vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 22:09:48
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 = 2
MAGMOM = 0.008 0.001 0.005 0.001 2*-0.001 0.054 -0.009 0.001 0.01 0.001 0.005 0 0.001 -0.004 0 0.014 0.002 0.001 0 0.009 0.004 0.001 -0.03 -0.004 0.002 -0.011 0.042 0.01 0.006 2*0 0.001 -0.002 -0.011 0.02 -0.001 0.002 0 3*0.001 2*0 0.001 2*0 0.002 0 0.005 -0.001 0.01 0 -0.002 0 0.001 18*0
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 0.99 0.32 0.75
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 Cl 06Sep2000
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 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
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 = 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 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-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
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 Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.003 0.461 0.078- 3 2.34 12 2.38 22 2.41 18 2.47
2 0.992 0.542 0.431- 43 1.66 23 2.35 4 2.35 11 2.39
3 0.260 0.461 0.195- 10 2.33 1 2.34 4 2.37 20 2.38
4 0.245 0.541 0.309- 44 1.68 21 2.35 2 2.35 3 2.37
5 0.991 0.235 0.432- 49 1.73 25 2.29 6 2.29 16 2.33
6 0.241 0.235 0.317- 50 1.72 24 2.29 5 2.29 8 2.33
7 0.991 0.308 0.062- 8 2.34 27 2.34 18 2.37
8 0.241 0.308 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.991 0.385 0.436- 10 2.34 29 2.34 11 2.37 16 2.37
10 0.241 0.385 0.312- 3 2.33 9 2.34 28 2.34 8 2.37
11 0.995 0.463 0.554- 32 2.34 9 2.37 13 2.38 2 2.39
12 0.000 0.538 0.953- 45 1.69 14 2.32 33 2.35 1 2.38
13 0.244 0.463 0.687- 11 2.38 30 2.38 19 2.41 14 2.41
14 0.232 0.540 0.816- 41 1.69 12 2.32 31 2.35 13 2.41
15 0.241 0.235 0.817- 51 1.64 34 2.29 17 2.33
16 0.991 0.308 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.241 0.308 0.686- 15 2.33 16 2.34 19 2.37
18 0.991 0.385 0.936- 19 2.34 38 2.34 7 2.37 1 2.47
19 0.241 0.385 0.812- 18 2.34 37 2.34 17 2.37 13 2.41
20 0.500 0.464 0.056- 48 2.05 3 2.38 22 2.38 37 2.40 31 2.46
21 0.491 0.549 0.436- 42 1.71 23 2.34 4 2.35 30 2.40
22 0.738 0.463 0.197- 29 2.33 23 2.35 20 2.38 1 2.41
23 0.738 0.542 0.310- 46 1.69 21 2.34 2 2.35 22 2.35
24 0.491 0.235 0.432- 6 2.29 25 2.29
25 0.741 0.235 0.317- 52 1.70 24 2.29 5 2.29 27 2.33
26 0.491 0.308 0.062- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.741 0.308 0.186- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.491 0.385 0.436- 10 2.34 29 2.34 30 2.47
29 0.741 0.385 0.312- 22 2.33 9 2.34 28 2.34 27 2.37
30 0.491 0.468 0.554- 32 2.36 13 2.38 21 2.40 28 2.47
31 0.477 0.549 0.945- 47 1.68 14 2.35 33 2.38 20 2.46
32 0.744 0.462 0.677- 11 2.34 30 2.36 33 2.42 38 2.46
33 0.741 0.527 0.840- 48 1.75 12 2.35 31 2.38 32 2.42
34 0.491 0.235 0.932- 53 1.70 35 2.29 15 2.29 26 2.33
35 0.741 0.235 0.817- 54 1.67 34 2.29 36 2.33
36 0.741 0.308 0.686- 35 2.33 16 2.34 38 2.37
37 0.491 0.385 0.936- 19 2.34 38 2.34 26 2.37 20 2.40
38 0.741 0.385 0.812- 18 2.34 37 2.34 36 2.37 32 2.46
39 0.158 0.654 0.815- 41 1.72 56 2.13
40 0.495 0.670 0.490- 42 1.64 57 2.03 55 2.05 58 2.10
41 0.184 0.596 0.735- 14 1.69 39 1.72
42 0.493 0.606 0.518- 40 1.64 21 1.71
43 0.982 0.596 0.520- 59 0.99 2 1.66
44 0.246 0.590 0.206- 60 1.01 4 1.68
45 0.002 0.594 0.039- 61 1.01 12 1.69
