iterations/neb0_image08_iter10_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 10:10:32
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.062- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.099 0.308 0.192- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.438- 51 1.65 6 2.36 27 2.37 18 2.38
6 0.103 0.538 0.305- 44 1.68 9 2.35 26 2.35 5 2.36
7 0.847 0.459 0.067- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.459 0.192- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.343 0.657 0.521- 76 1.63 43 1.68 78 1.69 74 1.74 80 1.83
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.309 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.950- 55 1.68 7 2.35 17 2.37 37 2.39
17 0.103 0.541 0.822- 48 1.64 16 2.37 20 2.37 36 2.39
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 17 2.37 18 2.38 38 2.38 15 2.39
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.443- 32 2.35 25 2.35 4 2.36 38 2.36
24 0.599 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 23 2.35 2 2.35 24 2.36
26 0.350 0.539 0.434- 43 1.66 6 2.35 27 2.36 38 2.37
27 0.607 0.542 0.313- 52 1.68 26 2.36 5 2.37 30 2.39
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.461 0.200- 25 2.34 7 2.37 28 2.37 27 2.39
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.38
36 0.353 0.537 0.953- 47 1.68 28 2.34 37 2.38 17 2.39
37 0.601 0.541 0.820- 56 1.64 36 2.38 40 2.39 16 2.39
38 0.351 0.463 0.561- 23 2.36 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 38 2.38 18 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.597 0.662 0.743- 75 1.58 77 1.59 56 1.64 74 1.70
43 0.329 0.591 0.528- 26 1.66 11 1.68
44 0.113 0.590 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.590 0.047- 62 1.02 36 1.68
48 0.111 0.603 0.778- 63 1.00 17 1.64
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.870 0.592 0.538- 66 0.98 5 1.65
52 0.617 0.591 0.209- 67 1.01 27 1.68
53 0.834 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.02 16 1.68
56 0.595 0.597 0.742- 42 1.64 37 1.64
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.107- 47 1.02
63 0.096 0.628 0.707- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.953 0.622 0.534- 51 0.98
67 0.515 0.595 0.150- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.443 0.752 0.647- 79 0.92
74 0.453 0.688 0.641- 42 1.70 11 1.74
75 0.792 0.680 0.721- 42 1.58
76 0.282 0.682 0.389- 11 1.63
77 0.542 0.680 0.878- 42 1.59
78 0.141 0.664 0.581- 11 1.69
79 0.436 0.788 0.662- 73 0.92
80 0.559 0.676 0.467- 11 1.83
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)
0.849362510 0.307898470 0.062491610
0.849998620 0.385344970 0.444293160
0.099283460 0.307610730 0.192383390
0.099542550 0.383576700 0.317639070
0.859866960 0.542623350 0.438285760
0.102945150 0.537612530 0.305407050
0.847086020 0.459129210 0.066583800
0.845737150 0.229978990 0.442183930
0.099274410 0.458628870 0.191984760
0.095481650 0.229198150 0.313725520
0.342759860 0.657162030 0.521265380
0.849982690 0.308238020 0.565067990
0.849351820 0.384626810 0.938940460
0.099607120 0.309479020 0.694618820
0.100590630 0.388082940 0.813076370
0.852380900 0.537511430 0.950332330
0.103319280 0.541195490 0.822280000
0.851318870 0.464413230 0.560381820
0.845723680 0.229214950 0.942490840
0.101029700 0.466320870 0.690549210
0.095891980 0.230394080 0.814984080
0.349426110 0.307931850 0.062643130
0.350139480 0.384673280 0.443437810
0.599469170 0.308136440 0.192374490
0.600500900 0.384192840 0.317830270
0.349870820 0.539353490 0.434157330
0.606523870 0.542196500 0.313469960
0.353861850 0.458884450 0.068780390
0.345341040 0.229607120 0.442053210
0.601860750 0.461483680 0.199844280
0.595609410 0.229671820 0.313959120
0.348894670 0.307799130 0.564860900
0.351306210 0.384763590 0.939543030
0.599332180 0.308649000 0.693411960
0.600222520 0.386768620 0.812015540
0.353445820 0.537076960 0.952911870
0.600686980 0.541211450 0.819711860
0.351332370 0.463098430 0.560939770
0.345888920 0.229247720 0.942654980
0.601323360 0.464921990 0.690651490
0.595705500 0.229970860 0.814719590
0.597111030 0.661546920 0.743213700
0.329040780 0.590869160 0.528226080
0.113095820 0.589661810 0.208871880
0.334641490 0.178046160 0.540395410
0.084381480 0.177448090 0.215953430
0.363395750 0.589578040 0.046671820
0.110651140 0.602959690 0.778225790
0.334670030 0.177733930 0.041056230
0.084859350 0.179829580 0.713961400
0.869843150 0.591842100 0.538210660
0.617342050 0.591143040 0.208560030
0.834401970 0.178549660 0.540860500
0.584823490 0.178012130 0.215899480
0.862026610 0.590188280 0.043686240
0.594705610 0.596892380 0.742466550
0.834688170 0.177712330 0.040903060
0.584561170 0.179162650 0.714360010
0.012968650 0.594262260 0.149124610
0.933570950 0.175281260 0.601059280
0.183362940 0.173911990 0.155819740
0.263058580 0.594076850 0.107005470
0.095693900 0.627683560 0.707051940
0.933650510 0.174105680 0.101057630
0.184337890 0.176018910 0.654156020
0.952531200 0.621550170 0.534097240
0.514943500 0.595432230 0.150326050
0.433622060 0.174716130 0.600694870
0.683803960 0.174395380 0.155774300
0.763220340 0.594180990 0.105524260
0.433689120 0.174228220 0.101180390
0.683885370 0.175660480 0.654316900
0.442803610 0.751895090 0.647125840
0.453078670 0.688004460 0.641348880
0.792412400 0.679833930 0.721417600
0.281868570 0.682010920 0.389257830
0.542190020 0.680429490 0.877635330
0.140639800 0.663845500 0.581310660
0.435778580 0.787672350 0.661555350
0.559416020 0.676182480 0.466952590
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)
0.84936251 0.30789847 0.06249161
0.84999862 0.38534497 0.44429316
0.09928346 0.30761073 0.19238339
0.09954255 0.38357670 0.31763907
0.85986696 0.54262335 0.43828576
0.10294515 0.53761253 0.30540705
0.84708602 0.45912921 0.06658380
0.84573715 0.22997899 0.44218393
0.09927441 0.45862887 0.19198476
0.09548165 0.22919815 0.31372552
0.34275986 0.65716203 0.52126538
0.84998269 0.30823802 0.56506799
0.84935182 0.38462681 0.93894046
0.09960712 0.30947902 0.69461882
0.10059063 0.38808294 0.81307637
0.85238090 0.53751143 0.95033233
0.10331928 0.54119549 0.82228000
0.85131887 0.46441323 0.56038182
0.84572368 0.22921495 0.94249084
0.10102970 0.46632087 0.69054921
0.09589198 0.23039408 0.81498408
0.34942611 0.30793185 0.06264313
0.35013948 0.38467328 0.44343781
0.59946917 0.30813644 0.19237449
0.60050090 0.38419284 0.31783027
0.34987082 0.53935349 0.43415733
0.60652387 0.54219650 0.31346996
0.35386185 0.45888445 0.06878039
0.34534104 0.22960712 0.44205321
0.60186075 0.46148368 0.19984428
0.59560941 0.22967182 0.31395912
0.34889467 0.30779913 0.56486090
0.35130621 0.38476359 0.93954303
0.59933218 0.30864900 0.69341196
0.60022252 0.38676862 0.81201554
0.35344582 0.53707696 0.95291187
0.60068698 0.54121145 0.81971186
0.35133237 0.46309843 0.56093977
0.34588892 0.22924772 0.94265498
0.60132336 0.46492199 0.69065149
0.59570550 0.22997086 0.81471959
0.59711103 0.66154692 0.74321370
0.32904078 0.59086916 0.52822608
0.11309582 0.58966181 0.20887188
0.33464149 0.17804616 0.54039541
0.08438148 0.17744809 0.21595343
0.36339575 0.58957804 0.04667182
0.11065114 0.60295969 0.77822579
0.33467003 0.17773393 0.04105623
0.08485935 0.17982958 0.71396140
0.86984315 0.59184210 0.53821066
0.61734205 0.59114304 0.20856003
0.83440197 0.17854966 0.54086050
0.58482349 0.17801213 0.21589948
0.86202661 0.59018828 0.04368624
0.59470561 0.59689238 0.74246655
0.83468817 0.17771233 0.04090306
0.58456117 0.17916265 0.71436001
0.01296865 0.59426226 0.14912461
0.93357095 0.17528126 0.60105928
0.18336294 0.17391199 0.15581974
0.26305858 0.59407685 0.10700547
0.09569390 0.62768356 0.70705194
0.93365051 0.17410568 0.10105763
0.18433789 0.17601891 0.65415602
0.95253120 0.62155017 0.53409724
0.51494350 0.59543223 0.15032605
0.43362206 0.17471613 0.60069487
0.68380396 0.17439538 0.15577430
0.76322034 0.59418099 0.10552426
0.43368912 0.17422822 0.10118039
0.68388537 0.17566048 0.65431690
0.44280361 0.75189509 0.64712584
0.45307867 0.68800446 0.64134888
0.79241240 0.67983393 0.72141760
0.28186857 0.68201092 0.38925783
0.54219002 0.68042949 0.87763533
0.14063980 0.66384550 0.58131066
0.43577858 0.78767235 0.66155535
0.55941602 0.67618248 0.46695259
position of ions in cartesian coordinates (Angst):
6.50874985 7.79789823 0.67723783
6.51362442 9.75932378 4.81492049
0.76081908 7.79061087 2.08490882
0.76280451 9.71454022 3.44233719
6.58924650 13.74258749 4.74981674
0.78887898 13.61568246 3.30977561
6.49130488 11.62799820 0.72158595
6.48096835 5.82449390 4.79206222
0.76074973 11.61532649 2.08058876
0.73168543 5.80471819 3.39992503
2.62660308 16.64341700 5.64908845
6.51350235 7.80649774 6.12378873
6.50866793 9.74113552 10.17554189
0.76329932 7.83792756 7.52776475
0.77083606 9.82866616 8.81152002
6.53188007 13.61312198 10.29899855
