./iterations/neb0_image02_iter3_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 08:27:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 3 2.38 24 2.38 19 2.38
2 0.848 0.385 0.445- 12 2.36 4 2.36 25 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 2 2.36 3 2.36 23 2.36
5 0.855 0.541 0.435- 51 1.65 6 2.36 27 2.36 18 2.39
6 0.103 0.537 0.308- 44 1.68 5 2.36 9 2.36 26 2.36
7 0.849 0.458 0.065- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.844 0.229 0.442- 53 1.69 10 2.36 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.094 0.228 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.350 0.657 0.520- 76 1.56 78 1.62 43 1.63 74 1.69
12 0.848 0.307 0.564- 2 2.36 34 2.37 14 2.37 8 2.39
13 0.849 0.383 0.939- 7 2.34 35 2.36 15 2.36 1 2.36
14 0.098 0.308 0.693- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 13 2.36 14 2.36 20 2.38
16 0.850 0.537 0.950- 55 1.68 7 2.36 17 2.36 37 2.37
17 0.099 0.541 0.822- 48 1.61 16 2.36 36 2.37 20 2.39
18 0.850 0.464 0.563- 2 2.37 20 2.37 40 2.38 5 2.39
19 0.844 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.464 0.693- 18 2.37 15 2.38 38 2.38 17 2.39
21 0.094 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 2 2.36 23 2.36 24 2.36
26 0.355 0.539 0.434- 43 1.64 27 2.35 6 2.36 38 2.38
27 0.605 0.538 0.308- 52 1.68 26 2.35 5 2.36 30 2.36
28 0.349 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.344 0.229 0.442- 45 1.69 10 2.36 31 2.37 32 2.39
30 0.600 0.458 0.194- 25 2.34 7 2.36 27 2.36 28 2.36
31 0.594 0.228 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.383 0.939- 28 2.34 22 2.36 15 2.36 35 2.36
34 0.598 0.308 0.693- 35 2.36 32 2.37 12 2.37 41 2.39
35 0.599 0.385 0.813- 13 2.36 34 2.36 33 2.36 40 2.37
36 0.348 0.537 0.951- 47 1.68 28 2.35 37 2.36 17 2.37
37 0.598 0.539 0.823- 56 1.65 36 2.36 16 2.37 40 2.38
38 0.349 0.463 0.563- 23 2.37 40 2.37 20 2.38 26 2.38
39 0.344 0.228 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.37 18 2.38 37 2.38
41 0.594 0.229 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.602 0.659 0.741- 77 1.60 75 1.61 56 1.63 74 1.69
43 0.355 0.592 0.520- 11 1.63 26 1.64
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.333 0.178 0.541- 68 1.01 29 1.69
46 0.083 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.110 0.596 0.749- 63 0.94 17 1.61
49 0.333 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.847 0.595 0.520- 66 0.98 5 1.65
52 0.615 0.589 0.210- 67 1.01 27 1.68
53 0.833 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.592 0.594 0.743- 42 1.63 37 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.583 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.152- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.182 0.173 0.156- 46 1.00
62 0.261 0.593 0.106- 47 1.01
63 0.029 0.623 0.734- 48 0.94
64 0.932 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.941 0.621 0.521- 51 0.98
67 0.513 0.593 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.682 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.432 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.456 0.730 0.641- 74 1.15
74 0.469 0.685 0.633- 73 1.15 42 1.69 11 1.69
75 0.805 0.673 0.721- 42 1.61
76 0.376 0.681 0.388- 11 1.56
77 0.559 0.681 0.875- 42 1.60
78 0.145 0.669 0.544- 11 1.62
79 0.425 0.793 0.666- 80 1.69
80 0.572 0.779 0.554- 79 1.69
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)
0.848010180 0.306835840 0.063283160
0.848364900 0.385070810 0.444599300
0.097835980 0.306819320 0.193129840
0.098253520 0.382990900 0.318039610
0.854529330 0.541008560 0.435436900
0.103302740 0.537169830 0.308003300
0.848858560 0.458043110 0.065390600
0.844335290 0.228990020 0.442023740
0.099039930 0.458182350 0.192931470
0.094346920 0.228346240 0.314193280
0.350268600 0.656789980 0.519941960
0.847938010 0.307443410 0.564285100
0.849149470 0.383241080 0.938938070
0.097939960 0.307673220 0.693346300
0.099127120 0.385696830 0.812189470
0.850253260 0.536709850 0.949502540
0.098844960 0.540851720 0.821836440
0.849947700 0.463954700 0.562566340
0.844332940 0.228250010 0.942776610
0.099096260 0.464303650 0.692592420
0.094338530 0.229068580 0.815045640
0.347791270 0.306798500 0.063319120
0.348686590 0.384745520 0.444217920
0.597947190 0.306763140 0.192909120
0.598761970 0.382959750 0.317735450
0.354577740 0.539011060 0.433635130
0.605389610 0.537793040 0.308142870
0.349357890 0.457930760 0.066033630
0.344459620 0.228855080 0.441984520
0.599821890 0.458425610 0.193529530
0.594422650 0.228268530 0.313955090
0.347939070 0.307258820 0.564312360
0.348812110 0.383227960 0.939147730
0.597941540 0.307555770 0.693305000
0.599008280 0.385397090 0.812514300
0.348385300 0.536576750 0.950603950
0.597610850 0.539277390 0.823466580
0.349463960 0.463196300 0.563223490
0.344237520 0.228228650 0.942846370
0.599843210 0.463733770 0.692307320
0.594259590 0.229011750 0.815100880
0.602331370 0.658851160 0.740598400
0.355322560 0.592305520 0.520264660
0.111831020 0.589521280 0.212245890
0.333438530 0.177674390 0.541448230
0.083320200 0.176691990 0.216054940
0.360861350 0.588721830 0.046055360
0.110111830 0.596172650 0.748740090
0.333312940 0.176618500 0.041103580
0.083529130 0.178146090 0.714851660
0.846599580 0.595109870 0.519661650
0.614539710 0.588917750 0.209546150
0.833433580 0.177894160 0.541716120
0.583554720 0.176593840 0.215870140
0.862003800 0.589224180 0.044230050
0.592028550 0.594383780 0.742877950
0.833551770 0.176650680 0.041075150
0.583416830 0.178083890 0.714947610
0.011942950 0.593268200 0.152096450
0.932697970 0.174627390 0.601916960
0.182292020 0.173184740 0.155872760
0.261395710 0.593293530 0.106333570
0.028912690 0.623125050 0.733920380
0.932398660 0.173274940 0.101434930
0.182876700 0.174734470 0.654782860
0.941256030 0.620930490 0.521384060
0.512854690 0.593186530 0.151046500
0.432575540 0.174397820 0.601714500
0.682431740 0.173153190 0.155565360
0.762201730 0.593207420 0.104891870
0.432347780 0.173158150 0.101263700
0.682732040 0.174762690 0.654808790
0.456419650 0.730481400 0.641404630
0.468720700 0.685357950 0.633321340
0.805459560 0.673183500 0.721246890
0.375546390 0.680664740 0.388017240
0.559200020 0.680900110 0.875233000
0.145376670 0.669451910 0.543720930
0.424777230 0.792937890 0.666373830
0.571606680 0.779135420 0.554270740
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)
0.84801018 0.30683584 0.06328316
0.84836490 0.38507081 0.44459930
0.09783598 0.30681932 0.19312984
0.09825352 0.38299090 0.31803961
0.85452933 0.54100856 0.43543690
0.10330274 0.53716983 0.30800330
0.84885856 0.45804311 0.06539060
0.84433529 0.22899002 0.44202374
0.09903993 0.45818235 0.19293147
0.09434692 0.22834624 0.31419328
0.35026860 0.65678998 0.51994196
0.84793801 0.30744341 0.56428510
0.84914947 0.38324108 0.93893807
0.09793996 0.30767322 0.69334630
0.09912712 0.38569683 0.81218947
0.85025326 0.53670985 0.94950254
0.09884496 0.54085172 0.82183644
