.1062 30 -89.6269
31 -90.0956 32 -89.7364 33 -89.7630 34 -89.7377 35 -89.8089
36 -89.8366 37 -89.9777 38 -89.7636 39 -90.0912 40 -89.7681
41 -90.1018 42 -90.2684 43 -76.5866 44 -76.6984 45 -76.8846
46 -76.8860 47 -76.6125 48 -76.4602 49 -76.8858 50 -76.8875
51 -76.4108 52 -76.6590 53 -76.8792 54 -76.8841 55 -76.6711
56 -76.5060 57 -76.8850 58 -76.8818 59 -39.8908 60 -40.1876
61 -40.2193 62 -39.8164 63 -40.2071 64 -40.2153 65 -40.1935
66 -40.2172 67 -39.8098 68 -40.1955 69 -40.2157 70 -39.8358
71 -40.2185 72 -40.1869 73 -37.4709 74 -67.8743 75 -80.6335
76 -80.3757 77 -80.3603 78 -80.9937 79 -79.0266 80 -78.6326
E-fermi : -0.7967 XC(G=0): -5.5510 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2195 2.00000
2 -24.9368 2.00000
3 -24.4594 2.00000
4 -24.3693 2.00000
5 -22.5792 2.00000
6 -21.6248 2.00000
7 -21.5811 2.00000
8 -21.4740 2.00000
9 -21.0919 2.00000
10 -21.0917 2.00000
11 -21.0893 2.00000
12 -21.0879 2.00000
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14 -20.8646 2.00000
15 -20.7560 2.00000
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17 -20.6517 2.00000
18 -20.6479 2.00000
19 -20.5913 2.00000
20 -20.5900 2.00000
21 -20.5667 2.00000
22 -20.3153 2.00000
23 -15.9132 2.00000
24 -12.2685 2.00000
25 -11.5881 2.00000
26 -11.2730 2.00000
27 -11.1919 2.00000
28 -10.8589 2.00000
29 -10.8436 2.00000
30 -10.6383 2.00000
31 -10.5402 2.00000
32 -10.3507 2.00000
33 -10.3235 2.00000
34 -10.2269 2.00000
35 -10.2144 2.00000
36 -10.1304 2.00000
37 -10.1106 2.00000
38 -9.9952 2.00000
39 -9.9529 2.00000
40 -9.9453 2.00000
41 -9.6335 2.00000
42 -9.5911 2.00000
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44 -9.5285 2.00000
45 -9.4069 2.00000
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48 -9.0727 2.00000
49 -8.9909 2.00000
50 -8.7852 2.00000
51 -8.7544 2.00000
52 -8.6113 2.00000
53 -8.5796 2.00000
54 -8.3759 2.00000
55 -8.2432 2.00000
56 -8.0533 2.00000
57 -7.9819 2.00000
58 -7.8694 2.00000
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60 -7.6995 2.00000
61 -7.5932 2.00000
62 -7.5484 2.00000
63 -7.4903 2.00000
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65 -7.0521 2.00000
66 -6.9893 2.00000
67 -6.9429 2.00000
68 -6.9056 2.00000
69 -6.8637 2.00000
70 -6.8160 2.00000
71 -6.8012 2.00000
72 -6.7479 2.00000
73 -6.6909 2.00000
74 -6.6471 2.00000
75 -6.5872 2.00000
76 -6.5442 2.00000
77 -6.4264 2.00000
78 -6.2791 2.00000
79 -6.2097 2.00000
80 -6.1497 2.00000
81 -5.9181 2.00000
82 -5.7726 2.00000
83 -5.7279 2.00000
84 -5.6578 2.00000
85 -5.6345 2.00000
86 -5.6157 2.00000
87 -5.5635 2.00000
88 -5.5399 2.00000
89 -5.4766 2.00000
90 -5.4088 2.00000
91 -5.2897 2.00000
92 -5.2457 2.00000
93 -5.1140 2.00000
94 -5.0379 2.00000
95 -4.9773 2.00000
96 -4.9501 2.00000
97 -4.9126 2.00000
98 -4.9088 2.00000