0.79174597 13.70642522 8.91126215
6.52374163 11.76182235 6.07300348
6.48086513 5.80514367 10.21401828
0.77420069 11.81013562 7.48366133
0.73482983 5.83500655 8.83219437
2.67768722 7.79874362 0.67887989
2.68315385 9.74231242 4.80565084
4.59379220 7.80392511 2.08481237
4.60169845 9.73014470 3.44440927
2.68109508 13.65977436 4.70507587
4.64785307 13.73177700 3.39715546
2.71167874 11.62179936 0.74539097
2.64638292 5.81507584 4.79064557
4.61211911 11.68762798 2.16576442
4.56421447 5.81671445 3.40245661
2.67361475 7.79538233 6.12154444
2.69209462 9.74459963 10.18207210
4.59274243 7.81690630 7.51468570
4.59956519 9.79537942 8.80002353
2.70849066 13.60211850 10.32695369
4.60312440 13.70682942 8.88343055
2.69229508 11.72852346 6.07905013
2.65058138 5.80597361 10.21579711
4.60800104 11.77470730 7.48476977
4.56495082 5.82428799 8.82932802
4.57572153 16.75446961 8.05440010
2.52147240 14.96447052 5.72452337
0.86666458 14.93389293 2.26359887
2.56439120 4.50923266 5.85640556
0.64662372 4.49408582 2.34034347
2.78473797 14.93177136 0.50579465
0.84793075 15.27067770 8.43383522
2.56460991 4.50132506 0.44493704
0.65028568 4.55439991 7.73738532
6.66569504 14.98911139 5.83272886
4.73075386 14.97140686 2.26021927
6.39410574 4.52198440 5.86144586
4.48156089 4.50837081 2.33975880
6.60579612 14.94722642 0.47343914
4.55728856 15.11701579 8.04630304
6.39629892 4.50077801 0.44327710
4.47955070 4.53750911 7.74170516
0.09938006 15.05040485 1.61610217
7.15404755 4.43920825 6.51383569
1.40512855 4.40452984 1.68865904
2.01584420 15.04570912 1.15964610
0.73331193 15.89683938 7.66250571
7.15465722 4.40943527 1.09518781
1.41259968 4.45789012 7.08925887
7.29934184 15.74150392 5.78815066
3.94606353 15.08003574 1.62912249
3.32288921 4.42489565 6.50988649
5.24005813 4.41677227 1.68816659
5.84863379 15.04834659 1.14359384
3.32340310 4.41253875 1.09651819
5.24068198 4.44881245 7.09100237
3.39324834 19.04264543 7.01307098
3.47198716 17.42453855 6.95046456
6.07233546 17.21761008 7.81819010
2.15998704 17.27274496 4.21848831
4.15485634 17.23269335 9.51116226
1.07773685 16.81268390 6.29981476
3.33941484 19.94874747 7.16944733
4.28686090 17.12513272 5.06048663
--------------------------------------------------------------------------------------------------------
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 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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 2365
Maximum index for augmentation-charges 4210 (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) : 0.2104320E+04 (-0.1160377E+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 = 23961.38550624
-Hartree energ DENC = -38136.51996409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28571499
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00143809
eigenvalues EBANDS = -530.92000529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2104.32004282 eV
energy without entropy = 2104.31860473 energy(sigma->0) = 2104.31956346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2243121E+04 (-0.2153763E+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 = 23961.38550624
-Hartree energ DENC = -38136.51996409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28571499
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00683799
eigenvalues EBANDS = -2774.04644707
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -138.80099906 eV
energy without entropy = -138.80783705 energy(sigma->0) = -138.80327839
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3267078E+03 (-0.3232322E+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 = 23961.38550624
-Hartree energ DENC = -38136.51996409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28571499
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01969729
eigenvalues EBANDS = -3100.72775366
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -465.50884092 eV
energy without entropy = -465.48914364 energy(sigma->0) = -465.50227516
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1252129E+02 (-0.1247242E+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 = 23961.38550624
-Hartree energ DENC = -38136.51996409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28571499
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01909578
eigenvalues EBANDS = -3113.24964463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.03013038 eV
energy without entropy = -478.01103460 energy(sigma->0) = -478.02376512
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.4950661E+00 (-0.4948062E+00)
number of electron 325.9999907 magnetization
augmentation part 12.2309333 magnetization
Broyden mixing:
rms(total) = 0.42719E+01 rms(broyden)= 0.42685E+01
rms(prec ) = 0.44619E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38136.51996409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28571499
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01915077
eigenvalues EBANDS = -3113.74465571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.52519646 eV
energy without entropy = -478.50604569 energy(sigma->0) = -478.51881287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.3084550E+02 (-0.1448851E+02)
number of electron 325.9999914 magnetization
augmentation part 9.4116266 magnetization
Broyden mixing:
rms(total) = 0.27037E+01 rms(broyden)= 0.27015E+01
rms(prec ) = 0.27585E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9026
0.9026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38542.84059683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.65017524
PAW double counting = 19878.29952957 -19209.39657489
entropy T*S EENTRO = 0.01972430
eigenvalues EBANDS = -2696.67933926
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.67970142 eV
energy without entropy = -447.69942572 energy(sigma->0) = -447.68627618
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.8624805E+00 (-0.2527341E+01)
number of electron 325.9999906 magnetization
augmentation part 9.1442919 magnetization
Broyden mixing:
rms(total) = 0.13448E+01 rms(broyden)= 0.13426E+01
rms(prec ) = 0.14140E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0018
1.2048 0.7988
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38589.84653314
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.49607344
PAW double counting = 26814.72323676 -26145.74285186
entropy T*S EENTRO = -0.00595270
eigenvalues EBANDS = -2652.70857383
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.81722089 eV
energy without entropy = -446.81126819 energy(sigma->0) = -446.81523666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2536
total energy-change (2. order) :-0.5043984E+00 (-0.7672796E+00)
number of electron 325.9999915 magnetization
augmentation part 8.9826610 magnetization
Broyden mixing:
rms(total) = 0.98932E+00 rms(broyden)= 0.98613E+00
rms(prec ) = 0.10617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0217
1.2825 1.2825 0.5002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38600.16912641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.26665930
PAW double counting = 30799.17438992 -30129.95885060
entropy T*S EENTRO = 0.01784604
eigenvalues EBANDS = -2645.91991801
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.32161932 eV
energy without entropy = -447.33946536 energy(sigma->0) = -447.32756800
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.1995737E+01 (-0.2334903E+00)
number of electron 325.9999916 magnetization
augmentation part 9.1536519 magnetization
Broyden mixing:
rms(total) = 0.45647E+00 rms(broyden)= 0.45635E+00
rms(prec ) = 0.48761E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1879
2.1055 1.0497 1.0497 0.5466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38613.07824387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.45942651
PAW double counting = 32811.49158842 -32142.01126564
entropy T*S EENTRO = -0.02807203
eigenvalues EBANDS = -2632.42669604
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.32588220 eV
energy without entropy = -445.29781018 energy(sigma->0) = -445.31652486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2088
total energy-change (2. order) :-0.7457075E+00 (-0.8880696E+00)
number of electron 325.9999905 magnetization
augmentation part 9.4934619 magnetization
Broyden mixing:
rms(total) = 0.72897E+00 rms(broyden)= 0.72450E+00
rms(prec ) = 0.81963E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0732
2.3169 0.9939 0.9939 0.5306 0.5306
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38641.57606917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.73892866
PAW double counting = 34404.46324313 -33734.88874673
entropy T*S EENTRO = -0.00760897
eigenvalues EBANDS = -2607.06871702
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07158966 eV