0.84994770 0.46395470 0.56256634
0.84433294 0.22825001 0.94277661
0.09909626 0.46430365 0.69259242
0.09433853 0.22906858 0.81504564
0.34779127 0.30679850 0.06331912
0.34868659 0.38474552 0.44421792
0.59794719 0.30676314 0.19290912
0.59876197 0.38295975 0.31773545
0.35457774 0.53901106 0.43363513
0.60538961 0.53779304 0.30814287
0.34935789 0.45793076 0.06603363
0.34445962 0.22885508 0.44198452
0.59982189 0.45842561 0.19352953
0.59442265 0.22826853 0.31395509
0.34793907 0.30725882 0.56431236
0.34881211 0.38322796 0.93914773
0.59794154 0.30755577 0.69330500
0.59900828 0.38539709 0.81251430
0.34838530 0.53657675 0.95060395
0.59761085 0.53927739 0.82346658
0.34946396 0.46319630 0.56322349
0.34423752 0.22822865 0.94284637
0.59984321 0.46373377 0.69230732
0.59425959 0.22901175 0.81510088
0.60233137 0.65885116 0.74059840
0.35532256 0.59230552 0.52026466
0.11183102 0.58952128 0.21224589
0.33343853 0.17767439 0.54144823
0.08332020 0.17669199 0.21605494
0.36086135 0.58872183 0.04605536
0.11011183 0.59617265 0.74874009
0.33331294 0.17661850 0.04110358
0.08352913 0.17814609 0.71485166
0.84659958 0.59510987 0.51966165
0.61453971 0.58891775 0.20954615
0.83343358 0.17789416 0.54171612
0.58355472 0.17659384 0.21587014
0.86200380 0.58922418 0.04423005
0.59202855 0.59438378 0.74287795
0.83355177 0.17665068 0.04107515
0.58341683 0.17808389 0.71494761
0.01194295 0.59326820 0.15209645
0.93269797 0.17462739 0.60191696
0.18229202 0.17318474 0.15587276
0.26139571 0.59329353 0.10633357
0.02891269 0.62312505 0.73392038
0.93239866 0.17327494 0.10143493
0.18287670 0.17473447 0.65478286
0.94125603 0.62093049 0.52138406
0.51285469 0.59318653 0.15104650
0.43257554 0.17439782 0.60171450
0.68243174 0.17315319 0.15556536
0.76220173 0.59320742 0.10489187
0.43234778 0.17315815 0.10126370
0.68273204 0.17476269 0.65480879
0.45641965 0.73048140 0.64140463
0.46872070 0.68535795 0.63332134
0.80545956 0.67318350 0.72124689
0.37554639 0.68066474 0.38801724
0.55920002 0.68090011 0.87523300
0.14537667 0.66945191 0.54372093
0.42477723 0.79293789 0.66637383
0.57160668 0.77913542 0.55427074
position of ions in cartesian coordinates (Angst):
6.49838681 7.77098585 0.68581606
6.50110507 9.75238035 4.81823821
0.74972690 7.77056746 2.09299829
0.75292655 9.69970413 3.44667794
6.54834371 13.70169099 4.71894290
0.79161923 13.60447055 3.33791184
6.50488803 11.60049141 0.70865493
6.47022576 5.79944704 4.79032620
0.75895289 11.60401783 2.09084850
0.72298988 5.78314254 3.40499427
2.68414331 16.63399439 5.63474621
6.49783376 7.78637329 6.11530434
6.50711730 9.70604024 10.17551599
0.75052371 7.79219350 7.51397412
0.75962103 9.76823506 8.80190846
6.51557576 13.59282100 10.29000590
0.75745881 13.69771883 8.90645518
6.51323422 11.75020952 6.09667769
6.47020775 5.78070540 10.21711524
0.75938455 11.75904710 7.50580413
0.72292559 5.80143667 8.83286151
2.66515928 7.77004017 0.68620577
2.67202021 9.74414199 4.81410510
4.58212911 7.76914464 2.09060629
4.58837285 9.69891522 3.44338168
2.71716468 13.65110191 4.69941665
4.63916112 13.62025409 3.33942440
2.67716445 11.59764601 0.71562362
2.63962851 5.79602953 4.78990116
4.59649513 11.61017868 2.09732983
4.55512021 5.78117444 3.40241294
2.66629189 7.78169833 6.11559977
2.67298208 9.70570796 10.17778813
4.58208582 7.78921894 7.51352654
4.59026035 9.76064378 8.80542872
2.66971139 13.58945009 10.30194216
4.57955170 13.65784703 8.92412143
2.67797727 11.73100213 6.10379940
2.63792654 5.78016444 10.21787125
4.59665850 11.74461421 7.50271443
4.55387066 5.79999738 8.83346016
4.61572552 16.68619625 8.02605742
2.72287231 15.00084806 5.63824339
0.85697229 14.93033384 2.30016389
2.55517280 4.49981714 5.86781525
0.63849102 4.47493668 2.34144356
2.76531661 14.91008681 0.49911391
0.84379796 15.09878777 8.11429103
2.55421039 4.47307545 0.44545018
0.64009208 4.51176350 7.74703330
6.48757724 15.07187159 5.63170841
4.70927925 14.91504872 2.27090611
6.38668487 4.50538307 5.87071844
4.47183817 4.47245091 2.33944083
6.60562132 14.92280943 0.47933255
4.53677398 15.05348249 8.05076149
6.38759057 4.47389045 0.44514208
4.47078151 4.51018821 7.74807314
0.09152002 15.02522909 1.64830877
7.14735781 4.42264820 6.52313059
1.39692198 4.38611136 1.68923363
2.00310147 15.02587060 1.15236454
0.22156083 15.78138964 7.95368598
7.14506417 4.38839579 1.09927671
1.40140244 4.42536013 7.09605210
7.21293908 15.72580978 5.65037462
3.93005677 15.02316070 1.63693019
3.31486962 4.41683407 6.52093648
5.22954267 4.38531232 1.68590225
5.84082808 15.02368976 1.13674047
3.31312427 4.38543794 1.09742105
5.23184390 4.42607484 7.09633311
3.49758942 18.50031803 6.95106874
3.59185360 17.35751251 6.86346803
6.17231715 17.04917996 7.81634007
2.87784954 17.23865134 4.20504371
4.28520567 17.24461237 9.48512758
1.11403596 16.95467296 5.89244509
3.25511039 20.08210359 7.22166645
4.38027915 19.73253947 6.00677612
--------------------------------------------------------------------------------------------------------
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 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. 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 2360
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2091309E+04 (-0.1160903E+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 = 22030.03867671
-Hartree energ DENC = -36209.97716049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85347002
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00763630
eigenvalues EBANDS = -538.70098949
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.30898594 eV
energy without entropy = 2091.30134964 energy(sigma->0) = 2091.30644051
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231684E+04 (-0.2143831E+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 = 22030.03867671
-Hartree energ DENC = -36209.97716049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85347002
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00543603
eigenvalues EBANDS = -2770.38256042
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -140.37478526 eV
energy without entropy = -140.38022129 energy(sigma->0) = -140.37659727
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.3222493E+03 (-0.3172021E+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 = 22030.03867671
-Hartree energ DENC = -36209.97716049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85347002
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02823041
eigenvalues EBANDS = -3092.59824057
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.62413185 eV
energy without entropy = -462.59590144 energy(sigma->0) = -462.61472171
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1952
total energy-change (2. order) :-0.1334198E+02 (-0.1328879E+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 = 22030.03867671
-Hartree energ DENC = -36209.97716049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85347002
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03076517