99 -4.8789 2.00000
100 -4.8336 2.00000
101 -4.7751 2.00000
102 -4.6805 2.00000
103 -4.6529 2.00000
104 -4.6099 2.00000
105 -4.6030 2.00000
106 -4.5820 2.00000
107 -4.5506 2.00000
108 -4.5390 2.00000
109 -4.4864 2.00000
110 -4.4498 2.00000
111 -4.4167 2.00000
112 -4.3890 2.00000
113 -4.3543 2.00000
114 -4.3221 2.00000
115 -4.3070 2.00000
116 -4.2849 2.00000
117 -4.1574 2.00000
118 -4.1133 2.00000
119 -4.0302 2.00000
120 -4.0209 2.00000
121 -3.9895 2.00000
122 -3.9714 2.00000
123 -3.9128 2.00000
124 -3.6769 2.00000
125 -3.6350 2.00000
126 -3.6287 2.00000
127 -3.6112 2.00000
128 -3.5109 2.00000
129 -3.4501 2.00000
130 -3.4014 2.00000
131 -3.3870 2.00000
132 -3.3628 2.00000
133 -3.3557 2.00000
134 -3.1486 2.00000
135 -3.1057 2.00000
136 -3.0631 2.00000
137 -2.8279 2.00000
138 -2.5549 2.00000
139 -2.5396 2.00000
140 -2.4568 2.00000
141 -2.3675 2.00000
142 -2.3434 2.00000
143 -2.2428 2.00000
144 -2.2329 2.00000
145 -2.2227 2.00000
146 -2.1984 2.00000
147 -2.1565 2.00000
148 -2.1441 2.00000
149 -2.1243 2.00000
150 -2.0736 2.00000
151 -2.0164 2.00000
152 -1.9723 2.00000
153 -1.8701 2.00000
154 -1.8544 2.00000
155 -1.7946 2.00000
156 -1.7202 2.00000
157 -1.6655 2.00000
158 -1.5576 2.00000
159 -1.4410 2.00005
160 -1.3597 2.00051
161 -1.0923 2.05720
162 -0.8836 1.66455
163 -0.7536 0.64484
164 -0.5628 -0.06990
165 0.3981 -0.00000
166 0.7195 -0.00000
167 0.7256 -0.00000
168 0.7904 -0.00000
169 0.7970 -0.00000
170 0.8015 -0.00000
171 0.9771 -0.00000
172 1.0015 -0.00000
173 1.0403 -0.00000
174 1.0890 -0.00000
175 1.1475 -0.00000
176 1.2924 -0.00000
177 1.3086 -0.00000
178 1.4577 -0.00000
179 1.6441 -0.00000
180 1.6801 -0.00000
181 1.7903 -0.00000
182 1.7964 -0.00000
183 2.1553 -0.00000
184 2.1627 -0.00000
185 2.2302 -0.00000
186 2.3127 -0.00000
187 2.3273 -0.00000
188 2.3647 -0.00000
189 2.4840 -0.00000
190 2.5295 -0.00000
191 2.5508 -0.00000
192 2.5709 -0.00000
193 2.6066 -0.00000
194 2.6385 -0.00000
195 2.6625 -0.00000
196 2.8971 -0.00000
197 2.9017 -0.00000
198 2.9629 -0.00000
199 3.0783 -0.00000
200 3.2355 -0.00000
201 3.2608 -0.00000
202 3.2638 -0.00000
203 3.2871 -0.00000
204 3.2979 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2185 2.00000
2 -24.9367 2.00000
3 -24.4587 2.00000
4 -24.3688 2.00000
5 -22.5789 2.00000
6 -21.4679 2.00000
7 -21.4650 2.00000
8 -21.4343 2.00000
9 -21.4319 2.00000
10 -21.3158 2.00000
11 -21.2830 2.00000
12 -20.7731 2.00000
13 -20.7701 2.00000
14 -20.7363 2.00000
15 -20.7339 2.00000
16 -20.7302 2.00000
17 -20.7162 2.00000
18 -20.6402 2.00000
19 -20.5890 2.00000
20 -20.5680 2.00000
21 -20.4922 2.00000
22 -20.4564 2.00000
23 -15.9125 2.00000
24 -11.7410 2.00000
25 -11.7340 2.00000
26 -11.1204 2.00000
27 -11.0978 2.00000
28 -10.8948 2.00000
29 -10.8499 2.00000
30 -10.7343 2.00000
31 -10.7246 2.00000