energy without entropy = -446.06398068 energy(sigma->0) = -446.06905333
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2208
total energy-change (2. order) : 0.8324546E+00 (-0.7886960E-01)
number of electron 325.9999911 magnetization
augmentation part 9.2022354 magnetization
Broyden mixing:
rms(total) = 0.18328E+00 rms(broyden)= 0.17534E+00
rms(prec ) = 0.19557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0249
2.3090 1.0743 1.0743 0.6510 0.5204 0.5204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38649.89483330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64326473
PAW double counting = 34947.25690174 -34277.88130906
entropy T*S EENTRO = -0.04222804
eigenvalues EBANDS = -2598.58831154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.23913502 eV
energy without entropy = -445.19690698 energy(sigma->0) = -445.22505901
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1694888E+00 (-0.1733116E+00)
number of electron 325.9999907 magnetization
augmentation part 9.3765499 magnetization
Broyden mixing:
rms(total) = 0.49329E+00 rms(broyden)= 0.49116E+00
rms(prec ) = 0.56326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0433
2.2834 1.4442 0.8813 0.8813 0.9305 0.5232 0.3595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38651.57159310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.65686098
PAW double counting = 34853.15079903 -34183.73312856
entropy T*S EENTRO = -0.02693968
eigenvalues EBANDS = -2597.15200298
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.40862385 eV
energy without entropy = -445.38168417 energy(sigma->0) = -445.39964396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2504
total energy-change (2. order) : 0.1168819E+00 (-0.2382633E+00)
number of electron 325.9999914 magnetization
augmentation part 9.1419472 magnetization
Broyden mixing:
rms(total) = 0.24686E+00 rms(broyden)= 0.24011E+00
rms(prec ) = 0.27328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0358
2.2984 1.8598 0.9145 0.9145 0.7090 0.7090 0.5831 0.2986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38652.24341451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87881869
PAW double counting = 34818.41993788 -34149.00342364
entropy T*S EENTRO = -0.02622070
eigenvalues EBANDS = -2596.58482015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.29174200 eV
energy without entropy = -445.26552130 energy(sigma->0) = -445.28300176
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) : 0.4104406E-02 (-0.4623267E-02)
number of electron 325.9999913 magnetization
augmentation part 9.1587310 magnetization
Broyden mixing:
rms(total) = 0.17464E+00 rms(broyden)= 0.17459E+00
rms(prec ) = 0.19807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0986
2.4849 2.4849 0.9555 0.9555 0.7720 0.7720 0.5752 0.5752 0.3118
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38653.81695563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.95243620
PAW double counting = 34776.45500097 -34107.00633413
entropy T*S EENTRO = -0.03757308
eigenvalues EBANDS = -2595.10159236
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28763759 eV
energy without entropy = -445.25006451 energy(sigma->0) = -445.27511323
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2128
total energy-change (2. order) : 0.1417618E-01 (-0.1374675E-01)
number of electron 325.9999911 magnetization
augmentation part 9.2405172 magnetization
Broyden mixing:
rms(total) = 0.87525E-01 rms(broyden)= 0.84824E-01
rms(prec ) = 0.99222E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0830
2.6631 2.4649 0.6920 0.6920 0.8962 0.8962 0.8234 0.8234 0.5627 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38654.92218262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.98480059
PAW double counting = 34641.00121249 -33971.49956665
entropy T*S EENTRO = -0.06462392
eigenvalues EBANDS = -2594.04048174
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27346141 eV
energy without entropy = -445.20883749 energy(sigma->0) = -445.25192010
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.9294805E-03 (-0.2346053E-02)
number of electron 325.9999911 magnetization
augmentation part 9.2270817 magnetization
Broyden mixing:
rms(total) = 0.29968E-01 rms(broyden)= 0.29928E-01
rms(prec ) = 0.34487E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0557
2.6381 2.5469 0.9613 0.9613 0.9666 0.6965 0.6965 0.6458 0.6458 0.5373
0.3161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38655.09128693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01018223
PAW double counting = 34619.37361417 -33949.86949805
entropy T*S EENTRO = -0.06389261
eigenvalues EBANDS = -2593.90089013
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27439089 eV
energy without entropy = -445.21049828 energy(sigma->0) = -445.25309335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1281543E-02 (-0.2232935E-03)
number of electron 325.9999911 magnetization
augmentation part 9.2299456 magnetization
Broyden mixing:
rms(total) = 0.32216E-01 rms(broyden)= 0.32213E-01
rms(prec ) = 0.37673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0540
2.8056 2.3991 1.1686 1.0301 1.0301 0.7378 0.7378 0.6044 0.6044 0.6325
0.5821 0.3160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38655.07741651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.01075237
PAW double counting = 34598.80609015 -33929.30666317
entropy T*S EENTRO = -0.06439806
eigenvalues EBANDS = -2593.91141765
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27567243 eV
energy without entropy = -445.21127437 energy(sigma->0) = -445.25420641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.1250823E-02 (-0.4748589E-03)
number of electron 325.9999912 magnetization
augmentation part 9.2109298 magnetization
Broyden mixing:
rms(total) = 0.27092E-01 rms(broyden)= 0.26565E-01
rms(prec ) = 0.30638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1216
2.9463 2.2410 2.2410 0.9768 0.9768 0.7281 0.7281 0.7908 0.7908 0.6555
0.6555 0.5343 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38655.17398489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03525775
PAW double counting = 34596.97552531 -33927.48517025
entropy T*S EENTRO = -0.05840062
eigenvalues EBANDS = -2593.83753101
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27692326 eV
energy without entropy = -445.21852263 energy(sigma->0) = -445.25745638
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.2418688E-02 (-0.9252208E-04)
number of electron 325.9999912 magnetization
augmentation part 9.2132812 magnetization
Broyden mixing:
rms(total) = 0.17031E-01 rms(broyden)= 0.17030E-01
rms(prec ) = 0.19539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1608
3.1278 2.4957 2.4957 0.9679 0.9679 0.7397 0.7397 0.9092 0.9092 0.6495
0.6495 0.7410 0.5426 0.3163
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38655.27109151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04582169
PAW double counting = 34585.55698825 -33916.06746811
entropy T*S EENTRO = -0.05931061
eigenvalues EBANDS = -2593.75166210
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.27934195 eV
energy without entropy = -445.22003133 energy(sigma->0) = -445.25957174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1765249E-02 (-0.9123214E-04)
number of electron 325.9999911 magnetization
augmentation part 9.2207945 magnetization
Broyden mixing:
rms(total) = 0.62842E-02 rms(broyden)= 0.59945E-02
rms(prec ) = 0.72952E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1650
3.3482 2.4721 2.4721 0.7388 0.7388 1.0566 1.0566 0.9457 0.9457 0.8562
0.3163 0.6483 0.6483 0.6924 0.5398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38655.12924535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03866726
PAW double counting = 34575.22513701 -33905.73172174
entropy T*S EENTRO = -0.06160792
eigenvalues EBANDS = -2593.88971689
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28110719 eV
energy without entropy = -445.21949928 energy(sigma->0) = -445.26057122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1205242E-02 (-0.2201314E-04)
number of electron 325.9999911 magnetization
augmentation part 9.2199684 magnetization
Broyden mixing:
rms(total) = 0.22848E-02 rms(broyden)= 0.22795E-02
rms(prec ) = 0.27822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2677
4.2698 2.5473 2.2433 2.2433 0.7405 0.7405 0.9419 0.9419 0.9782 0.9782
0.3163 0.8341 0.6406 0.6406 0.6829 0.5431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38655.03511773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03823865
PAW double counting = 34576.40977349 -33906.91389131
entropy T*S EENTRO = -0.06101376
eigenvalues EBANDS = -2593.98768221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28231244 eV
energy without entropy = -445.22129867 energy(sigma->0) = -445.26197451