eigenvalues EBANDS = -3105.93768515
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.96611119 eV
energy without entropy = -475.93534601 energy(sigma->0) = -475.95585613
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4433259E+00 (-0.4429830E+00)
number of electron 325.9999856 magnetization
augmentation part 12.3557988 magnetization
Broyden mixing:
rms(total) = 0.43433E+01 rms(broyden)= 0.43403E+01
rms(prec ) = 0.45454E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36209.97716049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.85347002
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03073572
eigenvalues EBANDS = -3106.38104054
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -476.40943713 eV
energy without entropy = -476.37870141 energy(sigma->0) = -476.39919189
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2048
total energy-change (2. order) : 0.2214025E+02 (-0.1489040E+02)
number of electron 325.9999826 magnetization
augmentation part 7.8997319 magnetization
Broyden mixing:
rms(total) = 0.40917E+01 rms(broyden)= 0.40898E+01
rms(prec ) = 0.44921E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5440
0.5440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36598.08971660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.11289793
PAW double counting = 19996.51536698 -19328.14199382
entropy T*S EENTRO = 0.01710899
eigenvalues EBANDS = -2716.60340154
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.26918713 eV
energy without entropy = -454.28629613 energy(sigma->0) = -454.27489013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) : 0.1317164E+01 (-0.4163757E+01)
number of electron 325.9999888 magnetization
augmentation part 9.6395146 magnetization
Broyden mixing:
rms(total) = 0.22030E+01 rms(broyden)= 0.22004E+01
rms(prec ) = 0.23420E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7634
1.1636 0.3631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36638.64695664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.56643960
PAW double counting = 23650.42229303 -22980.04856394
entropy T*S EENTRO = -0.02256504
eigenvalues EBANDS = -2675.14322084
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -452.95202291 eV
energy without entropy = -452.92945788 energy(sigma->0) = -452.94450123
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.6878223E+01 (-0.9160206E+00)
number of electron 325.9999882 magnetization
augmentation part 9.6918508 magnetization
Broyden mixing:
rms(total) = 0.13489E+01 rms(broyden)= 0.13488E+01
rms(prec ) = 0.14893E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1272
0.4068 0.9471 2.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36686.29357203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.45172476
PAW double counting = 29189.17115829 -28519.79693032
entropy T*S EENTRO = -0.01705307
eigenvalues EBANDS = -2624.50967805
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.07379950 eV
energy without entropy = -446.05674643 energy(sigma->0) = -446.06811514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.1317403E+01 (-0.1799493E+01)
number of electron 325.9999821 magnetization
augmentation part 8.6697300 magnetization
Broyden mixing:
rms(total) = 0.13946E+01 rms(broyden)= 0.13856E+01
rms(prec ) = 0.14881E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9056
1.9902 0.9724 0.3711 0.2887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36713.29685628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.09822099
PAW double counting = 35187.09633212 -34519.04121920
entropy T*S EENTRO = -0.04964244
eigenvalues EBANDS = -2604.11858865
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.39120253 eV
energy without entropy = -447.34156009 energy(sigma->0) = -447.37465505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.1108635E+01 (-0.3281588E+00)
number of electron 325.9999832 magnetization
augmentation part 8.8222054 magnetization
Broyden mixing:
rms(total) = 0.11076E+01 rms(broyden)= 0.11066E+01
rms(prec ) = 0.11628E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8289
1.9759 0.9594 0.4083 0.4004 0.4004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36714.31153181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88749588
PAW double counting = 35159.67198359 -34491.27061683
entropy T*S EENTRO = 0.02485535
eigenvalues EBANDS = -2602.20530474
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.28256766 eV
energy without entropy = -446.30742300 energy(sigma->0) = -446.29085277
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) : 0.3507069E+00 (-0.2151617E-01)
number of electron 325.9999830 magnetization
augmentation part 8.8499899 magnetization
Broyden mixing:
rms(total) = 0.10166E+01 rms(broyden)= 0.10166E+01
rms(prec ) = 0.10726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9154
1.8831 0.9390 0.9390 0.9169 0.4071 0.4071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36712.47619430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89108117
PAW double counting = 35011.93290370 -34343.37662448
entropy T*S EENTRO = 0.02715076
eigenvalues EBANDS = -2603.85072857
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.93186081 eV
energy without entropy = -445.95901157 energy(sigma->0) = -445.94091106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.1098718E+01 (-0.9112753E-01)
number of electron 325.9999833 magnetization
augmentation part 8.8941987 magnetization
Broyden mixing:
rms(total) = 0.70367E+00 rms(broyden)= 0.70358E+00
rms(prec ) = 0.75544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0938
2.0394 1.5416 1.3869 1.2033 0.4306 0.5273 0.5273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36710.78446238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.71572002
PAW double counting = 34300.38804244 -33631.37282667
entropy T*S EENTRO = 0.00501006
eigenvalues EBANDS = -2604.70517738
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.83314298 eV
energy without entropy = -444.83815305 energy(sigma->0) = -444.83481300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) : 0.3951652E+00 (-0.4095459E+00)
number of electron 325.9999883 magnetization
augmentation part 9.6641512 magnetization
Broyden mixing:
rms(total) = 0.13490E+01 rms(broyden)= 0.13397E+01
rms(prec ) = 0.14492E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
2.2043 1.3972 0.9450 0.9450 0.9081 0.4075 0.4367 0.4367
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36717.65067865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03686274
PAW double counting = 34042.25633809 -33372.69626016
entropy T*S EENTRO = 0.00100834
eigenvalues EBANDS = -2598.30579910
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43797783 eV
energy without entropy = -444.43898617 energy(sigma->0) = -444.43831394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) : 0.4017600E+00 (-0.9054704E+00)
number of electron 325.9999834 magnetization