32 -10.6619 2.00000
33 -10.5369 2.00000
34 -10.4746 2.00000
35 -10.4278 2.00000
36 -10.2694 2.00000
37 -10.2086 2.00000
38 -10.1934 2.00000
39 -10.1585 2.00000
40 -9.6781 2.00000
41 -9.6365 2.00000
42 -9.5929 2.00000
43 -9.5047 2.00000
44 -9.4726 2.00000
45 -9.3765 2.00000
46 -9.3081 2.00000
47 -9.3043 2.00000
48 -9.2752 2.00000
49 -9.2226 2.00000
50 -8.6118 2.00000
51 -8.5808 2.00000
52 -8.5642 2.00000
53 -8.3645 2.00000
54 -8.3567 2.00000
55 -8.2793 2.00000
56 -8.1875 2.00000
57 -7.9645 2.00000
58 -7.8619 2.00000
59 -7.6886 2.00000
60 -7.4560 2.00000
61 -7.4483 2.00000
62 -7.3819 2.00000
63 -7.3568 2.00000
64 -7.2605 2.00000
65 -7.2253 2.00000
66 -7.0219 2.00000
67 -6.8749 2.00000
68 -6.7980 2.00000
69 -6.7790 2.00000
70 -6.6807 2.00000
71 -6.5956 2.00000
72 -6.5434 2.00000
73 -6.4847 2.00000
74 -6.4103 2.00000
75 -6.2769 2.00000
76 -6.0063 2.00000
77 -5.9387 2.00000
78 -5.9010 2.00000
79 -5.8528 2.00000
80 -5.8006 2.00000
81 -5.7554 2.00000
82 -5.7328 2.00000
83 -5.6537 2.00000
84 -5.6108 2.00000
85 -5.5426 2.00000
86 -5.4969 2.00000
87 -5.4153 2.00000
88 -5.3694 2.00000
89 -5.3465 2.00000
90 -5.2973 2.00000
91 -5.2854 2.00000
92 -5.2503 2.00000
93 -5.2087 2.00000
94 -5.1486 2.00000
95 -5.1017 2.00000
96 -5.0554 2.00000
97 -4.9638 2.00000
98 -4.9177 2.00000
99 -4.9002 2.00000
100 -4.8724 2.00000
101 -4.8649 2.00000
102 -4.8177 2.00000
103 -4.8084 2.00000
104 -4.7924 2.00000
105 -4.6887 2.00000
106 -4.6681 2.00000
107 -4.5928 2.00000
108 -4.5854 2.00000
109 -4.5392 2.00000
110 -4.4793 2.00000
111 -4.4611 2.00000
112 -4.4230 2.00000
113 -4.3844 2.00000
114 -4.3716 2.00000
115 -4.2564 2.00000
116 -4.2324 2.00000
117 -4.2088 2.00000
118 -4.1737 2.00000
119 -4.1157 2.00000
120 -4.0906 2.00000
121 -3.9826 2.00000
122 -3.9668 2.00000
123 -3.8806 2.00000
124 -3.8461 2.00000
125 -3.8115 2.00000
126 -3.7556 2.00000
127 -3.7385 2.00000
128 -3.7171 2.00000
129 -3.5912 2.00000
130 -3.5503 2.00000
131 -3.3634 2.00000
132 -3.3411 2.00000
133 -3.2635 2.00000
134 -3.2450 2.00000
135 -3.1738 2.00000
136 -3.1693 2.00000
137 -3.1446 2.00000
138 -3.0017 2.00000
139 -2.9934 2.00000
140 -2.9858 2.00000
141 -2.9302 2.00000
142 -2.8396 2.00000
143 -2.8094 2.00000
144 -2.7635 2.00000
145 -2.5964 2.00000
146 -2.5246 2.00000
147 -2.3408 2.00000
148 -2.2437 2.00000
149 -2.2404 2.00000
150 -2.1260 2.00000
151 -2.1215 2.00000
152 -2.0671 2.00000
153 -2.0627 2.00000
154 -1.9526 2.00000
155 -1.9506 2.00000
156 -1.8279 2.00000
157 -1.8237 2.00000
158 -1.7919 2.00000
159 -1.7557 2.00000
160 -1.7468 2.00000
161 -1.6259 2.00000
162 -1.6018 2.00000
163 -1.4241 2.00008
164 -0.7525 0.63598
165 0.4662 -0.00000
166 0.4754 -0.00000
167 0.9382 -0.00000
168 0.9430 -0.00000
169 1.6265 -0.00000
170 1.6517 -0.00000
171 1.7078 -0.00000
172 1.7118 -0.00000