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1736
total energy-change (2. order) :-0.9642250E-03 (-0.1490834E-04)
number of electron 325.9999911 magnetization
augmentation part 9.2190769 magnetization
Broyden mixing:
rms(total) = 0.24020E-02 rms(broyden)= 0.23854E-02
rms(prec ) = 0.27254E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3129
4.9263 2.8543 2.2398 2.2398 1.0409 1.0409 0.9827 0.9827 0.7400 0.7400
0.3163 0.8438 0.8438 0.6457 0.6457 0.6952 0.5424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38654.89884823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03763774
PAW double counting = 34579.43014964 -33909.93379915
entropy T*S EENTRO = -0.06070927
eigenvalues EBANDS = -2594.12508784
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28327666 eV
energy without entropy = -445.22256739 energy(sigma->0) = -445.26304024
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1648
total energy-change (2. order) :-0.2470812E-03 (-0.5008345E-05)
number of electron 325.9999911 magnetization
augmentation part 9.2195357 magnetization
Broyden mixing:
rms(total) = 0.10121E-02 rms(broyden)= 0.10037E-02
rms(prec ) = 0.11284E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3723
5.8906 2.7092 2.4601 2.4601 1.2588 1.2588 0.7405 0.7405 0.9928 0.9928
0.3163 0.8252 0.8252 0.6383 0.6383 0.5421 0.7060 0.7060
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38654.84317786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03707444
PAW double counting = 34582.85574045 -33913.36014250
entropy T*S EENTRO = -0.06093950
eigenvalues EBANDS = -2594.17945923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28352374 eV
energy without entropy = -445.22258425 energy(sigma->0) = -445.26321058
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1504
total energy-change (2. order) :-0.1601467E-03 (-0.2842388E-05)
number of electron 325.9999911 magnetization
augmentation part 9.2189867 magnetization
Broyden mixing:
rms(total) = 0.16220E-02 rms(broyden)= 0.16182E-02
rms(prec ) = 0.18405E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3610
6.4114 2.9031 2.3233 2.2432 1.3854 0.7404 0.7404 0.9755 0.9755 1.0382
0.8406 0.8406 0.3163 0.8931 0.6434 0.6434 0.5425 0.7008 0.7008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38654.80152872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03804190
PAW double counting = 34584.43558150 -33914.93974900
entropy T*S EENTRO = -0.06079913
eigenvalues EBANDS = -2594.22261088
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28368389 eV
energy without entropy = -445.22288476 energy(sigma->0) = -445.26341751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.4043478E-04 (-0.7631601E-06)
number of electron 325.9999911 magnetization
augmentation part 9.2195952 magnetization
Broyden mixing:
rms(total) = 0.77142E-03 rms(broyden)= 0.75206E-03
rms(prec ) = 0.86558E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4141
6.9818 2.8137 2.3702 2.0451 2.0451 1.1986 1.1986 0.7401 0.7401 0.9410
0.9410 0.9760 0.9151 0.9151 0.3163 0.6399 0.6399 0.5419 0.6607 0.6607
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38654.78784865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03797277
PAW double counting = 34585.09302397 -33915.59752373
entropy T*S EENTRO = -0.06099930
eigenvalues EBANDS = -2594.23572983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28372432 eV
energy without entropy = -445.22272503 energy(sigma->0) = -445.26339122
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.5774715E-04 (-0.9628613E-06)
number of electron 325.9999911 magnetization
augmentation part 9.2196701 magnetization
Broyden mixing:
rms(total) = 0.86919E-03 rms(broyden)= 0.86695E-03
rms(prec ) = 0.98805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4293
7.3051 2.9771 2.4940 2.3745 1.7886 1.3737 1.0326 1.0326 0.7400 0.7400
0.9568 0.9568 0.9796 0.8790 0.8790 0.3163 0.6398 0.6398 0.5421 0.6841
0.6841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38654.75250177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03769873
PAW double counting = 34584.65370916 -33915.15869947
entropy T*S EENTRO = -0.06103461
eigenvalues EBANDS = -2594.27033455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28378207 eV
energy without entropy = -445.22274746 energy(sigma->0) = -445.26343720
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4006456E-04 (-0.5380098E-06)
number of electron 325.9999911 magnetization
augmentation part 9.2190999 magnetization
Broyden mixing:
rms(total) = 0.10575E-02 rms(broyden)= 0.10461E-02
rms(prec ) = 0.12061E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4416
7.4655 3.0938 2.4070 2.4070 2.1882 1.0648 1.0648 1.3767 0.7400 0.7400
1.0962 0.9655 0.9655 0.3163 0.8706 0.8706 0.8953 0.6395 0.6395 0.5421
0.6828 0.6828
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38654.71190757
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03714926
PAW double counting = 34585.17674510 -33915.68158969
entropy T*S EENTRO = -0.06084675
eigenvalues EBANDS = -2594.31075293
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28382214 eV
energy without entropy = -445.22297539 energy(sigma->0) = -445.26353989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.1639676E-04 (-0.3494824E-06)
number of electron 325.9999911 magnetization
augmentation part 9.2194202 magnetization
Broyden mixing:
rms(total) = 0.20964E-03 rms(broyden)= 0.19869E-03
rms(prec ) = 0.21851E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4554
7.6110 3.3248 2.4992 2.4992 2.3900 1.0455 1.0455 1.1671 1.1671 0.7400
0.7400 1.0415 1.0415 0.9209 0.9209 0.9109 0.9109 0.3163 0.6399 0.6399
0.5421 0.6806 0.6806
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38654.69050533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03662819
PAW double counting = 34584.71813948 -33915.22277233
entropy T*S EENTRO = -0.06095894
eigenvalues EBANDS = -2594.33175005
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28383853 eV
energy without entropy = -445.22287960 energy(sigma->0) = -445.26351889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 976
total energy-change (2. order) :-0.1222372E-04 (-0.1086227E-06)
number of electron 325.9999911 magnetization
augmentation part 9.2195891 magnetization
Broyden mixing:
rms(total) = 0.49451E-03 rms(broyden)= 0.49142E-03
rms(prec ) = 0.55918E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
7.7379 3.4171 2.4896 2.4896 2.4419 1.4212 1.0390 1.0390 1.2798 1.2798
0.7400 0.7400 0.9406 0.9406 0.3163 1.0127 0.9071 0.9071 0.6397 0.6397
0.5421 0.8466 0.6859 0.6859
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38654.67321944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03645772
PAW double counting = 34584.52122013 -33915.02600871
entropy T*S EENTRO = -0.06101115
eigenvalues EBANDS = -2594.34866975
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28385076 eV
energy without entropy = -445.22283960 energy(sigma->0) = -445.26351371
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.6536760E-05 (-0.7219554E-07)
number of electron 325.9999911 magnetization
augmentation part 9.2195891 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23961.38550624
-Hartree energ DENC = -38654.66013414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03654996
PAW double counting = 34584.41817332 -33914.92307872
entropy T*S EENTRO = -0.06094422
eigenvalues EBANDS = -2594.36180394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.28385729 eV
energy without entropy = -445.22291307 energy(sigma->0) = -445.26354255
--------------------------------------------------------------------------------------------------------
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 -89.8199 2 -89.8330 3 -89.8149 4 -89.8144 5 -89.9254
6 -89.9044 7 -89.6800 8 -90.1673 9 -89.6795 10 -90.1594
11 -90.2441 12 -89.7888 13 -89.8316 14 -89.8176 15 -89.9125
16 -90.0559 17 -90.0751 18 -89.8096 19 -90.1520 20 -89.8580
21 -90.1667 22 -89.8196 23 -89.8417 24 -89.8214 25 -89.8020
26 -89.9649 27 -90.0038 28 -89.6817 29 -90.1688 30 -89.7147
31 -90.1646 32 -89.7897 33 -89.8388 34 -89.8009 35 -89.8763
36 -90.0449 37 -90.2178 38 -89.8313 39 -90.1525 40 -89.8697
41 -90.1643 42 -90.2880 43 -76.3150 44 -76.7056 45 -76.9451
46 -76.9460 47 -76.6777 48 -76.1611 49 -76.9480 50 -76.9534
51 -76.2977 52 -76.7329 53 -76.9407 54 -76.9477 55 -76.7032
56 -76.6358 57 -76.9493 58 -76.9429 59 -39.8975 60 -40.2576
61 -40.2846 62 -39.7840 63 -39.6489 64 -40.2818 65 -40.2583
66 -40.0199 67 -39.8629 68 -40.2655 69 -40.2824 70 -39.8066
71 -40.2837 72 -40.2512 73 -38.6423 74 -68.6101 75 -80.6037
76 -79.5983 77 -80.5090 78 -80.3673 79 -78.1481 80 -79.5533
E-fermi : -0.8452 XC(G=0): -5.5268 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0269 2.00000