augmentation part 8.9700521 magnetization
Broyden mixing:
rms(total) = 0.38790E+00 rms(broyden)= 0.36510E+00
rms(prec ) = 0.42500E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
2.4069 1.0392 1.0392 1.0894 1.0894 0.8061 0.4280 0.4280 0.2985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36713.86889999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39392677
PAW double counting = 34474.91214004 -33805.45336787
entropy T*S EENTRO = 0.01970406
eigenvalues EBANDS = -2601.96027178
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.03621783 eV
energy without entropy = -444.05592190 energy(sigma->0) = -444.04278586
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1156595E+00 (-0.1383383E-01)
number of electron 325.9999833 magnetization
augmentation part 8.9595271 magnetization
Broyden mixing:
rms(total) = 0.38833E+00 rms(broyden)= 0.38748E+00
rms(prec ) = 0.44503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9701
2.3650 1.1348 1.1348 1.1147 1.1147 0.8524 0.7988 0.4148 0.4148 0.3566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36717.09886964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.37158153
PAW double counting = 34781.48572492 -34112.05613618
entropy T*S EENTRO = 0.02101371
eigenvalues EBANDS = -2598.79574257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.15187732 eV
energy without entropy = -444.17289102 energy(sigma->0) = -444.15888188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.1890665E+00 (-0.3566390E-02)
number of electron 325.9999842 magnetization
augmentation part 9.0932412 magnetization
Broyden mixing:
rms(total) = 0.14359E+00 rms(broyden)= 0.14202E+00
rms(prec ) = 0.16701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9392
2.3494 1.1917 1.1917 1.1919 1.1919 0.7657 0.7657 0.4835 0.4299 0.4299
0.3396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36721.33207146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29231236
PAW double counting = 34841.22684309 -34171.74244091
entropy T*S EENTRO = -0.02641119
eigenvalues EBANDS = -2594.30159365
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96281084 eV
energy without entropy = -443.93639964 energy(sigma->0) = -443.95400710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.6807057E-02 (-0.3998967E-02)
number of electron 325.9999844 magnetization
augmentation part 9.1355858 magnetization
Broyden mixing:
rms(total) = 0.88094E-01 rms(broyden)= 0.87449E-01
rms(prec ) = 0.10339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9883
2.4103 1.4161 1.4161 1.0828 1.0828 0.7823 0.7823 0.8527 0.8527 0.4169
0.4169 0.3482
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36723.35525265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.29808375
PAW double counting = 34864.51308803 -34195.02735917
entropy T*S EENTRO = -0.02168923
eigenvalues EBANDS = -2592.29703954
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96961789 eV
energy without entropy = -443.94792867 energy(sigma->0) = -443.96238815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) : 0.2640913E-02 (-0.7171054E-03)
number of electron 325.9999845 magnetization
augmentation part 9.1422909 magnetization
Broyden mixing:
rms(total) = 0.58111E-01 rms(broyden)= 0.57817E-01
rms(prec ) = 0.68515E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0816
2.4525 1.7931 1.7931 1.3413 1.0487 1.0487 1.0047 1.0047 0.6966 0.6966
0.4166 0.4166 0.3480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36727.59557362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.41504135
PAW double counting = 34997.96455151 -34328.51108999
entropy T*S EENTRO = -0.02067678
eigenvalues EBANDS = -2588.13978037
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96697698 eV
energy without entropy = -443.94630020 energy(sigma->0) = -443.96008472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.8852438E-02 (-0.1107008E-02)
number of electron 325.9999852 magnetization
augmentation part 9.2361384 magnetization
Broyden mixing:
rms(total) = 0.15542E+00 rms(broyden)= 0.15346E+00
rms(prec ) = 0.17091E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0311
2.3403 1.6571 1.4395 1.4395 1.0259 1.0259 1.2138 1.2138 0.6280 0.6280
0.6383 0.4193 0.4193 0.3465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36734.87550819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49425000
PAW double counting = 35166.83275488 -34497.38827511
entropy T*S EENTRO = -0.04871111
eigenvalues EBANDS = -2580.91089081
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97582942 eV
energy without entropy = -443.92711831 energy(sigma->0) = -443.95959238
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) : 0.8487026E-02 (-0.5686155E-03)
number of electron 325.9999850 magnetization
augmentation part 9.2075810 magnetization
Broyden mixing:
rms(total) = 0.83567E-01 rms(broyden)= 0.83523E-01
rms(prec ) = 0.93279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0028
2.3718 1.6115 1.6115 1.4741 1.0796 1.0796 1.1047 1.1047 0.5940 0.5940
0.6419 0.5925 0.4174 0.4174 0.3474
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36734.93347097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49645569
PAW double counting = 35155.41628583 -34485.97232545
entropy T*S EENTRO = -0.03951183
eigenvalues EBANDS = -2580.85532659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96734239 eV
energy without entropy = -443.92783057 energy(sigma->0) = -443.95417178
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) :-0.2319563E-03 (-0.1084645E-03)
number of electron 325.9999849 magnetization
augmentation part 9.1910469 magnetization
Broyden mixing:
rms(total) = 0.44929E-01 rms(broyden)= 0.44700E-01
rms(prec ) = 0.50268E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0611
2.3705 2.3705 1.6219 1.6219 0.8797 0.8797 1.0931 1.0931 0.9527 0.9527
0.6638 0.6473 0.6473 0.4183 0.4183 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36735.07191049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50000103
PAW double counting = 35143.32523505 -34473.88499201
entropy T*S EENTRO = -0.03361822
eigenvalues EBANDS = -2580.72284063
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.96757435 eV
energy without entropy = -443.93395613 energy(sigma->0) = -443.95636827
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2080
total energy-change (2. order) :-0.3704160E-02 (-0.6259861E-04)
number of electron 325.9999849 magnetization
augmentation part 9.1889979 magnetization
Broyden mixing:
rms(total) = 0.40693E-01 rms(broyden)= 0.40679E-01
rms(prec ) = 0.45994E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1156
2.6553 2.6553 1.9501 1.9501 1.0050 1.0050 1.0123 1.0123 0.8551 0.8551
0.8288 0.6900 0.6900 0.6172 0.4182 0.4182 0.3471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36736.67470792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53433827
PAW double counting = 35108.64447731 -34439.20560716