173 1.7254 -0.00000
174 1.7464 -0.00000
175 1.8832 -0.00000
176 1.8869 -0.00000
177 2.0744 -0.00000
178 2.0853 -0.00000
179 2.2864 -0.00000
180 2.3040 -0.00000
181 2.3430 -0.00000
182 2.3549 -0.00000
183 2.4550 -0.00000
184 2.4608 -0.00000
185 2.4751 -0.00000
186 2.4835 -0.00000
187 2.4971 -0.00000
188 2.5056 -0.00000
189 2.6907 -0.00000
190 2.6955 -0.00000
191 2.7228 -0.00000
192 2.7380 -0.00000
193 2.9025 -0.00000
194 2.9246 -0.00000
195 3.4237 -0.00000
196 3.4290 -0.00000
197 3.5082 -0.00000
198 3.5158 -0.00000
199 3.5817 -0.00000
200 3.5968 -0.00000
201 3.6084 -0.00000
202 3.6188 -0.00000
203 3.7121 -0.00000
204 3.7311 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.2190 2.00000
2 -24.9363 2.00000
3 -24.4591 2.00000
4 -24.3690 2.00000
5 -22.5789 2.00000
6 -21.6087 2.00000
7 -21.5980 2.00000
8 -21.4736 2.00000
9 -21.0914 2.00000
10 -21.0908 2.00000
11 -21.0902 2.00000
12 -21.0882 2.00000
13 -20.9011 2.00000
14 -20.8645 2.00000
15 -20.7609 2.00000
16 -20.6852 2.00000
17 -20.6449 2.00000
18 -20.6289 2.00000
19 -20.6124 2.00000
20 -20.5894 2.00000
21 -20.5625 2.00000
22 -20.3173 2.00000
23 -15.9132 2.00000
24 -12.0217 2.00000
25 -11.9861 2.00000
26 -11.3762 2.00000
27 -11.3389 2.00000
28 -10.7513 2.00000
29 -10.6925 2.00000
30 -10.3850 2.00000
31 -10.2870 2.00000
32 -10.2474 2.00000
33 -10.2425 2.00000
34 -10.1790 2.00000
35 -10.1091 2.00000
36 -10.0832 2.00000
37 -10.0708 2.00000
38 -10.0425 2.00000
39 -9.9905 2.00000
40 -9.9639 2.00000
41 -9.9541 2.00000
42 -9.6538 2.00000
43 -9.6156 2.00000
44 -9.5694 2.00000
45 -9.5488 2.00000
46 -9.2740 2.00000
47 -9.2480 2.00000
48 -9.2030 2.00000
49 -9.1563 2.00000
50 -8.7540 2.00000
51 -8.6999 2.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28401.32035-33840.13002 27903.04674 116.93648 -88.16501 -88.99047
Hartree 32833.17279-27552.87127 31885.20375 96.51525 -98.58815 -61.85943
E(xc) -1327.78602 -1329.21915 -1327.28328 0.15807 -0.06271 -0.13119
Local -65486.98012 57118.14424-64014.15240 -228.10746 194.54990 135.32758
n-local 894.29771 908.13437 910.58610 -3.14443 3.35593 1.53983
augment -24.64456 -18.48032 -26.37442 1.82303 -1.85051 3.97514
Kinetic 4560.99880 4552.64880 4504.56298 16.30707 -10.65584 9.08128
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -5.0644047 -17.2166956 -19.8538732 0.4880012 -1.4163896 -1.0572703
in kB -3.8578467 -13.1149418 -15.1238308 0.3717384 -1.0789450 -0.8053832
external PRESSURE = -10.6988731 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.259E+02 0.621E+03 0.503E+02 -.495E+02 -.642E+03 -.565E+02 0.236E+02 0.209E+02 0.625E+01 0.593E-04 -.192E-03 0.134E-03
0.262E+02 0.622E+03 -.501E+02 -.500E+02 -.643E+03 0.565E+02 0.239E+02 0.209E+02 -.646E+01 0.278E-04 -.832E-03 -.590E-03