2 -24.5947 2.00000
3 -24.5032 2.00000
4 -23.7693 2.00000
5 -22.9550 2.00000
6 -22.7383 2.00000
7 -21.6853 2.00000
8 -21.6419 2.00000
9 -21.5327 2.00000
10 -21.1561 2.00000
11 -21.1548 2.00000
12 -21.1530 2.00000
13 -21.1480 2.00000
14 -20.9459 2.00000
15 -20.9008 2.00000
16 -20.7168 2.00000
17 -20.6824 2.00000
18 -20.6566 2.00000
19 -20.5285 2.00000
20 -20.3474 2.00000
21 -20.2474 2.00000
22 -20.2001 2.00000
23 -15.3172 2.00000
24 -12.3360 2.00000
25 -11.6519 2.00000
26 -11.3381 2.00000
27 -11.2616 2.00000
28 -10.9304 2.00000
29 -10.8644 2.00000
30 -10.7083 2.00000
31 -10.5640 2.00000
32 -10.4065 2.00000
33 -10.3825 2.00000
34 -10.2803 2.00000
35 -10.2574 2.00000
36 -10.1881 2.00000
37 -10.1070 2.00000
38 -10.0347 2.00000
39 -10.0122 2.00000
40 -9.9818 2.00000
41 -9.6682 2.00000
42 -9.6303 2.00000
43 -9.5888 2.00000
44 -9.5664 2.00000
45 -9.4604 2.00000
46 -9.3313 2.00000
47 -9.2071 2.00000
48 -9.1345 2.00000
49 -9.0327 2.00000
50 -8.8190 2.00000
51 -8.8018 2.00000
52 -8.6632 2.00000
53 -8.6383 2.00000
54 -8.4562 2.00000
55 -8.3012 2.00000
56 -8.0698 2.00000
57 -7.8928 2.00000
58 -7.8606 2.00000
59 -7.7645 2.00000
60 -7.7225 2.00000
61 -7.6297 2.00000
62 -7.6073 2.00000
63 -7.5260 2.00000
64 -7.3901 2.00000
65 -7.1033 2.00000
66 -7.0004 2.00000
67 -6.9570 2.00000
68 -6.8998 2.00000
69 -6.8793 2.00000
70 -6.8347 2.00000
71 -6.8128 2.00000
72 -6.7574 2.00000
73 -6.7215 2.00000
74 -6.6070 2.00000
75 -6.4871 2.00000
76 -6.4501 2.00000
77 -6.4073 2.00000
78 -6.2626 2.00000
79 -6.2169 2.00000
80 -6.1662 2.00000
81 -5.8458 2.00000
82 -5.7902 2.00000
83 -5.7090 2.00000
84 -5.6789 2.00000
85 -5.6748 2.00000
86 -5.6141 2.00000
87 -5.5565 2.00000
88 -5.5344 2.00000
89 -5.4945 2.00000
90 -5.4149 2.00000
91 -5.3416 2.00000
92 -5.1698 2.00000
93 -5.0849 2.00000
94 -5.0355 2.00000
95 -4.9777 2.00000
96 -4.9702 2.00000
97 -4.9642 2.00000
98 -4.9164 2.00000
99 -4.8647 2.00000
100 -4.7860 2.00000
101 -4.7385 2.00000
102 -4.6889 2.00000
103 -4.6804 2.00000
104 -4.6409 2.00000
105 -4.6031 2.00000
106 -4.5962 2.00000
107 -4.5324 2.00000
108 -4.4840 2.00000
109 -4.4529 2.00000
110 -4.4145 2.00000
111 -4.4119 2.00000
112 -4.3575 2.00000
113 -4.3538 2.00000
114 -4.2797 2.00000
115 -4.1956 2.00000
116 -4.1469 2.00000
117 -4.0834 2.00000
118 -4.0708 2.00000
119 -4.0010 2.00000
120 -3.9970 2.00000
121 -3.9825 2.00000
122 -3.8366 2.00000
123 -3.7903 2.00000
124 -3.7659 2.00000
125 -3.7398 2.00000
126 -3.6711 2.00000
127 -3.6460 2.00000
128 -3.6255 2.00000
129 -3.5418 2.00000
130 -3.4808 2.00000
131 -3.4492 2.00000
132 -3.4240 2.00000
133 -3.3717 2.00000
134 -3.3566 2.00000
135 -3.1600 2.00000
136 -3.1262 2.00000
137 -3.0362 2.00000
138 -2.6062 2.00000
139 -2.5898 2.00000
140 -2.5339 2.00000
141 -2.4159 2.00000
142 -2.3638 2.00000
143 -2.3331 2.00000
144 -2.3286 2.00000
145 -2.3067 2.00000
146 -2.2805 2.00000
147 -2.2706 2.00000
148 -2.2178 2.00000
149 -2.2096 2.00000
150 -2.2003 2.00000
151 -2.1798 2.00000
152 -2.1406 2.00000
153 -2.0281 2.00000
154 -1.9383 2.00000
155 -1.9364 2.00000
156 -1.9218 2.00000
157 -1.8065 2.00000
158 -1.7274 2.00000
159 -1.5945 2.00000
160 -1.4180 2.00039
161 -1.0831 2.07052
162 -0.9102 1.51889
163 -0.8268 0.84511
164 -0.5914 -0.07035
165 0.3319 -0.00000
166 0.6539 -0.00000
167 0.6625 -0.00000
168 0.7285 -0.00000
169 0.7318 -0.00000
170 0.7338 -0.00000
171 0.9031 -0.00000
172 0.9392 -0.00000
173 0.9903 -0.00000
174 1.0070 -0.00000
175 1.1049 -0.00000
176 1.2101 -0.00000
177 1.2583 -0.00000
178 1.3936 -0.00000
179 1.5929 -0.00000
180 1.6355 -0.00000
181 1.7210 -0.00000
182 1.7388 -0.00000
183 2.0838 -0.00000
184 2.0992 -0.00000
185 2.1634 -0.00000
186 2.2447 -0.00000
187 2.2648 -0.00000
188 2.3150 -0.00000
189 2.4195 -0.00000
190 2.4522 -0.00000
191 2.4983 -0.00000
192 2.5052 -0.00000
193 2.5461 -0.00000
194 2.5724 -0.00000
195 2.6258 -0.00000
196 2.8199 -0.00000
197 2.8323 -0.00000
198 2.8939 -0.00000
199 3.0177 -0.00000
200 3.1200 -0.00000
201 3.1938 -0.00000
202 3.2015 -0.00000
203 3.2233 -0.00000
204 3.2568 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0254 2.00000
2 -24.5948 2.00000
3 -24.5028 2.00000
4 -23.7693 2.00000
5 -22.9538 2.00000
6 -22.7374 2.00000
7 -21.5291 2.00000
8 -21.5262 2.00000
9 -21.4956 2.00000
10 -21.4932 2.00000
11 -21.3655 2.00000
12 -21.3414 2.00000
13 -20.8371 2.00000
14 -20.8349 2.00000
15 -20.7980 2.00000
16 -20.7950 2.00000
17 -20.6817 2.00000
18 -20.5358 2.00000
19 -20.5057 2.00000
20 -20.4990 2.00000
21 -20.2476 2.00000
22 -20.2053 2.00000
23 -15.3162 2.00000
24 -11.8067 2.00000
25 -11.8021 2.00000
26 -11.1737 2.00000
27 -11.1651 2.00000
28 -10.9379 2.00000
29 -10.9181 2.00000
30 -10.7994 2.00000
31 -10.7932 2.00000
32 -10.6728 2.00000
33 -10.6202 2.00000
34 -10.4977 2.00000
35 -10.4787 2.00000
36 -10.2962 2.00000
37 -10.2660 2.00000
38 -10.2600 2.00000
39 -10.2334 2.00000
40 -9.6850 2.00000
41 -9.6803 2.00000
42 -9.6019 2.00000
43 -9.5431 2.00000
44 -9.5268 2.00000
45 -9.3791 2.00000
46 -9.3702 2.00000
47 -9.3652 2.00000
48 -9.2603 2.00000
49 -9.2492 2.00000
50 -8.6494 2.00000
51 -8.6291 2.00000
52 -8.6097 2.00000
53 -8.4325 2.00000
54 -8.4186 2.00000
55 -8.3411 2.00000
56 -8.2270 2.00000
57 -8.0187 2.00000
58 -7.7698 2.00000
59 -7.6651 2.00000
60 -7.5140 2.00000
61 -7.5072 2.00000
62 -7.4196 2.00000
63 -7.3674 2.00000
64 -7.2983 2.00000
65 -7.1299 2.00000
66 -6.9603 2.00000
67 -6.8451 2.00000
68 -6.7989 2.00000
69 -6.7269 2.00000
70 -6.6692 2.00000
71 -6.6125 2.00000
72 -6.4439 2.00000
73 -6.4170 2.00000
74 -6.3919 2.00000
75 -6.2834 2.00000
76 -6.0336 2.00000
77 -5.9841 2.00000
78 -5.9166 2.00000
79 -5.8884 2.00000
80 -5.8095 2.00000
81 -5.7762 2.00000
82 -5.6910 2.00000
83 -5.5697 2.00000
84 -5.5572 2.00000
85 -5.5016 2.00000
86 -5.4600 2.00000
87 -5.4234 2.00000
88 -5.4098 2.00000
89 -5.3743 2.00000
90 -5.3567 2.00000
91 -5.3268 2.00000
92 -5.3182 2.00000
93 -5.2169 2.00000
94 -5.1669 2.00000
95 -5.1009 2.00000
96 -5.0338 2.00000
97 -4.9838 2.00000
98 -4.9631 2.00000
99 -4.9465 2.00000
100 -4.8851 2.00000
101 -4.8628 2.00000
102 -4.8444 2.00000
103 -4.8053 2.00000
104 -4.7634 2.00000
105 -4.6914 2.00000
106 -4.6368 2.00000
107 -4.5390 2.00000
108 -4.5037 2.00000
109 -4.4809 2.00000
110 -4.4693 2.00000
111 -4.4416 2.00000
112 -4.4342 2.00000
113 -4.3159 2.00000
114 -4.2894 2.00000
115 -4.2715 2.00000
116 -4.2444 2.00000
117 -4.1931 2.00000
118 -4.1362 2.00000
119 -4.1176 2.00000
120 -3.9994 2.00000
121 -3.9824 2.00000
122 -3.9304 2.00000
123 -3.8976 2.00000
124 -3.8702 2.00000
125 -3.8172 2.00000
126 -3.7936 2.00000
127 -3.7592 2.00000
128 -3.7451 2.00000
129 -3.7076 2.00000
130 -3.6062 2.00000
131 -3.5805 2.00000
132 -3.3475 2.00000
133 -3.3125 2.00000
134 -3.3045 2.00000
135 -3.2549 2.00000
136 -3.2224 2.00000
137 -3.1992 2.00000
138 -3.0883 2.00000
139 -3.0581 2.00000
140 -3.0237 2.00000
141 -2.9955 2.00000
142 -2.9658 2.00000
143 -2.8794 2.00000
144 -2.8566 2.00000
145 -2.6060 2.00000
146 -2.5177 2.00000
147 -2.3647 2.00000
148 -2.3312 2.00000
149 -2.3093 2.00000
150 -2.3019 2.00000
151 -2.2123 2.00000
152 -2.1890 2.00000
153 -2.1662 2.00000
154 -2.1271 2.00000
155 -2.0679 2.00000
156 -2.0112 2.00000
157 -1.9987 2.00000
158 -1.8769 2.00000
159 -1.8449 2.00000
160 -1.7972 2.00000
161 -1.7846 2.00000
162 -1.6491 2.00000
163 -1.6440 2.00000
164 -0.8290 0.86307
165 0.4067 -0.00000
166 0.4212 -0.00000
167 0.8672 -0.00000
168 0.8702 -0.00000
169 1.5505 -0.00000
170 1.5939 -0.00000
171 1.6284 -0.00000
172 1.6485 -0.00000
173 1.6747 -0.00000
174 1.6871 -0.00000
175 1.8070 -0.00000
176 1.8211 -0.00000
177 1.9864 -0.00000
178 2.0178 -0.00000
179 2.2232 -0.00000
180 2.2330 -0.00000
181 2.2681 -0.00000
182 2.2954 -0.00000
183 2.3848 -0.00000
184 2.3967 -0.00000
185 2.3982 -0.00000
186 2.4263 -0.00000
187 2.4373 -0.00000
188 2.4624 -0.00000
189 2.6075 -0.00000
190 2.6355 -0.00000
191 2.6626 -0.00000
192 2.7059 -0.00000
193 2.8259 -0.00000
194 2.8807 -0.00000
195 3.3341 -0.00000
196 3.3514 -0.00000
197 3.4278 -0.00000
198 3.4692 -0.00000
199 3.5099 -0.00000
200 3.5141 -0.00000
201 3.5502 -0.00000
202 3.5676 -0.00000
203 3.6261 -0.00000
204 3.6717 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0263 2.00000
2 -24.5943 2.00000
3 -24.5028 2.00000
4 -23.7690 2.00000
5 -22.9545 2.00000
6 -22.7378 2.00000
7 -21.6685 2.00000
8 -21.6595 2.00000
9 -21.5324 2.00000
10 -21.1551 2.00000
11 -21.1550 2.00000
12 -21.1532 2.00000
13 -21.1481 2.00000
14 -20.9458 2.00000
15 -20.9007 2.00000
16 -20.6937 2.00000
17 -20.6837 2.00000
18 -20.6779 2.00000
19 -20.5281 2.00000
20 -20.3447 2.00000
21 -20.2428 2.00000
22 -20.2058 2.00000
23 -15.3172 2.00000
24 -12.0821 2.00000
25 -12.0608 2.00000
26 -11.4417 2.00000
27 -11.3992 2.00000
28 -10.8111 2.00000
29 -10.7180 2.00000