entropy T*S EENTRO = -0.03367070
eigenvalues EBANDS = -2579.15665923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97127851 eV
energy without entropy = -443.93760781 energy(sigma->0) = -443.96005494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.6038925E-03 (-0.5570250E-04)
number of electron 325.9999848 magnetization
augmentation part 9.1805126 magnetization
Broyden mixing:
rms(total) = 0.26649E-01 rms(broyden)= 0.26569E-01
rms(prec ) = 0.29593E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1129
2.8222 2.6928 1.9602 1.9602 1.0964 1.0964 0.9591 0.9591 0.7629 0.7629
0.8764 0.8110 0.8110 0.3470 0.4182 0.4182 0.6391 0.6391
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36737.32508873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54964442
PAW double counting = 35065.22639808 -34395.78121975
entropy T*S EENTRO = -0.03117739
eigenvalues EBANDS = -2578.53098996
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97188240 eV
energy without entropy = -443.94070501 energy(sigma->0) = -443.96148994
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) :-0.1216879E-02 (-0.3221535E-04)
number of electron 325.9999848 magnetization
augmentation part 9.1724208 magnetization
Broyden mixing:
rms(total) = 0.88877E-02 rms(broyden)= 0.86056E-02
rms(prec ) = 0.97292E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1100
2.8264 2.6857 1.9187 1.9187 1.1491 1.1491 0.9014 0.9014 0.8865 0.8865
0.9288 0.9288 0.8416 0.6803 0.6803 0.6233 0.4182 0.4182 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36737.36115005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54097420
PAW double counting = 35057.75406863 -34388.30621026
entropy T*S EENTRO = -0.02832434
eigenvalues EBANDS = -2578.49300837
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97309928 eV
energy without entropy = -443.94477494 energy(sigma->0) = -443.96365783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8046074E-03 (-0.1818075E-04)
number of electron 325.9999847 magnetization
augmentation part 9.1696034 magnetization
Broyden mixing:
rms(total) = 0.40365E-02 rms(broyden)= 0.38421E-02
rms(prec ) = 0.42750E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1138
2.8621 2.6524 1.9655 1.9655 1.2772 1.2772 0.9287 0.9287 0.9672 0.9672
0.9716 0.7175 0.7175 0.7528 0.7528 0.6941 0.6941 0.4182 0.4182 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36737.43556369
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53781357
PAW double counting = 35054.81444080 -34385.36647558
entropy T*S EENTRO = -0.02714083
eigenvalues EBANDS = -2578.41752908
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97390389 eV
energy without entropy = -443.94676306 energy(sigma->0) = -443.96485695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.4532807E-03 (-0.4852884E-05)
number of electron 325.9999847 magnetization
augmentation part 9.1700143 magnetization
Broyden mixing:
rms(total) = 0.25256E-02 rms(broyden)= 0.25005E-02
rms(prec ) = 0.28823E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1623
3.2057 2.4862 1.9863 1.9863 1.6108 1.2577 1.2577 1.0910 1.0910 0.9196
0.9196 0.7849 0.7849 0.8934 0.7499 0.7499 0.7695 0.6812 0.4182 0.4182
0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36737.56396699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53372145
PAW double counting = 35045.17982665 -34375.72813537
entropy T*S EENTRO = -0.02701254
eigenvalues EBANDS = -2578.28934130
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97435717 eV
energy without entropy = -443.94734463 energy(sigma->0) = -443.96535299
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1640
total energy-change (2. order) :-0.5483477E-03 (-0.4988245E-05)
number of electron 325.9999847 magnetization
augmentation part 9.1656508 magnetization
Broyden mixing:
rms(total) = 0.12587E-01 rms(broyden)= 0.12532E-01
rms(prec ) = 0.13708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2118
3.3059 2.7979 2.5163 2.0537 2.0537 1.2411 1.2411 0.9263 0.9263 1.0227
1.0227 0.9642 0.9642 0.7474 0.7474 0.7630 0.7630 0.7096 0.7096 0.4182
0.4182 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36737.90842060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53478153
PAW double counting = 35041.16887595 -34371.71619928
entropy T*S EENTRO = -0.02556331
eigenvalues EBANDS = -2577.94893073
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97490552 eV
energy without entropy = -443.94934221 energy(sigma->0) = -443.96638441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1656
total energy-change (2. order) :-0.2122634E-03 (-0.9043975E-05)
number of electron 325.9999847 magnetization
augmentation part 9.1708294 magnetization
Broyden mixing:
rms(total) = 0.24199E-02 rms(broyden)= 0.22502E-02
rms(prec ) = 0.24452E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2072
3.4017 2.6566 2.6566 1.9947 1.9947 1.4192 1.4192 0.9249 0.9249 1.0090
1.0090 0.7539 0.7539 0.9117 0.9117 0.9233 0.3470 0.4182 0.4182 0.7697
0.7697 0.6887 0.6887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36738.27333062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53139412
PAW double counting = 35037.03907364 -34367.58473407
entropy T*S EENTRO = -0.02709770
eigenvalues EBANDS = -2577.58097407
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97511778 eV
energy without entropy = -443.94802008 energy(sigma->0) = -443.96608521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1528
total energy-change (2. order) :-0.1333604E-03 (-0.3230218E-05)
number of electron 325.9999848 magnetization
augmentation part 9.1721686 magnetization
Broyden mixing:
rms(total) = 0.26992E-02 rms(broyden)= 0.26705E-02
rms(prec ) = 0.29318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
3.3727 2.7314 2.7314 2.0121 2.0121 1.5183 1.5183 0.9214 0.9214 1.0022
1.0022 0.8794 0.8794 0.7507 0.7507 0.8774 0.8774 0.3470 0.4182 0.4182
0.7402 0.7402 0.7097 0.7097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36738.34548121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53303225
PAW double counting = 35035.47673914 -34366.02260167
entropy T*S EENTRO = -0.02741742
eigenvalues EBANDS = -2577.51007314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97525114 eV
energy without entropy = -443.94783372 energy(sigma->0) = -443.96611200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.4208450E-04 (-0.7200978E-06)
number of electron 325.9999848 magnetization
augmentation part 9.1718833 magnetization
Broyden mixing:
rms(total) = 0.20378E-02 rms(broyden)= 0.20369E-02
rms(prec ) = 0.22872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2595
4.2420 2.6963 2.6963 1.9334 1.9334 1.7605 1.7605 1.0611 1.0611 0.9176
0.9176 1.0712 1.0712 0.9839 0.9839 0.7468 0.7468 0.3470 0.4182 0.4182
0.7628 0.7628 0.8202 0.6876 0.6876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36738.45185747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53553683