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-.179E+02 -.349E+03 -.834E+02 0.505E+02 0.355E+03 0.786E+02 -.331E+02 -.535E+01 0.456E+01 0.417E-05 0.191E-02 -.730E-03
0.263E+02 0.622E+03 0.505E+02 -.501E+02 -.643E+03 -.569E+02 0.239E+02 0.209E+02 0.638E+01 0.286E-04 -.125E-02 -.142E-03
0.259E+02 0.618E+03 -.505E+02 -.496E+02 -.638E+03 0.564E+02 0.237E+02 0.205E+02 -.590E+01 0.432E-04 -.571E-03 0.581E-03
0.426E+02 -.315E+03 0.497E+02 -.708E+02 0.316E+03 -.290E+02 0.282E+02 -.911E+00 -.206E+02 -.121E-03 0.186E-02 0.315E-03
-.471E+02 -.442E+03 -.235E+02 0.692E+02 0.463E+03 0.293E+02 -.221E+02 -.210E+02 -.579E+01 -.112E-04 0.136E-02 0.218E-03
0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.641E+03 -.565E+02 0.236E+02 0.209E+02 0.618E+01 0.182E-04 -.191E-03 0.135E-03
0.262E+02 0.622E+03 -.500E+02 -.500E+02 -.643E+03 0.564E+02 0.238E+02 0.209E+02 -.646E+01 0.148E-04 -.840E-03 -.582E-03
-.454E+02 -.448E+03 0.609E+01 0.679E+02 0.469E+03 -.126E+02 -.225E+02 -.208E+02 0.656E+01 -.113E-03 0.122E-02 0.176E-03
-.561E+01 -.202E+03 -.115E+02 0.407E+01 0.198E+03 -.645E+01 0.158E+01 0.399E+01 0.180E+02 -.269E-04 0.222E-02 -.660E-03
0.261E+02 0.622E+03 0.507E+02 -.500E+02 -.643E+03 -.571E+02 0.238E+02 0.209E+02 0.639E+01 0.215E-04 -.123E-02 -.143E-03
0.260E+02 0.618E+03 -.506E+02 -.497E+02 -.639E+03 0.566E+02 0.237E+02 0.206E+02 -.596E+01 0.360E-04 -.587E-03 0.571E-03
0.401E+02 -.859E+02 0.309E+02 -.452E+02 0.868E+02 -.354E+02 0.509E+01 -.926E+00 0.448E+01 0.164E-03 0.114E-03 0.172E-03
-.411E+02 0.109E+03 -.307E+02 0.464E+02 -.110E+03 0.354E+02 -.527E+01 0.826E+00 -.466E+01 0.422E-06 -.682E-04 0.577E-04
-.417E+02 0.110E+03 0.311E+02 0.470E+02 -.110E+03 -.358E+02 -.530E+01 0.870E+00 0.469E+01 -.451E-05 -.182E-03 -.803E-04
0.416E+02 -.854E+02 -.289E+02 -.467E+02 0.865E+02 0.333E+02 0.510E+01 -.108E+01 -.442E+01 0.229E-04 0.162E-03 0.658E-04
0.466E+02 -.117E+03 -.381E+01 -.518E+02 0.122E+03 0.195E+01 0.545E+01 -.530E+01 0.210E+01 -.467E-04 0.342E-03 -.121E-03
-.416E+02 0.109E+03 -.309E+02 0.468E+02 -.110E+03 0.356E+02 -.529E+01 0.865E+00 -.469E+01 0.760E-05 -.202E-03 -.534E-04
-.412E+02 0.109E+03 0.303E+02 0.465E+02 -.110E+03 -.350E+02 -.528E+01 0.863E+00 0.464E+01 0.181E-04 -.897E-04 0.725E-04
-.346E+02 -.115E+03 0.228E+02 0.401E+02 0.121E+03 -.229E+02 -.555E+01 -.576E+01 0.113E+00 -.270E-04 0.287E-03 0.602E-04
0.373E+02 -.826E+02 0.293E+02 -.424E+02 0.835E+02 -.337E+02 0.511E+01 -.945E+00 0.439E+01 0.205E-03 0.171E-03 0.204E-03
-.412E+02 0.109E+03 -.308E+02 0.465E+02 -.110E+03 0.355E+02 -.527E+01 0.833E+00 -.467E+01 0.267E-04 -.744E-04 0.760E-04
-.416E+02 0.110E+03 0.311E+02 0.469E+02 -.110E+03 -.358E+02 -.529E+01 0.871E+00 0.470E+01 0.505E-05 -.184E-03 -.895E-04
0.347E+02 -.851E+02 -.334E+02 -.397E+02 0.861E+02 0.378E+02 0.505E+01 -.100E+01 -.444E+01 -.473E-04 0.159E-03 0.575E-04