46 0.754 0.591 0.204- 62 1.00 23 1.69
47 0.488 0.602 0.037- 63 1.01 31 1.68
48 0.699 0.471 0.930- 64 1.00 33 1.75 20 2.05
49 0.976 0.182 0.529- 67 0.97 5 1.73
50 0.236 0.181 0.220- 68 0.98 6 1.72
51 0.171 0.175 0.791- 69 0.99 15 1.64
52 0.770 0.181 0.228- 70 0.99 25 1.70
53 0.502 0.183 0.029- 71 0.99 34 1.70
54 0.810 0.179 0.752- 72 1.00 35 1.67
55 0.470 0.680 0.303- 40 2.05
56 0.888 0.666 0.778- 39 2.13
57 0.706 0.715 0.530- 40 2.03
58 0.304 0.698 0.612- 40 2.10
59 0.060 0.597 0.592- 43 0.99
60 0.143 0.594 0.148- 44 1.01
61 0.901 0.596 0.099- 45 1.01
62 0.651 0.597 0.150- 46 1.00
63 0.393 0.603 0.101- 47 1.01
64 0.806 0.449 0.946- 48 1.00
65 0.172 0.769 0.480- 74 1.01
66 0.231 0.751 0.341- 74 1.03
67 0.987 0.147 0.490- 49 0.97
68 0.118 0.172 0.194- 50 0.98
69 0.045 0.171 0.774- 51 0.99
70 0.687 0.177 0.159- 52 0.99
71 0.402 0.179 0.086- 53 0.99
72 0.847 0.181 0.664- 54 1.00
73 0.268 0.813 0.395- 74 1.01
74 0.266 0.773 0.415- 73 1.01 65 1.01 66 1.03
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 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
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 constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
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 overall 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)
0.003300910 0.460682000 0.078294090
0.991834780 0.542009950 0.431470630
0.260047780 0.461372130 0.194629710
0.244635740 0.540824060 0.308970160
0.991097160 0.235344690 0.431568230
0.241097160 0.235344690 0.316582830
0.991097160 0.308262050 0.062185370
0.241097160 0.308262050 0.185965690
0.991097160 0.384766180 0.435797820
0.241097160 0.384766180 0.312353240
0.995252660 0.463470150 0.554060730
0.000379890 0.537951960 0.953408390
0.243652260 0.463065730 0.686501230
0.232131320 0.540388690 0.815785480
0.241097160 0.235344690 0.816582830
0.991097160 0.308262050 0.562185370
0.241097160 0.308262050 0.685965690
0.991097160 0.384766180 0.935797820
0.241097160 0.384766180 0.812353240
0.500149190 0.464356470 0.055659550
0.491046730 0.548604430 0.436328970
0.737673310 0.462619720 0.197175000
0.738083740 0.542032100 0.310157410
0.491097160 0.235344690 0.431568230
0.741097160 0.235344690 0.316582830
0.491097160 0.308262050 0.062185370
0.741097160 0.308262050 0.185965690
0.491097160 0.384766180 0.435797820
0.741097160 0.384766180 0.312353240
0.491027300 0.468401790 0.553558870
0.476934610 0.548977150 0.945044870
0.743843490 0.462448180 0.676688970
0.740555180 0.527417560 0.840400470
0.491097160 0.235344690 0.931568230
0.741097160 0.235344690 0.816582830
0.741097160 0.308262050 0.685965690
0.491097160 0.384766180 0.935797820
0.741097160 0.384766180 0.812353240
0.157856170 0.653665610 0.814756370
0.494545350 0.669862750 0.489962110
0.183893380 0.595578310 0.734768090
0.493317000 0.606290060 0.517681720
0.982318850 0.595622770 0.519528990
0.245657720 0.590408110 0.205527640
0.002261080 0.593875480 0.039292630
0.753951620 0.590610960 0.203591230
0.488218770 0.602352960 0.036975670
0.698746360 0.471128600 0.929935070
0.975921240 0.181690540 0.529042540
0.236283370 0.181352300 0.219663700
0.170990270 0.175312860 0.790679310
0.770136240 0.180686870 0.228267300
0.501784560 0.182752320 0.028874460
0.809724970 0.179022110 0.752416000