PAW double counting = 35039.02335367 -34369.57052472
entropy T*S EENTRO = -0.02737584
eigenvalues EBANDS = -2577.40497661
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97529322 eV
energy without entropy = -443.94791739 energy(sigma->0) = -443.96616794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1272
total energy-change (2. order) :-0.7393766E-04 (-0.8864687E-06)
number of electron 325.9999848 magnetization
augmentation part 9.1718118 magnetization
Broyden mixing:
rms(total) = 0.20878E-02 rms(broyden)= 0.20874E-02
rms(prec ) = 0.23339E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2955
5.0287 2.7482 2.2919 1.9598 1.9598 1.8342 1.8342 1.7072 0.9208 0.9208
1.0581 1.0581 1.0927 1.0927 0.7505 0.7505 0.3470 0.4182 0.4182 0.9302
0.8120 0.8120 0.7584 0.7584 0.7100 0.7100
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36738.62900695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53760511
PAW double counting = 35040.88091952 -34371.42845909
entropy T*S EENTRO = -0.02739087
eigenvalues EBANDS = -2577.22958580
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97536716 eV
energy without entropy = -443.94797629 energy(sigma->0) = -443.96623687
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3275914E-04 (-0.4731362E-06)
number of electron 325.9999848 magnetization
augmentation part 9.1718003 magnetization
Broyden mixing:
rms(total) = 0.23469E-02 rms(broyden)= 0.23465E-02
rms(prec ) = 0.26099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3352
5.8189 2.6019 2.2958 2.2958 1.9718 1.9718 1.7928 1.7928 0.9199 0.9199
1.1433 1.1433 1.0160 1.0160 0.9934 0.9934 0.7478 0.7478 0.3470 0.4182
0.4182 0.9593 0.7652 0.7652 0.8075 0.6937 0.6937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36738.74042762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53901003
PAW double counting = 35042.35448918 -34372.90219581
entropy T*S EENTRO = -0.02744208
eigenvalues EBANDS = -2577.11938455
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97539992 eV
energy without entropy = -443.94795785 energy(sigma->0) = -443.96625256
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 992
total energy-change (2. order) :-0.1451665E-04 (-0.3016470E-06)
number of electron 325.9999848 magnetization
augmentation part 9.1712357 magnetization
Broyden mixing:
rms(total) = 0.13254E-02 rms(broyden)= 0.13221E-02
rms(prec ) = 0.14735E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3362
6.1042 2.6401 2.3623 2.3623 1.9440 1.9440 1.7305 1.7305 0.9205 0.9205
1.0447 1.0447 1.2008 1.2008 1.0627 1.0627 0.7483 0.7483 0.3470 0.4182
0.4182 0.9583 0.7774 0.7774 0.7715 0.7715 0.7019 0.7019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36738.79570164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53982744
PAW double counting = 35043.40865326 -34373.95660804
entropy T*S EENTRO = -0.02730100
eigenvalues EBANDS = -2577.06483536
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97541444 eV
energy without entropy = -443.94811344 energy(sigma->0) = -443.96631410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8098323E-05 (-0.1196720E-06)
number of electron 325.9999848 magnetization
augmentation part 9.1712357 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22030.03867671
-Hartree energ DENC = -36738.81068836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.53991439
PAW double counting = 35043.25175996 -34373.79985973
entropy T*S EENTRO = -0.02721780
eigenvalues EBANDS = -2577.04988192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.97542254 eV
energy without entropy = -443.94820474 energy(sigma->0) = -443.96634994
--------------------------------------------------------------------------------------------------------
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 -89.6626 2 -89.7059 3 -89.6630 4 -89.6722 5 -89.7996
6 -89.8099 7 -89.5269 8 -90.0078 9 -89.5399 10 -89.9998
11 -90.3503 12 -89.6371 13 -89.6764 14 -89.6429 15 -89.7223
16 -89.7775 17 -89.8045 18 -89.6529 19 -89.9975 20 -89.6538
21 -90.0074 22 -89.6617 23 -89.7110 24 -89.6624 25 -89.6672
26 -89.9273 27 -89.7979 28 -89.5185 29 -90.0096 30 -89.5291
31 -90.0019 32 -89.6389 33 -89.6768 34 -89.6415 35 -89.7207
36 -89.7643 37 -89.9227 38 -89.6796 39 -89.9974 40 -89.6823
41 -90.0073 42 -90.3143 43 -76.6358 44 -76.6564 45 -76.7956
46 -76.7994 47 -76.5751 48 -76.4953 49 -76.7988 50 -76.7969
51 -76.3971 52 -76.6475 53 -76.7932 54 -76.7976 55 -76.5930
56 -76.5114 57 -76.7989 58 -76.7930 59 -39.8635 60 -40.1001
61 -40.1338 62 -39.7851 63 -40.8922 64 -40.1301 65 -40.1042
66 -40.2687 67 -39.8153 68 -40.1069 69 -40.1297 70 -39.7498
71 -40.1324 72 -40.0995 73 -37.4792 74 -68.0456 75 -80.6933
76 -80.7588 77 -80.4384 78 -80.5729 79 -79.5937 80 -79.3387
E-fermi : -0.6720 XC(G=0): -5.5640 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.2310 2.00000
2 -25.0213 2.00000
3 -24.5395 2.00000
4 -24.4498 2.00000
5 -23.5621 2.00000
6 -21.5365 2.00000
7 -21.4932 2.00000
8 -21.4343 2.00000
9 -21.0044 2.00000
10 -21.0043 2.00000
11 -21.0008 2.00000
12 -20.9986 2.00000
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14 -20.8809 2.00000
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16 -20.8055 2.00000
17 -20.7343 2.00000
18 -20.6935 2.00000
19 -20.5637 2.00000
20 -20.5514 2.00000
21 -20.5026 2.00000
22 -20.2778 2.00000
23 -15.8007 2.00000
24 -12.1871 2.00000
25 -11.5189 2.00000
26 -11.1967 2.00000
27 -11.1133 2.00000
28 -10.8136 2.00000
29 -10.7864 2.00000
30 -10.5617 2.00000
31 -10.4657 2.00000
32 -10.3814 2.00000
33 -10.2782 2.00000
34 -10.1747 2.00000
35 -10.1406 2.00000
36 -10.0643 2.00000
37 -10.0428 2.00000
38 -9.9364 2.00000
39 -9.8777 2.00000
40 -9.8632 2.00000
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42 -9.5275 2.00000
43 -9.4707 2.00000
44 -9.4536 2.00000
45 -9.3927 2.00000
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47 -9.1868 2.00000
48 -8.9820 2.00000
49 -8.9133 2.00000
50 -8.7134 2.00000
51 -8.6894 2.00000
52 -8.5405 2.00000
53 -8.5012 2.00000
54 -8.3308 2.00000
55 -8.1879 2.00000
56 -7.9829 2.00000
57 -7.9410 2.00000
58 -7.8202 2.00000
59 -7.6539 2.00000
60 -7.6236 2.00000
61 -7.5249 2.00000
62 -7.4605 2.00000
63 -7.4330 2.00000
64 -7.3817 2.00000
65 -7.0194 2.00000
66 -6.9576 2.00000
67 -6.9190 2.00000
68 -6.8869 2.00000
69 -6.8334 2.00000
70 -6.8021 2.00000
71 -6.7294 2.00000
72 -6.7047 2.00000
73 -6.6496 2.00000
74 -6.6238 2.00000
75 -6.5645 2.00000
76 -6.4894 2.00000
77 -6.3852 2.00000
78 -6.2185 2.00000
79 -6.1490 2.00000
80 -6.0715 2.00000
81 -5.9654 2.00000
82 -5.8103 2.00000
83 -5.7385 2.00000
84 -5.6662 2.00000
85 -5.6313 2.00000
86 -5.5795 2.00000
87 -5.5527 2.00000
88 -5.5306 2.00000
89 -5.4922 2.00000
90 -5.4273 2.00000
91 -5.3898 2.00000
92 -5.2348 2.00000
93 -5.2006 2.00000
94 -5.1025 2.00000
95 -5.0353 2.00000
96 -4.9062 2.00000
97 -4.8857 2.00000
98 -4.8433 2.00000
99 -4.8236 2.00000
100 -4.8200 2.00000
101 -4.7760 2.00000