-.416E+02 0.110E+03 -.310E+02 0.469E+02 -.110E+03 0.357E+02 -.530E+01 0.863E+00 -.469E+01 -.555E-05 -.205E-03 -.651E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.350E+02 -.527E+01 0.839E+00 0.465E+01 0.370E-04 -.928E-04 0.506E-04
0.149E+02 -.126E+03 -.190E+02 -.151E+02 0.131E+03 0.191E+02 0.135E+00 -.517E+01 -.967E-01 0.272E-03 0.790E-03 -.341E-03
0.239E+02 -.471E+03 -.348E+02 -.255E+02 0.472E+03 0.365E+02 0.158E+01 0.183E-01 -.146E+01 0.501E-03 0.286E-02 -.739E-03
-.208E+03 -.753E+03 -.627E+02 0.250E+03 0.767E+03 0.558E+02 -.415E+02 -.135E+02 0.693E+01 -.101E-02 0.252E-02 -.973E-03
-.190E+02 -.755E+03 0.342E+03 0.266E+02 0.773E+03 -.386E+03 -.767E+01 -.174E+02 0.439E+02 0.867E-03 0.230E-02 0.213E-02
0.451E+02 -.784E+03 -.332E+03 -.551E+02 0.801E+03 0.376E+03 0.102E+02 -.168E+02 -.432E+02 -.727E-04 0.230E-02 -.139E-02
0.195E+03 -.743E+03 0.448E+02 -.234E+03 0.755E+03 -.367E+02 0.390E+02 -.121E+02 -.827E+01 0.686E-03 0.220E-02 0.427E-03
0.116E+03 -.838E+03 -.168E+03 -.120E+03 0.851E+03 0.173E+03 0.403E+01 -.129E+02 -.560E+01 0.336E-02 -.410E-03 -.390E-02
-.176E+03 -.747E+03 0.256E+03 0.182E+03 0.748E+03 -.264E+03 -.572E+01 0.194E+00 0.776E+01 -.157E-02 0.188E-02 0.303E-02
-----------------------------------------------------------------------------------------------
-.695E+02 0.123E+02 0.126E+02 0.568E-13 0.455E-12 -.114E-12 0.695E+02 -.123E+02 -.126E+02 0.416E-02 0.247E-01 -.170E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50099 7.77831 0.68269 -0.000052 -0.005881 -0.002625
6.50381 9.75404 4.81782 0.006185 -0.002024 0.016037
0.75323 7.77545 2.09074 0.000100 -0.002018 0.004569
0.75471 9.70333 3.44525 0.004513 0.003540 -0.009522
6.55850 13.71150 4.73030 -0.004553 -0.010751 0.006382
0.79500 13.61096 3.33346 0.018744 0.028779 -0.001116
6.50312 11.60741 0.71096 0.034911 0.051183 -0.047193
6.47455 5.80751 4.79144 0.001783 -0.000960 0.005716
0.76179 11.60722 2.08947 0.013193 0.019613 0.030588
0.72628 5.78890 3.40267 0.001776 -0.000835 -0.007717
2.54781 16.65885 5.72739 0.185222 0.101791 -0.115005
6.50398 7.79224 6.11819 -0.001357 0.000554 -0.005870
6.50668 9.71594 10.17585 -0.000375 -0.009136 0.014261
0.75585 7.80309 7.51888 0.003492 0.005377 0.002108
0.76209 9.78078 8.80605 0.002334 0.030872 -0.022500
6.50381 13.60360 10.28696 0.040471 0.037278 -0.009520
0.75902 13.71891 8.92017 0.034212 -0.236021 0.123202
6.51437 11.75196 6.08895 0.004379 0.004195 0.030527
6.47497 5.78741 10.21578 -0.000179 0.000139 0.009575
0.75945 11.77515 7.50777 0.003592 0.038445 0.030639
0.72788 5.80999 8.83126 0.001529 -0.005372 -0.003446
2.66935 7.77773 0.68326 0.001063 -0.002921 -0.002946
2.67476 9.74780 4.81243 -0.007235 0.043951 0.033366
4.58542 7.77867 2.09004 -0.000818 -0.012702 0.004062
4.59196 9.70482 3.44519 -0.005263 0.001946 -0.011879