30 -10.3854 2.00000
31 -10.3279 2.00000
32 -10.3050 2.00000
33 -10.2966 2.00000
34 -10.2381 2.00000
35 -10.1793 2.00000
36 -10.1316 2.00000
37 -10.1127 2.00000
38 -10.0907 2.00000
39 -10.0593 2.00000
40 -10.0201 2.00000
41 -9.9883 2.00000
42 -9.6952 2.00000
43 -9.6479 2.00000
44 -9.6021 2.00000
45 -9.5907 2.00000
46 -9.3475 2.00000
47 -9.2819 2.00000
48 -9.2721 2.00000
49 -9.1107 2.00000
50 -8.7715 2.00000
51 -8.7557 2.00000
52 -8.7371 2.00000
53 -8.7132 2.00000
54 -8.3388 2.00000
55 -8.2416 2.00000
56 -8.2348 2.00000
57 -8.1989 2.00000
58 -7.8253 2.00000
59 -7.7740 2.00000
60 -7.6832 2.00000
61 -7.6381 2.00000
62 -7.4876 2.00000
63 -7.3559 2.00000
64 -6.9770 2.00000
65 -6.9397 2.00000
66 -6.8828 2.00000
67 -6.8510 2.00000
68 -6.8245 2.00000
69 -6.8213 2.00000
70 -6.8107 2.00000
71 -6.7915 2.00000
72 -6.7806 2.00000
73 -6.6987 2.00000
74 -6.6199 2.00000
75 -6.5408 2.00000
76 -6.4679 2.00000
77 -6.4088 2.00000
78 -6.2988 2.00000
79 -6.1889 2.00000
80 -6.1444 2.00000
81 -6.0782 2.00000
82 -5.9151 2.00000
83 -5.7590 2.00000
84 -5.6734 2.00000
85 -5.5982 2.00000
86 -5.5115 2.00000
87 -5.4321 2.00000
88 -5.4223 2.00000
89 -5.4027 2.00000
90 -5.3921 2.00000
91 -5.3777 2.00000
92 -5.3730 2.00000
93 -5.3647 2.00000
94 -5.3258 2.00000
95 -5.2079 2.00000
96 -5.1770 2.00000
97 -5.0747 2.00000
98 -4.9955 2.00000
99 -4.8632 2.00000
100 -4.8237 2.00000
101 -4.7895 2.00000
102 -4.7651 2.00000
103 -4.7525 2.00000
104 -4.6642 2.00000
105 -4.6029 2.00000
106 -4.5674 2.00000
107 -4.5382 2.00000
108 -4.5230 2.00000
109 -4.4841 2.00000
110 -4.4558 2.00000
111 -4.3823 2.00000
112 -4.3415 2.00000
113 -4.2785 2.00000
114 -4.2732 2.00000
115 -4.2429 2.00000
116 -4.2030 2.00000
117 -4.1027 2.00000
118 -3.9785 2.00000
119 -3.9019 2.00000
120 -3.8757 2.00000
121 -3.8437 2.00000
122 -3.8069 2.00000
123 -3.7463 2.00000
124 -3.6219 2.00000
125 -3.5942 2.00000
126 -3.5258 2.00000
127 -3.5011 2.00000
128 -3.4238 2.00000
129 -3.4039 2.00000
130 -3.3930 2.00000
131 -3.3752 2.00000
132 -3.3404 2.00000
133 -3.3092 2.00000
134 -3.1188 2.00000
135 -3.1074 2.00000
136 -3.0352 2.00000
137 -2.9410 2.00000
138 -2.9197 2.00000
139 -2.8055 2.00000
140 -2.7386 2.00000
141 -2.6770 2.00000
142 -2.6645 2.00000
143 -2.5961 2.00000
144 -2.5751 2.00000
145 -2.3655 2.00000
146 -2.3320 2.00000
147 -2.2328 2.00000
148 -2.2166 2.00000
149 -2.1989 2.00000
150 -2.1468 2.00000
151 -2.1336 2.00000
152 -2.0008 2.00000
153 -1.9642 2.00000
154 -1.9546 2.00000
155 -1.9296 2.00000
156 -1.6629 2.00000
157 -1.6111 2.00000
158 -1.5634 2.00000
159 -1.5444 2.00001
160 -1.2309 2.02001
161 -1.2180 2.02420
162 -0.9924 1.94363
163 -0.8567 1.09759
164 -0.8239 0.82069
165 0.3806 -0.00000
166 0.4359 -0.00000
167 0.9827 -0.00000
168 0.9914 -0.00000
169 1.0105 -0.00000
170 1.0181 -0.00000
171 1.0619 -0.00000
172 1.1023 -0.00000
173 1.1194 -0.00000
174 1.1318 -0.00000
175 1.1416 -0.00000
176 1.1568 -0.00000
177 1.1838 -0.00000
178 1.2508 -0.00000
179 1.5273 -0.00000
180 1.5614 -0.00000
181 1.6808 -0.00000
182 1.7307 -0.00000
183 1.7794 -0.00000
184 1.8567 -0.00000
185 1.8753 -0.00000
186 1.9078 -0.00000
187 1.9726 -0.00000
188 2.0423 -0.00000
189 2.1136 -0.00000
190 2.1462 -0.00000
191 2.3534 -0.00000
192 2.4692 -0.00000
193 2.5051 -0.00000
194 2.5247 -0.00000
195 2.5910 -0.00000
196 2.5973 -0.00000
197 2.6525 -0.00000
198 2.7322 -0.00000
199 2.9153 -0.00000
200 2.9827 -0.00000
201 3.0839 -0.00000
202 3.1202 -0.00000
203 3.1952 -0.00000
204 3.2391 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -25.0260 2.00000
2 -24.5949 2.00000
3 -24.5028 2.00000
4 -23.7695 2.00000
5 -22.9541 2.00000
6 -22.7376 2.00000
7 -21.5170 2.00000
8 -21.5123 2.00000
9 -21.5098 2.00000
10 -21.5078 2.00000
11 -21.3658 2.00000
12 -21.3417 2.00000
13 -20.8223 2.00000
14 -20.8208 2.00000
15 -20.8117 2.00000
16 -20.8079 2.00000
17 -20.6830 2.00000
18 -20.5382 2.00000
19 -20.5022 2.00000
20 -20.4981 2.00000
21 -20.2465 2.00000
22 -20.2072 2.00000
23 -15.3162 2.00000
24 -11.5736 2.00000
25 -11.5643 2.00000
26 -11.5557 2.00000
27 -11.5449 2.00000
28 -11.0120 2.00000
29 -11.0028 2.00000
30 -10.9669 2.00000
31 -10.9631 2.00000
32 -10.4998 2.00000
33 -10.4591 2.00000
34 -10.3827 2.00000
35 -10.3721 2.00000
36 -10.0323 2.00000
37 -9.8991 2.00000
38 -9.8318 2.00000
39 -9.8189 2.00000
40 -9.8147 2.00000
41 -9.8131 2.00000
42 -9.7856 2.00000
43 -9.7641 2.00000
44 -9.4517 2.00000
45 -9.4172 2.00000
46 -9.3984 2.00000
47 -9.3921 2.00000
48 -9.3613 2.00000
49 -9.2933 2.00000
50 -9.1925 2.00000
51 -9.1609 2.00000
52 -8.5562 2.00000
53 -8.2264 2.00000
54 -8.1994 2.00000
55 -8.1895 2.00000
56 -8.1861 2.00000
57 -8.1697 2.00000
58 -8.0896 2.00000
59 -7.8907 2.00000
60 -7.5581 2.00000
61 -7.3608 2.00000
62 -7.0184 2.00000
63 -6.9985 2.00000
64 -6.9791 2.00000
65 -6.9297 2.00000
66 -6.8858 2.00000
67 -6.8238 2.00000
68 -6.8216 2.00000
69 -6.7676 2.00000
70 -6.7399 2.00000
71 -6.6633 2.00000
72 -6.5087 2.00000
73 -6.4874 2.00000
74 -6.4396 2.00000
75 -6.4091 2.00000
76 -6.3431 2.00000
77 -6.2941 2.00000
78 -6.0239 2.00000
79 -5.9620 2.00000
80 -5.8414 2.00000
81 -5.7484 2.00000
82 -5.6593 2.00000
83 -5.6009 2.00000
84 -5.5618 2.00000
85 -5.5312 2.00000
86 -5.4792 2.00000
87 -5.4464 2.00000
88 -5.4073 2.00000
89 -5.3604 2.00000
90 -5.3440 2.00000
91 -5.2035 2.00000
92 -5.1835 2.00000
93 -5.1493 2.00000
94 -5.1457 2.00000
95 -5.1113 2.00000
96 -5.0802 2.00000
97 -5.0670 2.00000
98 -5.0396 2.00000
99 -4.9609 2.00000
100 -4.9510 2.00000
101 -4.8587 2.00000
102 -4.8158 2.00000
103 -4.7646 2.00000
104 -4.6924 2.00000
105 -4.5977 2.00000
106 -4.5351 2.00000
107 -4.4766 2.00000
108 -4.3726 2.00000
109 -4.3205 2.00000
110 -4.3085 2.00000
111 -4.3069 2.00000
112 -4.2984 2.00000
113 -4.2542 2.00000
114 -4.1944 2.00000
115 -4.1424 2.00000
116 -4.0947 2.00000
117 -4.0668 2.00000
118 -4.0382 2.00000
119 -4.0284 2.00000
120 -4.0121 2.00000
121 -3.9922 2.00000
122 -3.9682 2.00000
123 -3.9625 2.00000
124 -3.9220 2.00000
125 -3.8894 2.00000
126 -3.8714 2.00000
127 -3.7936 2.00000
128 -3.7604 2.00000
129 -3.7436 2.00000
130 -3.7165 2.00000
131 -3.7043 2.00000
132 -3.5761 2.00000
133 -3.5369 2.00000
134 -3.4532 2.00000
135 -3.4383 2.00000
136 -3.2438 2.00000
137 -3.2067 2.00000
138 -3.1648 2.00000
139 -3.1063 2.00000
140 -3.0174 2.00000
141 -2.9161 2.00000
142 -2.8935 2.00000
143 -2.8528 2.00000
144 -2.8377 2.00000
145 -2.5037 2.00000
146 -2.4479 2.00000
147 -2.4257 2.00000
148 -2.3984 2.00000
149 -2.3950 2.00000
150 -2.3730 2.00000
151 -2.3508 2.00000
152 -2.3343 2.00000
153 -2.3219 2.00000
154 -2.2672 2.00000
155 -2.0902 2.00000
156 -1.9226 2.00000
157 -1.9031 2.00000
158 -1.7902 2.00000
159 -1.7824 2.00000
160 -1.7107 2.00000
161 -1.6988 2.00000
162 -1.6344 2.00000
163 -1.6091 2.00000
164 -0.8293 0.86623
165 1.1629 -0.00000
166 1.1686 -0.00000
167 1.1769 -0.00000
168 1.1877 -0.00000
169 1.2671 -0.00000
170 1.2783 -0.00000
171 1.2842 -0.00000
172 1.2972 -0.00000
173 1.3526 -0.00000
174 1.3783 -0.00000
175 1.4152 -0.00000
176 1.4224 -0.00000
177 1.7671 -0.00000
178 1.7851 -0.00000
179 1.8133 -0.00000
180 1.8349 -0.00000
181 2.1541 -0.00000
182 2.1630 -0.00000
183 2.1966 -0.00000
184 2.2036 -0.00000
185 2.6751 -0.00000
186 2.6811 -0.00000
187 2.7058 -0.00000
188 2.7461 -0.00000
189 2.7696 -0.00000
190 2.7970 -0.00000
191 2.9045 -0.00000
192 3.0015 -0.00000
193 3.1478 -0.00000
194 3.1684 -0.00000
195 3.1790 -0.00000
196 3.1977 -0.00000
197 3.3451 -0.00000
198 3.3559 -0.00000
199 3.3688 -0.00000
200 3.4020 -0.00000
201 3.7505 -0.00000
202 3.7827 -0.00000
203 3.8212 -0.00000
204 3.8510 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.190 26.778 0.002 0.001 0.000 0.003 0.002 0.000
26.778 37.372 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.295 -0.000 -0.000 8.009 -0.001 -0.000
0.001 0.002 -0.000 4.295 -0.000 -0.001 8.009 -0.000
0.000 0.000 -0.000 -0.000 4.295 -0.000 -0.000 8.010
0.003 0.004 8.009 -0.001 -0.000 14.946 -0.001 -0.000
0.002 0.003 -0.001 8.009 -0.000 -0.001 14.946 -0.000
0.000 0.000 -0.000 -0.000 8.010 -0.000 -0.000 14.946
total augmentation occupancy for first ion, spin component: 1
5.537 -2.066 -0.005 0.024 -0.007 0.005 -0.006 0.003
-2.066 0.885 -0.014 -0.030 0.004 0.001 0.006 -0.001
-0.005 -0.014 2.988 0.006 0.004 -0.668 0.003 -0.001
0.024 -0.030 0.006 2.896 0.006 0.003 -0.649 -0.002
-0.007 0.004 0.004 0.006 2.867 -0.001 -0.002 -0.636
0.005 0.001 -0.668 0.003 -0.001 0.158 -0.002 0.000
-0.006 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000
0.003 -0.001 -0.001 -0.002 -0.636 0.000 0.000 0.150
------------------------ 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 30149.96224-35834.32861 29645.68629 98.24880 26.52272 11.37728
Hartree 34550.91289-29472.71508 33576.44144 34.24613 34.62687 28.78726
E(xc) -1328.24725 -1329.67026 -1327.46993 0.29090 -0.12349 -0.21710