102 -4.6522 2.00000
103 -4.6254 2.00000
104 -4.5959 2.00000
105 -4.5368 2.00000
106 -4.5275 2.00000
107 -4.4785 2.00000
108 -4.4634 2.00000
109 -4.4403 2.00000
110 -4.4312 2.00000
111 -4.3913 2.00000
112 -4.3735 2.00000
113 -4.3305 2.00000
114 -4.2774 2.00000
115 -4.2446 2.00000
116 -4.2195 2.00000
117 -4.1372 2.00000
118 -4.0410 2.00000
119 -3.9811 2.00000
120 -3.9689 2.00000
121 -3.9197 2.00000
122 -3.9128 2.00000
123 -3.8618 2.00000
124 -3.8535 2.00000
125 -3.6198 2.00000
126 -3.5932 2.00000
127 -3.5568 2.00000
128 -3.5335 2.00000
129 -3.4596 2.00000
130 -3.4465 2.00000
131 -3.3741 2.00000
132 -3.3445 2.00000
133 -3.3026 2.00000
134 -3.2870 2.00000
135 -3.2658 2.00000
136 -3.0205 2.00000
137 -2.9827 2.00000
138 -2.5374 2.00000
139 -2.4825 2.00000
140 -2.4608 2.00000
141 -2.3763 2.00000
142 -2.2813 2.00000
143 -2.1579 2.00000
144 -2.1562 2.00000
145 -2.1471 2.00000
146 -2.1385 2.00000
147 -2.1216 2.00000
148 -2.0725 2.00000
149 -2.0639 2.00000
150 -2.0429 2.00000
151 -1.9910 2.00000
152 -1.9590 2.00000
153 -1.8976 2.00000
154 -1.7886 2.00000
155 -1.7716 2.00000
156 -1.6737 2.00000
157 -1.6148 2.00000
158 -1.5796 2.00000
159 -1.4776 2.00000
160 -1.2705 2.00020
161 -1.0273 2.03071
162 -0.7964 1.85934
163 -0.6142 0.53294
164 -0.4839 -0.03564
165 0.4798 -0.00000
166 0.8078 -0.00000
167 0.8144 -0.00000
168 0.8775 -0.00000
169 0.8788 -0.00000
170 0.8829 -0.00000
171 1.0578 -0.00000
172 1.0845 -0.00000
173 1.1216 -0.00000
174 1.1678 -0.00000
175 1.2241 -0.00000
176 1.3828 -0.00000
177 1.4006 -0.00000
178 1.5457 -0.00000
179 1.7124 -0.00000
180 1.7654 -0.00000
181 1.8741 -0.00000
182 1.8789 -0.00000
183 2.2423 -0.00000
184 2.2487 -0.00000
185 2.3180 -0.00000
186 2.4003 -0.00000
187 2.4090 -0.00000
188 2.4475 -0.00000
189 2.5709 -0.00000
190 2.6119 -0.00000
191 2.6295 -0.00000
192 2.6555 -0.00000
193 2.6998 -0.00000
194 2.7158 -0.00000
195 2.7249 -0.00000
196 2.9833 -0.00000
197 2.9933 -0.00000
198 3.0630 -0.00000
199 3.1599 -0.00000
200 3.3358 -0.00000
201 3.3520 -0.00000
202 3.3609 -0.00000
203 3.3701 -0.00000
204 3.3887 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.2301 2.00000
2 -25.0207 2.00000
3 -24.5392 2.00000
4 -24.4492 2.00000
5 -23.5615 2.00000
6 -21.3791 2.00000
7 -21.3773 2.00000
8 -21.3460 2.00000
9 -21.3443 2.00000
10 -21.2659 2.00000
11 -21.2557 2.00000
12 -20.9925 2.00000
13 -20.8332 2.00000
14 -20.7361 2.00000
15 -20.6934 2.00000
16 -20.6848 2.00000
17 -20.6825 2.00000
18 -20.6447 2.00000
19 -20.6421 2.00000
20 -20.5526 2.00000
21 -20.4440 2.00000
22 -20.4285 2.00000
23 -15.8002 2.00000
24 -11.6614 2.00000
25 -11.6531 2.00000
26 -11.0612 2.00000
27 -11.0318 2.00000
28 -10.8379 2.00000
29 -10.7773 2.00000
30 -10.6589 2.00000
31 -10.6485 2.00000
32 -10.6014 2.00000
33 -10.5082 2.00000
34 -10.4214 2.00000
35 -10.3729 2.00000
36 -10.1898 2.00000
37 -10.1414 2.00000
38 -10.1333 2.00000
39 -10.0962 2.00000
40 -9.6231 2.00000
41 -9.5841 2.00000
42 -9.5552 2.00000
43 -9.4383 2.00000
44 -9.4272 2.00000
45 -9.3366 2.00000
46 -9.2791 2.00000
47 -9.2170 2.00000
48 -9.2141 2.00000
49 -9.1809 2.00000
50 -8.5565 2.00000
51 -8.5139 2.00000
52 -8.4925 2.00000
53 -8.2844 2.00000
54 -8.2757 2.00000
55 -8.2109 2.00000
56 -8.1098 2.00000
57 -7.9343 2.00000
58 -7.8501 2.00000
59 -7.6552 2.00000
60 -7.3763 2.00000
61 -7.3601 2.00000
62 -7.3234 2.00000
63 -7.2872 2.00000
64 -7.2003 2.00000
65 -7.1988 2.00000
66 -7.0132 2.00000
67 -6.8884 2.00000
68 -6.8113 2.00000
69 -6.7185 2.00000
70 -6.6762 2.00000
71 -6.5558 2.00000
72 -6.4841 2.00000
73 -6.4749 2.00000
74 -6.3154 2.00000
75 -6.2152 2.00000
76 -6.0043 2.00000
77 -5.8949 2.00000
78 -5.8665 2.00000
79 -5.8347 2.00000
80 -5.7862 2.00000
81 -5.7417 2.00000
82 -5.7112 2.00000
83 -5.6795 2.00000
84 -5.6465 2.00000
85 -5.5732 2.00000
86 -5.4692 2.00000
87 -5.4604 2.00000
88 -5.4133 2.00000
89 -5.2851 2.00000
90 -5.2693 2.00000
91 -5.2459 2.00000
92 -5.2010 2.00000
93 -5.1812 2.00000
94 -5.1426 2.00000
95 -5.1144 2.00000
96 -5.0284 2.00000
97 -4.9987 2.00000
98 -4.9287 2.00000
99 -4.8651 2.00000
100 -4.8441 2.00000
101 -4.8179 2.00000
102 -4.7989 2.00000
103 -4.7422 2.00000
104 -4.7254 2.00000
105 -4.7131 2.00000
106 -4.6513 2.00000
107 -4.5846 2.00000
108 -4.5412 2.00000
109 -4.4848 2.00000
110 -4.4235 2.00000
111 -4.4064 2.00000
112 -4.3733 2.00000
113 -4.3362 2.00000
114 -4.3277 2.00000
115 -4.2687 2.00000
116 -4.1966 2.00000
117 -4.1584 2.00000
118 -4.1264 2.00000
119 -4.0609 2.00000
120 -4.0396 2.00000
121 -3.9183 2.00000
122 -3.8991 2.00000
123 -3.8594 2.00000
124 -3.8067 2.00000
125 -3.7828 2.00000
126 -3.7419 2.00000
127 -3.7266 2.00000
128 -3.6574 2.00000
129 -3.6524 2.00000
130 -3.5244 2.00000
131 -3.5007 2.00000
132 -3.4511 2.00000
133 -3.2834 2.00000
134 -3.2418 2.00000
135 -3.1833 2.00000
136 -3.1616 2.00000
137 -3.0876 2.00000
138 -3.0799 2.00000
139 -2.9271 2.00000
140 -2.9115 2.00000
141 -2.9042 2.00000
142 -2.8599 2.00000
143 -2.7386 2.00000
144 -2.6971 2.00000
145 -2.5376 2.00000
146 -2.5063 2.00000
147 -2.4609 2.00000
148 -2.1571 2.00000
149 -2.1528 2.00000
150 -2.1369 2.00000
151 -2.0549 2.00000
152 -2.0422 2.00000
153 -2.0019 2.00000
154 -1.9816 2.00000
155 -1.8668 2.00000
156 -1.8601 2.00000
157 -1.7674 2.00000
158 -1.7416 2.00000
159 -1.7126 2.00000
160 -1.6784 2.00000
161 -1.6194 2.00000
162 -1.5273 2.00000
163 -1.5100 2.00000
164 -0.6131 0.52444
165 0.5524 -0.00000
166 0.5552 -0.00000
167 1.0217 -0.00000
168 1.0241 -0.00000
169 1.7249 -0.00000
170 1.7365 -0.00000
171 1.7852 -0.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
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Hartree 32388.76977-27071.29183 31421.03963 36.10267 -47.04331 -81.08256
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Total -1.9685072 -18.1543776 -17.8047662 -0.7523762 -1.8500973 -2.1075403
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VOLUME and BASIS-vectors are now :
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0.966E+01 -.482E+03 -.113E+02 -.101E+02 0.485E+03 0.114E+02 0.402E+00 -.931E+00 0.140E+00 -.660E-03 -.119E-01 0.136E-02
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0.511E+02 -.777E+03 -.329E+03 -.614E+02 0.795E+03 0.372E+03 0.103E+02 -.176E+02 -.430E+02 0.571E-03 -.101E-01 0.350E-02
0.212E+03 -.739E+03 0.410E+02 -.251E+03 0.751E+03 -.335E+02 0.388E+02 -.124E+02 -.760E+01 -.113E-02 -.111E-01 -.247E-03
0.167E+03 -.769E+03 -.190E+03 -.176E+03 0.779E+03 0.198E+03 0.829E+01 -.104E+02 -.883E+01 -.133E-01 0.311E-02 0.161E-01
-.198E+03 -.714E+03 0.232E+03 0.208E+03 0.715E+03 -.242E+03 -.954E+01 -.523E+00 0.101E+02 0.129E-01 -.628E-02 -.143E-01
-----------------------------------------------------------------------------------------------
-.847E+02 0.124E+02 0.500E+01 0.284E-13 -.296E-11 0.313E-12 0.847E+02 -.123E+02 -.505E+01 -.164E-02 -.120E+00 0.641E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.49839 7.77099 0.68582 0.001017 -0.005800 -0.005990