2.71581 13.69192 4.71317 -0.005816 -0.306606 -0.188510
4.64167 13.63937 3.34911 -0.007792 -0.000946 -0.019635
2.68743 11.60643 0.72205 -0.013982 0.018471 -0.030611
2.64287 5.80143 4.78987 0.003262 0.004627 0.005589
4.60178 11.62312 2.11169 -0.002013 0.012147 -0.004335
4.55900 5.79198 3.40237 0.001337 -0.002164 -0.006224
2.66976 7.78629 6.11723 0.004750 0.021214 -0.013861
2.67865 9.71810 10.18107 -0.001851 -0.009294 0.008852
4.58665 7.79726 7.51493 -0.000024 0.004166 0.011444
4.59222 9.77218 8.80288 -0.005212 0.002786 -0.012790
2.67292 13.59404 10.30266 -0.002963 -0.007128 0.046789
4.57661 13.68258 8.91500 -0.006096 -0.171437 0.114657
2.67985 11.74401 6.09699 -0.014636 0.047343 -0.000814
2.64294 5.78697 10.21700 0.003584 -0.001905 0.007315
4.59885 11.76012 7.50402 -0.015984 -0.010665 -0.005166
4.55855 5.80620 8.83128 0.003917 0.000756 -0.007815
4.58929 16.70604 8.04760 -0.098177 -0.095175 0.020435
2.74457 15.04196 5.63075 -0.109563 -0.121609 0.214330
0.85728 14.93132 2.29117 -0.019742 -0.000456 0.017490
2.55852 4.50355 5.86496 0.005278 -0.001597 -0.000417
0.64072 4.48054 2.34002 0.005272 -0.006194 0.002161
2.77625 14.91103 0.50465 -0.010503 -0.014558 -0.004204
0.97615 15.16141 8.17100 -0.365670 0.523899 -0.277193
2.55730 4.48163 0.44577 0.005325 -0.006987 -0.001845
0.64303 4.52333 7.74311 0.004985 -0.010883 0.000933
6.53518 15.05186 5.69788 0.021077 -0.027102 -0.002348
4.70773 14.93743 2.28492 -0.001723 0.008093 0.009721
6.38913 4.51104 5.86830 0.004777 -0.003542 -0.002227
4.47456 4.48408 2.33921 0.005590 -0.006389 0.002332
6.60603 14.92747 0.48272 -0.015206 0.006330 -0.004258
4.55207 15.06719 8.04786 0.036668 0.021598 -0.011531
6.39001 4.48259 0.44512 0.005158 -0.007035 -0.002796
4.47349 4.51753 7.74526 0.006012 -0.006759 0.001938
0.09240 15.03227 1.63798 0.001570 -0.024066 0.012456
7.15015 4.42588 6.51989 -0.001702 0.003394 -0.003448
1.40007 4.39010 1.68898 -0.002507 0.003102 0.002059
2.00893 15.03342 1.15093 0.019729 -0.003853 -0.010185
0.26845 15.80249 7.91587 0.266686 -0.406209 0.244062
7.14873 4.39278 1.09723 -0.002149 0.002839 -0.003215
1.40536 4.43276 7.09395 -0.000646 0.000063 -0.000077
7.23614 15.73924 5.66210 -0.074821 0.006123 -0.064563
3.93445 15.04095 1.64004 0.000496 -0.012669 0.031706
3.31866 4.41768 6.51713 0.000083 0.004498 -0.002568
5.23326 4.39350 1.68732 -0.002146 0.004315 0.003244
5.84248 15.04017 1.13673 -0.011276 0.010651 0.006447
3.31666 4.39212 1.09698 -0.002201 0.003652 -0.001744
5.23538 4.43037 7.09487 -0.001416 0.001141 0.001869
3.44385 18.40525 6.98056 -0.091558 -0.796004 0.059198
3.47983 17.30909 6.94834 0.009400 0.480150 0.171375
6.14149 17.08811 7.81731 -0.154640 0.000002 -0.009819
2.78077 17.19493 4.23727 -0.042010 0.086638 0.206925
4.27121 17.23524 9.52368 0.110834 -0.036410 -0.011989