Local -68962.96975 61042.98334-67442.00342 -130.12668 -64.19052 -50.67869
n-local 891.92588 905.31087 908.96648 -0.37213 0.27626 2.86352
augment -22.25160 -20.57813 -24.48018 -0.40035 -0.04647 1.24779
Kinetic 4571.93241 4545.44549 4499.56505 -4.50181 4.80598 6.13930
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -4.1785320 -18.9957333 -18.7376157 -2.6151460 1.8713541 -0.4806292
in kB -3.1830268 -14.4701365 -14.2735135 -1.9921063 1.4255175 -0.3661228
external PRESSURE = -10.6422256 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
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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.338E+00 0.146E+03 0.304E+01 0.302E+00 -.146E+03 -.347E+01 0.401E-01 0.583E+00 0.431E+00 0.307E-06 -.251E-03 0.247E-04
0.678E-01 0.884E+02 -.216E+01 -.110E+00 -.886E+02 0.186E+01 0.485E-01 0.186E+00 0.321E+00 -.337E-05 0.203E-03 -.102E-03
-.214E+00 0.147E+03 -.179E+01 0.180E+00 -.147E+03 0.232E+01 0.389E-01 0.422E+00 -.523E+00 -.737E-07 -.199E-03 0.770E-04
0.388E+00 0.927E+02 -.390E+00 -.431E+00 -.923E+02 0.288E+00 0.390E-01 -.359E+00 0.880E-01 0.263E-05 0.177E-03 0.967E-04
0.106E+02 -.357E+02 0.648E+02 -.946E+01 0.362E+02 -.660E+02 -.114E+01 -.273E+00 0.138E+01 -.112E-03 0.976E-03 -.104E-03
0.136E+02 -.358E+02 -.285E+02 -.137E+02 0.346E+02 0.304E+02 0.333E-01 0.130E+01 -.195E+01 0.599E-04 0.758E-03 0.660E-03
0.101E+01 0.329E+02 0.821E+00 -.860E+00 -.320E+02 -.164E+01 -.160E+00 -.897E+00 0.823E+00 -.661E-05 0.227E-04 0.549E-03
-.290E+01 0.214E+03 0.515E+02 0.290E+01 -.212E+03 -.530E+02 0.654E-03 -.107E+01 0.149E+01 0.124E-05 -.209E-03 -.124E-03
0.186E+01 0.339E+02 0.983E+00 -.183E+01 -.330E+02 -.103E+00 -.244E-01 -.909E+00 -.869E+00 0.954E-05 0.426E-03 0.518E-03
-.279E+01 0.216E+03 -.501E+02 0.280E+01 -.214E+03 0.515E+02 -.945E-02 -.129E+01 -.146E+01 0.506E-05 -.317E-03 -.133E-03
-.621E+01 -.345E+03 0.308E+02 0.663E+01 0.347E+03 -.285E+02 0.141E+00 -.213E+00 -.293E+01 0.150E-02 0.129E-02 0.105E-02
-.443E+00 0.146E+03 0.251E+01 0.407E+00 -.146E+03 -.287E+01 0.382E-01 0.152E+00 0.355E+00 -.494E-05 -.103E-03 -.113E-03
-.576E+00 0.914E+02 0.101E+01 0.466E+00 -.909E+02 -.935E+00 0.112E+00 -.457E+00 -.573E-01 -.944E-05 -.193E-03 0.586E-04
-.180E+00 0.143E+03 -.442E+01 0.154E+00 -.144E+03 0.458E+01 0.299E-01 0.496E+00 -.155E+00 -.292E-06 -.155E-03 0.740E-05
0.206E+00 0.847E+02 0.189E+01 -.215E+00 -.851E+02 -.144E+01 0.807E-02 0.366E+00 -.465E+00 0.145E-05 -.166E-03 -.789E-04
-.851E+00 -.339E+02 0.356E+02 0.947E+00 0.328E+02 -.366E+02 -.164E+00 0.107E+01 0.109E+01 -.950E-04 0.912E-03 0.637E-03
0.631E+01 -.782E+01 -.322E+02 -.633E+01 0.888E+01 0.338E+02 0.200E-01 -.941E-01 -.184E+01 0.748E-04 0.931E-03 -.932E-03
0.146E+01 0.320E+02 0.121E+01 -.133E+01 -.312E+02 -.176E+01 -.135E+00 -.872E+00 0.533E+00 -.424E-04 0.678E-03 -.484E-03
-.284E+01 0.217E+03 0.507E+02 0.286E+01 -.215E+03 -.522E+02 -.136E-01 -.136E+01 0.151E+01 0.815E-06 -.345E-03 0.148E-03
0.173E+01 0.286E+02 -.418E+01 -.180E+01 -.279E+02 0.451E+01 0.583E-01 -.749E+00 -.389E+00 0.240E-04 0.281E-03 -.628E-03
-.286E+01 0.214E+03 -.524E+02 0.286E+01 -.213E+03 0.540E+02 0.802E-03 -.106E+01 -.163E+01 0.916E-06 -.249E-03 0.107E-03
-.830E-01 0.146E+03 0.304E+01 0.841E-01 -.146E+03 -.349E+01 0.209E-02 0.552E+00 0.443E+00 -.230E-05 -.252E-03 0.244E-04
0.462E-01 0.904E+02 -.159E+01 0.206E-01 -.905E+02 0.135E+01 -.738E-01 0.171E+00 0.248E+00 0.314E-05 0.213E-03 -.991E-04
-.325E+00 0.146E+03 -.204E+01 0.300E+00 -.146E+03 0.250E+01 0.271E-01 0.480E+00 -.448E+00 0.998E-06 -.202E-03 0.752E-04
-.455E+00 0.923E+02 0.584E+00 0.481E+00 -.917E+02 -.569E+00 -.209E-01 -.546E+00 -.134E-01 -.265E-05 0.173E-03 0.112E-03
-.133E+02 0.102E+01 0.598E+02 0.132E+02 -.777E+00 -.616E+02 0.164E+00 0.273E+00 0.199E+01 0.122E-03 0.115E-02 -.225E-04
-.792E+01 -.512E+02 -.374E+02 0.780E+01 0.499E+02 0.392E+02 0.156E+00 0.121E+01 -.190E+01 -.777E-04 0.919E-03 0.715E-03
-.737E+00 0.355E+02 0.535E+00 0.639E+00 -.344E+02 -.152E+01 0.107E+00 -.106E+01 0.985E+00 0.273E-05 0.480E-04 0.551E-03
-.278E+01 0.214E+03 0.513E+02 0.276E+01 -.213E+03 -.528E+02 0.226E-01 -.113E+01 0.149E+01 0.126E-05 -.216E-03 -.125E-03
-.123E+01 0.285E+02 -.253E+01 0.134E+01 -.281E+02 0.315E+01 -.904E-01 -.492E+00 -.648E+00 -.826E-05 0.489E-03 0.522E-03
-.273E+01 0.214E+03 -.502E+02 0.274E+01 -.213E+03 0.517E+02 -.511E-02 -.123E+01 -.147E+01 -.190E-06 -.327E-03 -.135E-03
-.965E-01 0.147E+03 0.244E+01 0.798E-01 -.147E+03 -.280E+01 0.194E-01 0.191E+00 0.353E+00 0.308E-05 -.103E-03 -.112E-03
0.421E+00 0.914E+02 0.105E+01 -.330E+00 -.910E+02 -.966E+00 -.909E-01 -.370E+00 -.585E-01 0.717E-05 -.192E-03 0.571E-04
-.258E+00 0.145E+03 -.378E+01 0.246E+00 -.145E+03 0.404E+01 0.148E-01 0.375E+00 -.255E+00 0.116E-05 -.148E-03 0.930E-05
-.135E+00 0.865E+02 0.208E+01 0.181E+00 -.869E+02 -.158E+01 -.460E-01 0.354E+00 -.497E+00 -.810E-07 -.140E-03 -.857E-04
0.699E+01 -.279E+02 0.349E+02 -.731E+01 0.268E+02 -.359E+02 0.347E+00 0.117E+01 0.952E+00 0.144E-03 0.100E-02 0.617E-03
-.729E+01 0.154E+01 -.489E+02 0.732E+01 -.166E+01 0.511E+02 -.218E-01 0.186E+00 -.219E+01 -.116E-03 0.125E-02 -.108E-02
-.101E+01 0.375E+02 -.810E+00 0.989E+00 -.368E+02 0.279E+00 0.320E-01 -.685E+00 0.552E+00 0.438E-04 0.719E-03 -.485E-03
-.284E+01 0.217E+03 0.507E+02 0.285E+01 -.215E+03 -.522E+02 -.557E-02 -.136E+01 0.151E+01 0.380E-05 -.353E-03 0.150E-03
-.196E+01 0.315E+02 -.226E+01 0.193E+01 -.310E+02 0.243E+01 0.461E-01 -.490E+00 -.156E+00 -.239E-04 0.358E-03 -.596E-03
-.286E+01 0.215E+03 -.522E+02 0.287E+01 -.214E+03 0.538E+02 0.384E-03 -.110E+01 -.156E+01 -.189E-05 -.238E-03 0.115E-03
0.439E+01 -.365E+03 -.345E+02 -.723E+01 0.367E+03 0.329E+02 0.260E+01 -.127E+01 0.154E+01 -.129E-02 0.141E-02 -.196E-02
-.256E+01 -.157E+03 0.678E+01 -.334E+01 0.153E+03 0.144E+02 0.660E+01 0.473E+01 -.219E+02 0.811E-03 0.258E-02 -.194E-03
0.304E+01 -.440E+03 -.985E+00 0.191E+02 0.461E+03 0.764E+01 -.222E+02 -.210E+02 -.661E+01 0.112E-03 0.810E-03 0.128E-02
0.258E+02 0.630E+03 0.501E+02 -.494E+02 -.652E+03 -.566E+02 0.236E+02 0.212E+02 0.651E+01 0.322E-04 -.906E-04 -.211E-03
0.262E+02 0.630E+03 -.497E+02 -.501E+02 -.651E+03 0.563E+02 0.239E+02 0.210E+02 -.656E+01 0.448E-04 -.736E-03 -.253E-03
-.670E+01 -.431E+03 0.810E+01 0.283E+02 0.453E+03 -.145E+02 -.216E+02 -.218E+02 0.639E+01 0.230E-03 0.203E-02 0.101E-02
0.918E+01 -.386E+03 -.129E+03 -.347E+01 0.397E+03 0.149E+03 -.571E+01 -.110E+02 -.202E+02 0.456E-03 0.270E-02 -.163E-02
0.263E+02 0.629E+03 0.507E+02 -.502E+02 -.650E+03 -.571E+02 0.239E+02 0.209E+02 0.639E+01 0.255E-04 -.740E-03 0.296E-03
0.260E+02 0.623E+03 -.503E+02 -.498E+02 -.643E+03 0.561E+02 0.238E+02 0.202E+02 -.574E+01 0.280E-04 -.646E-04 0.155E-03
0.378E+02 -.287E+03 0.336E+02 -.613E+02 0.284E+03 -.985E+01 0.235E+02 0.297E+01 -.238E+02 -.557E-03 0.172E-02 -.574E-03
-.463E+02 -.442E+03 -.146E+02 0.687E+02 0.462E+03 0.191E+02 -.225E+02 -.199E+02 -.429E+01 -.249E-03 0.103E-02 0.144E-02
0.259E+02 0.629E+03 0.500E+02 -.496E+02 -.650E+03 -.564E+02 0.237E+02 0.211E+02 0.638E+01 0.234E-04 -.581E-04 -.208E-03
0.261E+02 0.628E+03 -.496E+02 -.499E+02 -.649E+03 0.561E+02 0.238E+02 0.209E+02 -.648E+01 0.177E-04 -.760E-03 -.250E-03
-.395E+02 -.453E+03 0.738E+01 0.608E+02 0.476E+03 -.142E+02 -.213E+02 -.222E+02 0.677E+01 -.934E-04 0.181E-02 0.106E-02
-.105E+02 -.207E+03 -.228E+02 0.898E+01 0.204E+03 0.535E+01 0.158E+01 0.342E+01 0.175E+02 -.698E-03 0.351E-02 -.228E-02
0.262E+02 0.630E+03 0.509E+02 -.500E+02 -.650E+03 -.573E+02 0.239E+02 0.209E+02 0.639E+01 0.174E-04 -.710E-03 0.295E-03
0.261E+02 0.625E+03 -.506E+02 -.498E+02 -.646E+03 0.565E+02 0.237E+02 0.206E+02 -.592E+01 0.111E-04 -.680E-04 0.158E-03
0.404E+02 -.874E+02 0.309E+02 -.455E+02 0.885E+02 -.354E+02 0.510E+01 -.104E+01 0.444E+01 -.529E-04 0.151E-03 0.140E-03
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.812E+00 -.468E+01 0.807E-05 0.788E-05 -.886E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.866E+00 0.471E+01 0.133E-04 -.116E-03 -.191E-04
0.395E+02 -.850E+02 -.281E+02 -.444E+02 0.860E+02 0.324E+02 0.494E+01 -.101E+01 -.431E+01 0.152E-03 0.203E-03 0.907E-04
0.160E+02 -.110E+03 0.160E+02 -.167E+02 0.114E+03 -.212E+02 0.819E+00 -.479E+01 0.548E+01 0.132E-03 0.418E-03 -.313E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.877E+00 -.470E+01 0.801E-06 -.112E-03 0.180E-04
-.412E+02 0.110E+03 0.301E+02 0.465E+02 -.111E+03 -.347E+02 -.528E+01 0.905E+00 0.464E+01 -.604E-05 0.514E-05 0.142E-04
-.276E+02 -.121E+03 0.229E+02 0.325E+02 0.127E+03 -.232E+02 -.497E+01 -.618E+01 0.153E+00 -.342E-04 0.228E-03 -.343E-04
0.376E+02 -.842E+02 0.290E+02 -.428E+02 0.852E+02 -.333E+02 0.516E+01 -.977E+00 0.428E+01 -.705E-04 0.189E-03 0.150E-03