6.50111 9.75238 4.81824 -0.003486 0.002887 0.016150
0.74973 7.77057 2.09300 0.000954 -0.003431 0.003273
0.75293 9.69970 3.44668 -0.000995 0.007099 -0.011178
6.54834 13.70169 4.71894 0.021820 -0.164190 -0.123834
0.79162 13.60447 3.33791 -0.001544 -0.022698 0.017118
6.50489 11.60049 0.70865 0.004249 0.015537 -0.024509
6.47023 5.79945 4.79033 0.001549 0.001477 0.005589
0.75895 11.60402 2.09085 0.000409 -0.002076 0.020811
0.72299 5.78314 3.40499 0.004148 -0.002709 -0.006044
2.68414 16.63399 5.63475 -0.718460 0.283075 1.621399
6.49783 7.78637 6.11530 0.005019 0.000472 -0.001318
6.50712 9.70604 10.17552 -0.004058 0.004973 0.012696
0.75052 7.79219 7.51397 0.007234 0.000421 0.009415
0.75962 9.76824 8.80191 0.001241 -0.001125 -0.015864
6.51558 13.59282 10.29001 -0.016087 -0.036202 -0.055177
0.75746 13.69772 8.90646 -0.127450 -0.636588 0.513619
6.51323 11.75021 6.09668 -0.003301 -0.008281 -0.029414
6.47021 5.78071 10.21712 0.003562 -0.000263 0.004498
0.75938 11.75905 7.50580 -0.005495 0.005520 0.024409
0.72293 5.80144 8.83286 0.003993 0.003039 -0.011931
2.66516 7.77004 0.68621 0.003115 -0.002917 -0.003196
2.67202 9.74414 4.81411 -0.000833 0.001493 0.010902
4.58213 7.76914 2.09061 -0.003113 -0.000510 0.005232
4.58837 9.69892 3.44338 -0.004168 -0.000506 -0.012009
2.71716 13.65110 4.69942 -0.011105 -0.196357 -0.172653
4.63916 13.62025 3.33942 0.018272 -0.138531 -0.004418
2.67716 11.59765 0.71562 -0.004033 0.014592 -0.022829
2.63963 5.79603 4.78990 0.001904 -0.001035 0.001045
4.59650 11.61018 2.09733 0.001020 -0.002304 0.024380
4.55512 5.78117 3.40241 0.001264 0.004634 -0.001525
2.66629 7.78170 6.11560 0.001217 0.001068 -0.001591
2.67298 9.70571 10.17779 0.002762 0.005012 0.013456
4.58209 7.78922 7.51353 0.007052 0.001980 0.008213
4.59026 9.76064 8.80543 -0.001455 -0.001682 -0.013321
2.66971 13.58945 10.30194 -0.023107 -0.019557 -0.067388
4.57955 13.65785 8.92412 -0.000914 0.018319 0.053375
2.67798 11.73100 6.10380 0.004394 -0.010868 -0.014703
2.63793 5.78016 10.21787 0.000114 -0.001064 0.004067
4.59666 11.74461 7.50271 -0.002101 0.005223 0.029308
4.55387 5.80000 8.83346 0.006291 0.002744 -0.011074
4.61573 16.68620 8.02606 -0.179941 0.185752 -0.197847
2.72287 15.00085 5.63824 0.360141 0.265297 -0.042893
0.85697 14.93033 2.30016 0.001769 0.005730 0.012934
2.55517 4.49982 5.86782 0.002995 0.000949 -0.000275
0.63849 4.47494 2.34144 -0.001578 -0.003222 -0.002076
2.76532 14.91009 0.49911 0.014721 0.011112 0.029703
0.84380 15.09879 8.11429 1.603158 -0.705665 -0.193403
2.55421 4.47308 0.44545 0.001415 -0.000182 0.000008
0.64009 4.51176 7.74703 0.001112 -0.002645 0.000340
6.48758 15.07187 5.63171 -0.120136 0.105212 0.123103
4.70928 14.91505 2.27091 -0.020653 0.077148 0.053883
6.38668 4.50538 5.87072 0.001068 0.000085 -0.001090
4.47184 4.47245 2.33944 -0.001495 0.001032 0.001005
6.60562 14.92281 0.47933 0.001033 0.012891 0.027988
4.53677 15.05348 8.05076 0.005500 -0.015155 -0.026921
6.38759 4.47389 0.44514 0.000251 0.001999 0.000464
4.47078 4.51019 7.74807 0.000307 -0.004250 0.000088
0.09152 15.02523 1.64831 -0.006736 -0.001740 -0.006728
7.14736 4.42265 6.52313 0.001176 -0.001231 -0.001541
1.39692 4.38611 1.68923 0.002261 0.001071 0.000754
2.00310 15.02587 1.15236 0.002480 -0.005545 -0.014561
0.22156 15.78139 7.95369 -1.485462 1.373375 -0.208528
7.14506 4.38840 1.09928 0.002354 -0.001078 -0.002556
1.40140 4.42536 7.09605 0.000576 -0.001350 0.001575
7.21294 15.72581 5.65037 0.123593 0.109712 -0.055274
3.93006 15.02316 1.63693 -0.019273 -0.000063 -0.022876
3.31487 4.41683 6.52094 0.003993 -0.000606 -0.000842
5.22954 4.38531 1.68590 0.002190 0.000719 0.003402
5.84083 15.02369 1.13674 0.016871 0.006417 -0.029847
3.31312 4.38544 1.09742 0.000570 -0.000273 -0.000003
5.23184 4.42607 7.09633 0.001850 -0.001847 0.002584
3.49759 18.50032 6.95107 0.108978 -2.425701 -0.237020
3.59185 17.35751 6.86347 -0.091789 1.280132 0.226818
6.17232 17.04918 7.81634 0.101885 -0.031050 0.023177
2.87785 17.23865 4.20504 0.500467 0.176034 -1.061573
4.28521 17.24461 9.48513 0.010701 -0.003122 0.074182
1.11404 16.95467 5.89245 -0.340634 -0.049246 -0.030584
3.25511 20.08210 7.22167 0.020822 -0.046237 -0.015611
4.38028 19.73254 6.00678 0.202562 0.564666 -0.218951
-----------------------------------------------------------------------------------
total drift: -0.005137 -0.027415 -0.037878
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.9754225357 eV
energy without entropy= -443.9482047405 energy(sigma->0) = -443.96634994
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.707
2 0.724 0.925 0.061 1.709
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.928 0.168 1.800
6 0.709 0.928 0.151 1.788
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.148 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.148 1.772
11 0.631 0.965 0.495 2.092
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.925 0.057 1.707
15 0.723 0.923 0.060 1.707
16 0.711 0.926 0.151 1.788
17 0.703 0.934 0.185 1.822
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.772
20 0.726 0.918 0.055 1.700
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.925 0.057 1.707
25 0.723 0.932 0.062 1.718
26 0.704 0.923 0.170 1.797
27 0.710 0.927 0.152 1.789
28 0.725 0.941 0.059 1.725
29 0.706 0.915 0.148 1.770
30 0.726 0.938 0.059 1.723
31 0.706 0.917 0.148 1.771
32 0.725 0.927 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.926 0.057 1.708
35 0.723 0.924 0.060 1.708
36 0.711 0.926 0.152 1.788
37 0.704 0.915 0.168 1.787
38 0.725 0.922 0.056 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.920 0.056 1.700
41 0.706 0.916 0.148 1.770
42 0.628 0.953 0.484 2.064
43 1.237 2.974 0.005 4.217
44 1.247 2.935 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.936 0.009 4.192
48 1.236 2.996 0.010 4.242
49 1.247 2.932 0.009 4.188
50 1.247 2.932 0.009 4.188
51 1.243 2.948 0.010 4.202
52 1.246 2.938 0.009 4.194
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.188
55 1.247 2.933 0.009 4.190
56 1.235 2.976 0.005 4.216
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.158 0.007 0.001 0.165
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.147 0.006 0.000 0.153
67 0.137 0.006 0.000 0.143
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.119 0.003 0.000 0.122
74 0.959 2.221 0.007 3.186
75 1.472 3.755 0.005 5.232
76 1.474 3.762 0.006 5.242
77 1.474 3.751 0.006 5.231
78 1.471 3.759 0.005 5.235
79 1.502 3.560 0.003 5.066
80 1.504 3.555 0.003 5.062
--------------------------------------------------
tot 61.80 110.46 5.05 177.31
total amount of memory used by VASP MPI-rank0 810229. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9214. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 849.799
User time (sec): 847.723
System time (sec): 2.076
Elapsed time (sec): 849.843
Maximum memory used (kb): 1608192.
Average memory used (kb): N/A
Minor page faults: 198536
Major page faults: 0
Voluntary context switches: 9099