0.470185240 0.679756300 0.302936060
0.887972850 0.665614840 0.778139850
0.706094300 0.714967920 0.529505890
0.304260230 0.698303290 0.612160150
0.059532160 0.597251800 0.592191180
0.143449090 0.594497090 0.147842050
0.900823430 0.596130160 0.098994450
0.650617070 0.597448920 0.149631420
0.392720450 0.602520770 0.101397900
0.805518650 0.449359270 0.946364900
0.172384550 0.768581110 0.480190400
0.230612600 0.750810550 0.340787480
0.986858040 0.147304600 0.489673150
0.118334010 0.171516660 0.193709650
0.044732820 0.170550140 0.774361480
0.687061210 0.176709760 0.159028790
0.401508930 0.179064250 0.086078910
0.846581280 0.180973750 0.663826300
0.268276020 0.812542870 0.395490710
0.266227080 0.773457840 0.415210700
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
----------------------------------------------------------------------------------------
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= 184
number of dos NEDOS = 301 number of ions NIONS = 74
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 = 40 14 4 15 1
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 = 2 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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 292.0000 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 = 0.14E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.42 191.80
Fermi-wavevector in a.u.,A,eV,Ry = 0.847691 1.601904 9.776884 0.718581
Thomas-Fermi vector in A = 1.963237
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
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 38
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)
0.00330091 0.46068200 0.07829409
0.99183478 0.54200995 0.43147063
0.26004778 0.46137213 0.19462971
0.24463574 0.54082406 0.30897016
0.99109716 0.23534469 0.43156823
0.24109716 0.23534469 0.31658283
0.99109716 0.30826205 0.06218537
0.24109716 0.30826205 0.18596569
0.99109716 0.38476618 0.43579782
0.24109716 0.38476618 0.31235324
0.99525266 0.46347015 0.55406073
0.00037989 0.53795196 0.95340839
0.24365226 0.46306573 0.68650123
0.23213132 0.54038869 0.81578548
0.24109716 0.23534469 0.81658283
0.99109716 0.30826205 0.56218537
0.24109716 0.30826205 0.68596569
0.99109716 0.38476618 0.93579782
0.24109716 0.38476618 0.81235324
0.50014919 0.46435647 0.05565955
0.49104673 0.54860443 0.43632897
0.73767331 0.46261972 0.19717500
0.73808374 0.54203210 0.31015741
0.49109716 0.23534469 0.43156823
0.74109716 0.23534469 0.31658283
0.49109716 0.30826205 0.06218537
0.74109716 0.30826205 0.18596569
0.49109716 0.38476618 0.43579782
0.74109716 0.38476618 0.31235324
0.49102730 0.46840179 0.55355887
0.47693461 0.54897715 0.94504487
0.74384349 0.46244818 0.67668897
0.74055518 0.52741756 0.84040047
0.49109716 0.23534469 0.93156823
0.74109716 0.23534469 0.81658283
0.74109716 0.30826205 0.68596569
0.49109716 0.38476618 0.93579782
0.74109716 0.38476618 0.81235324
0.15785617 0.65366561 0.81475637
0.49454535 0.66986275 0.48996211
0.18389338 0.59557831 0.73476809
0.49331700 0.60629006 0.51768172
0.98231885 0.59562277 0.51952899
0.24565772 0.59040811 0.20552764
0.00226108 0.59387548 0.03929263
0.75395162 0.59061096 0.20359123
0.48821877 0.60235296 0.03697567
0.69874636 0.47112860 0.92993507
0.97592124 0.18169054 0.52904254
0.23628337 0.18135230 0.21966370