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.111E+03 0.359E+02 -.528E+01 0.826E+00 -.470E+01 0.415E-05 0.193E-05 -.124E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.879E+00 0.470E+01 0.440E-05 -.116E-03 -.149E-04
0.327E+02 -.843E+02 -.321E+02 -.375E+02 0.852E+02 0.365E+02 0.483E+01 -.915E+00 -.438E+01 0.790E-04 0.190E-03 0.882E-04
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.357E+02 -.531E+01 0.859E+00 -.470E+01 0.251E-06 -.117E-03 0.180E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.851E+00 0.466E+01 -.336E-05 0.569E-05 0.808E-05
-.134E+01 -.486E+02 0.114E+02 0.197E+01 0.374E+02 -.133E+02 -.520E+00 0.882E+01 0.156E+01 0.475E-04 -.640E-03 -.790E-04
0.307E+02 -.574E+03 -.711E+02 -.361E+02 0.589E+03 0.711E+02 0.503E+01 -.153E+02 0.171E+00 0.714E-03 -.156E-03 -.804E-03
-.212E+03 -.813E+03 -.674E+02 0.258E+03 0.829E+03 0.601E+02 -.452E+02 -.155E+02 0.728E+01 -.207E-02 0.105E-02 -.203E-02
0.116E+03 -.835E+03 0.351E+03 -.127E+03 0.853E+03 -.389E+03 0.110E+02 -.193E+02 0.387E+02 0.177E-02 0.183E-03 0.242E-02
0.512E+02 -.803E+03 -.332E+03 -.645E+02 0.819E+03 0.375E+03 0.133E+02 -.159E+02 -.435E+02 -.879E-03 0.108E-02 -.338E-02
0.196E+03 -.760E+03 -.255E+02 -.225E+03 0.771E+03 0.353E+02 0.286E+02 -.110E+02 -.960E+01 0.213E-02 0.139E-02 0.156E-03
0.217E+02 -.852E+03 -.411E+02 -.250E+02 0.905E+03 0.503E+02 0.314E+01 -.507E+02 -.874E+01 0.119E-03 -.276E-02 -.429E-03
-.240E+03 -.743E+03 0.254E+03 0.264E+03 0.754E+03 -.265E+03 -.239E+02 -.114E+02 0.114E+02 -.160E-02 0.806E-03 0.437E-02
-----------------------------------------------------------------------------------------------
-.956E+02 0.664E+02 0.458E+02 -.114E-12 -.568E-12 -.114E-12 0.957E+02 -.664E+02 -.457E+02 0.882E-03 0.249E-01 -.736E-04
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50875 7.79790 0.67724 0.003480 0.001424 -0.002666
6.51362 9.75932 4.81492 0.005164 -0.010828 0.014003
0.76082 7.79061 2.08491 0.003805 0.000127 0.009120
0.76280 9.71454 3.44234 -0.004951 0.008222 -0.015151
6.58925 13.74259 4.74982 0.027020 0.202962 0.169680
0.78888 13.61568 3.30978 -0.010217 0.061628 -0.072084
6.49130 11.62800 0.72159 -0.008506 0.000418 0.004862
6.48097 5.82449 4.79206 0.002226 0.000184 0.007136
0.76075 11.61533 2.08059 0.000415 0.009128 0.010392
0.73169 5.80472 3.39993 0.000061 -0.000741 -0.009103
2.62660 16.64342 5.64909 0.560778 1.015223 -0.705202
6.51350 7.80650 6.12379 0.001473 -0.005476 -0.004944
6.50867 9.74114 10.17554 0.001426 0.007584 0.015204
0.76330 7.83793 7.52776 0.002840 0.000254 0.005529
0.77084 9.82867 8.81152 -0.001827 -0.015425 -0.008830
6.53188 13.61312 10.29900 -0.068828 0.015448 0.049282
0.79175 13.70643 8.91126 0.008903 0.967062 -0.252202
6.52374 11.76182 6.07300 -0.010604 0.002868 -0.013851
6.48087 5.80514 10.21402 0.001009 -0.000215 0.008370
0.77420 11.81014 7.48366 -0.009883 -0.125273 -0.063915
0.73483 5.83501 8.83219 0.002601 0.004418 -0.008344
2.67769 7.79874 0.67888 0.002256 -0.000669 -0.003750
2.68315 9.74231 4.80565 -0.007934 0.001555 0.001962
4.59379 7.80393 2.08481 0.001426 0.002465 0.009015
4.60170 9.73014 3.44441 0.004316 0.000859 0.001014
2.68110 13.65977 4.70508 0.023933 0.519784 0.246985
4.64785 13.73178 3.39716 0.036290 -0.038834 -0.175691
2.71168 11.62180 0.74539 0.007405 0.015934 0.002623
2.64638 5.81508 4.79065 0.002199 0.001515 0.006250
4.61212 11.68763 2.16576 0.012608 -0.053503 -0.028916
4.56421 5.81671 3.40246 0.002341 0.001861 -0.006082
2.67361 7.79538 6.12154 0.001811 0.004853 -0.007339
2.69209 9.74460 10.18207 -0.001159 0.007779 0.020857
4.59274 7.81691 7.51469 0.001196 0.001900 0.008665
4.59957 9.79538 8.80002 -0.000794 -0.001244 -0.001151
2.70849 13.60212 10.32695 0.030452 0.046275 0.030301
4.60312 13.70683 8.88343 0.010041 0.066007 -0.002349
2.69230 11.72852 6.07905 0.009578 0.035374 0.020249
2.65058 5.80597 10.21580 0.001118 -0.002815 0.009499
4.60800 11.77471 7.48477 0.009909 0.008865 0.014410
4.56495 5.82429 8.82933 0.002706 0.000500 -0.009765
4.57572 16.75447 8.05440 -0.243242 0.083367 -0.061687
2.52147 14.96447 5.72452 0.707618 0.145077 -0.674539
0.86666 14.93389 2.26360 -0.002052 -0.082955 0.047251
2.56439 4.50923 5.85641 0.002034 -0.000184 -0.002533
0.64662 4.49409 2.34034 -0.000323 -0.004774 -0.000179
2.78474 14.93177 0.50579 -0.012374 -0.069060 -0.045657
0.84793 15.27068 8.43384 -0.009926 -0.186894 0.054379
2.56461 4.50133 0.44494 -0.000671 -0.003742 -0.001761
0.65029 4.55440 7.73739 -0.002868 -0.002664 -0.001242
6.66570 14.98911 5.83273 -0.018792 -0.184922 -0.123209
4.73075 14.97141 2.26022 -0.083909 -0.033711 0.187741
6.39411 4.52198 5.86145 0.001099 -0.004528 -0.003665
4.48156 4.50837 2.33976 0.001655 -0.002575 0.001686
6.60580 14.94723 0.47344 0.017680 -0.059618 -0.068783
4.55729 15.11702 8.04630 0.062874 -0.402217 0.120106
6.39630 4.50078 0.44328 -0.000178 -0.003455 -0.000268
4.47955 4.53751 7.74171 -0.000188 -0.004550 0.000363
0.09938 15.05040 1.61610 0.009388 -0.011657 0.025260
7.15405 4.43921 6.51384 0.001304 0.003096 -0.000583
1.40513 4.40453 1.68866 0.001921 0.001255 -0.000015
2.01584 15.04571 1.15965 0.012745 -0.005573 -0.018130
0.73331 15.89684 7.66251 0.151070 -0.603524 0.293008
7.15466 4.40944 1.09519 0.002186 -0.000141 -0.001025
1.41260 4.45789 7.08926 0.002507 0.000912 -0.000097
7.29934 15.74150 5.78815 -0.076394 -0.051848 -0.151540
3.94606 15.08004 1.62912 0.021131 -0.025499 0.050571
3.32289 4.42490 6.50989 0.002829 0.002821 -0.002251
5.24006 4.41677 1.68817 0.000932 0.001767 -0.000389
5.84863 15.04835 1.14359 -0.010072 0.003792 -0.001769
3.32340 4.41254 1.09652 0.000545 0.002497 0.000691
5.24068 4.44881 7.09100 0.001886 -0.000912 0.000108
3.39325 19.04265 7.01307 0.106490 -2.378057 -0.357475
3.47199 17.42454 6.95046 -0.373179 -0.430280 0.185390
6.07234 17.21761 7.81819 0.232739 0.112459 -0.080500
2.15999 17.27274 4.21849 -0.451834 -0.489075 0.280790
4.15486 17.23269 9.51116 -0.009073 0.035190 0.277724
1.07774 16.81268 6.29981 -0.455236 0.147058 0.260316
3.33941 19.94875 7.16945 -0.163700 2.890241 0.439746
4.28686 17.12513 5.06049 -0.082703 -1.144573 0.098098
-----------------------------------------------------------------------------------
total drift: 0.072460 0.016258 0.079959
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.2838572927 eV
energy without entropy= -445.2229130689 energy(sigma->0) = -445.26354255
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.929 0.061 1.714
3 0.724 0.925 0.057 1.707
4 0.723 0.933 0.062 1.719
5 0.703 0.919 0.166 1.788
6 0.710 0.928 0.151 1.789
7 0.726 0.939 0.059 1.724
8 0.707 0.914 0.148 1.769
9 0.726 0.939 0.060 1.725
10 0.706 0.916 0.148 1.771
11 0.598 0.885 0.448 1.930
12 0.725 0.927 0.057 1.709
13 0.723 0.931 0.062 1.716
14 0.725 0.922 0.057 1.703
15 0.723 0.917 0.059 1.700
16 0.716 0.910 0.152 1.778
17 0.706 0.900 0.175 1.781
18 0.727 0.918 0.056 1.701
19 0.706 0.917 0.149 1.773
20 0.726 0.917 0.055 1.698
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.930 0.062 1.715
24 0.724 0.924 0.057 1.705
25 0.723 0.934 0.063 1.719
26 0.705 0.917 0.163 1.785
27 0.711 0.911 0.149 1.770
28 0.726 0.939 0.059 1.724
29 0.706 0.915 0.148 1.769
30 0.728 0.927 0.057 1.713
31 0.706 0.915 0.148 1.769
32 0.725 0.928 0.057 1.710
33 0.723 0.930 0.062 1.714
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.715 0.911 0.152 1.779
37 0.706 0.902 0.168 1.776
38 0.726 0.923 0.056 1.705
39 0.706 0.917 0.149 1.773
40 0.725 0.917 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.631 0.968 0.499 2.098
43 1.243 2.940 0.006 4.189
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 2.935 0.009 4.191
48 1.234 2.954 0.007 4.195
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.943 0.009 4.195
52 1.246 2.936 0.009 4.191
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.934 0.009 4.191
56 1.237 2.972 0.005 4.214
57 1.247 2.932 0.009 4.188
58 1.247 2.933 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 0.135 0.006 0.000 0.141
63 0.134 0.006 0.000 0.140
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
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 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.149 0.009 0.001 0.159
74 1.025 2.042 0.007 3.074
75 1.474 3.754 0.006 5.234
76 1.474 3.745 0.005 5.225
77 1.475 3.750 0.006 5.231
78 1.470 3.757 0.004 5.231
79 1.470 3.774 0.008 5.252
80 1.487 3.668 0.003 5.158
--------------------------------------------------
tot 61.82 110.31 5.00 177.13
total amount of memory used by VASP MPI-rank0 810231. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9216. 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): 837.725
User time (sec): 835.838
System time (sec): 1.888
Elapsed time (sec): 837.783
Maximum memory used (kb): 1579048.
Average memory used (kb): N/A
Minor page faults: 184697
Major page faults: 0
Voluntary context switches: 9151