0.96799 16.92647 5.99393 -0.049661 -0.014658 -0.189493
3.39167 19.89882 7.06535 0.304875 0.040678 -0.425089
4.38591 19.35130 5.65373 -0.034648 0.714582 0.043747
-----------------------------------------------------------------------------------
total drift: 0.006927 0.003982 0.003591
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.0791065424 eV
energy without entropy= -444.0381569609 energy(sigma->0) = -444.06545668
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.724 0.927 0.061 1.711
3 0.724 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.705 0.923 0.165 1.792
6 0.710 0.924 0.151 1.785
7 0.726 0.938 0.059 1.723
8 0.706 0.915 0.148 1.769
9 0.726 0.938 0.059 1.723
10 0.706 0.916 0.148 1.771
11 0.629 0.954 0.482 2.065
12 0.725 0.926 0.057 1.708
13 0.723 0.932 0.062 1.717
14 0.725 0.925 0.057 1.707
15 0.724 0.921 0.060 1.705
16 0.711 0.923 0.151 1.785
17 0.705 0.922 0.170 1.798
18 0.726 0.918 0.055 1.700
19 0.706 0.917 0.149 1.772
20 0.727 0.912 0.054 1.693
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.925 0.061 1.709
24 0.724 0.925 0.057 1.707
25 0.723 0.933 0.062 1.719
26 0.703 0.921 0.175 1.799
27 0.711 0.921 0.152 1.784
28 0.726 0.940 0.059 1.725
29 0.706 0.915 0.148 1.769
30 0.726 0.937 0.059 1.722
31 0.706 0.916 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 0.925 0.057 1.707
35 0.723 0.923 0.060 1.707
36 0.711 0.925 0.152 1.788
37 0.703 0.921 0.175 1.799
38 0.725 0.916 0.055 1.696
39 0.706 0.917 0.149 1.772
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.148 1.770
42 0.628 0.952 0.482 2.062
43 1.236 2.983 0.005 4.224
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.243 2.944 0.009 4.197
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.942 0.010 4.196
52 1.247 2.936 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.247 2.935 0.009 4.191
56 1.236 2.978 0.005 4.219
57 1.247 2.932 0.009 4.188
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 0.145 0.006 0.000 0.151
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 0.143
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.129 0.004 0.000 0.133
74 0.963 2.257 0.007 3.227
75 1.472 3.751 0.005 5.229
76 1.474 3.748 0.006 5.228
77 1.474 3.750 0.006 5.229
78 1.471 3.756 0.005 5.232
79 1.499 3.573 0.002 5.074
80 1.501 3.556 0.002 5.059
--------------------------------------------------
tot 61.81 110.38 5.02 177.21
total amount of memory used by VASP MPI-rank0 810214. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9199. 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): 823.355
User time (sec): 821.119
System time (sec): 2.236
Elapsed time (sec): 823.525
Maximum memory used (kb): 1596392.
Average memory used (kb): N/A
Minor page faults: 187276
Major page faults: 0
Voluntary context switches: 9542