0.17099027 0.17531286 0.79067931
0.77013624 0.18068687 0.22826730
0.50178456 0.18275232 0.02887446
0.80972497 0.17902211 0.75241600
0.47018524 0.67975630 0.30293606
0.88797285 0.66561484 0.77813985
0.70609430 0.71496792 0.52950589
0.30426023 0.69830329 0.61216015
0.05953216 0.59725180 0.59219118
0.14344909 0.59449709 0.14784205
0.90082343 0.59613016 0.09899445
0.65061707 0.59744892 0.14963142
0.39272045 0.60252077 0.10139790
0.80551865 0.44935927 0.94636490
0.17238455 0.76858111 0.48019040
0.23061260 0.75081055 0.34078748
0.98685804 0.14730460 0.48967315
0.11833401 0.17151666 0.19370965
0.04473282 0.17055014 0.77436148
0.68706121 0.17670976 0.15902879
0.40150893 0.17906425 0.08607891
0.84658128 0.18097375 0.66382630
0.26827602 0.81254287 0.39549071
0.26622708 0.77345784 0.41521070
position of ions in cartesian coordinates (Angst):
0.02529520 11.66732447 0.84849341
7.60052910 13.72705240 4.67595940
1.99277214 11.68480284 2.10925277
1.87466814 13.69701831 3.34838996
7.59487665 5.96038669 4.67701712
1.84755165 5.96038669 3.43089044
7.59487665 7.80710633 0.67391902
1.84755165 7.80710633 2.01535853
7.59487665 9.74466523 4.72285428
1.84755165 9.74466523 3.38505327
7.62672066 11.73793771 6.00450019
0.00291114 13.62427893 10.33233461
1.86713163 11.72769529 7.43979232
1.77884552 13.68599204 8.84087935
1.84755165 5.96038669 8.84952044
7.59487665 7.80710633 6.09254902
1.84755165 7.80710633 7.43398853
7.59487665 9.74466523 10.14148428
1.84755165 9.74466523 8.80368327
3.83269326 11.76038483 0.60319701
3.76294020 13.89406552 4.72861049
5.65286434 11.71639955 2.13683674
5.65600951 13.72761337 3.36125649
3.76332665 5.96038669 4.67701712
5.67910165 5.96038669 3.43089044
3.76332665 7.80710633 0.67391902
5.67910165 7.80710633 2.01535853
3.76332665 9.74466523 4.72285428
5.67910165 9.74466523 3.38505327
3.76279130 11.86283741 5.99906140
3.65479761 13.90350510 10.24169697
5.70014705 11.71205510 7.33345431
5.67494840 13.35748261 9.10763840
3.76332665 5.96038669 10.09564712
5.67910165 5.96038669 8.84952044
5.67910165 7.80710633 7.43398853
3.76332665 9.74466523 10.14148428
5.67910165 9.74466523 8.80368327
1.20966762 16.55486597 8.82972662
3.78975047 16.96507798 5.30984678
1.40919336 15.08373539 7.96287283
3.78033750 15.35502332 5.61025140
7.52760758 15.08486140 5.63027074
1.88249967 14.95279388 2.22735647
0.01732688 15.04060918 0.42582445
5.77760666 14.95793130 2.20637109
3.74126926 15.25531154 0.40071495
5.35456323 11.93189715 10.07794814
7.47858205 4.60153095 5.73337156
1.81066309 4.59296462 2.38055263
1.31031554 4.44000855 8.56879726
5.90163102 4.57611181 2.47379208
3.84522526 4.62842181 0.31292003
6.20500342 4.53394976 8.15412782
3.60307651 17.21564401 3.28299685
6.80462475 16.85749456 8.43290387
5.41087123 18.10742054 5.73839300
2.33157657 17.68536878 6.63413871
0.45620090 15.12611854 6.41772979
1.09926472 15.05635220 1.60220273
6.90310003 15.09771166 1.07282859
4.98574367 15.13111084 1.62159460
3.00945608 15.25956153 1.09887541
6.17276997 11.38056274 10.25600248
1.32100005 19.46523891 5.20394821
1.76720742 19.01517815 3.69320253
7.56239185 3.73066576 5.30671524
0.90680535 4.34386523 2.09928184
0.34279207 4.31938696 8.39195669
5.26501876 4.47538672 1.72343634
3.07680308 4.53501701 0.93285953
6.48743701 4.58337739 7.19405821
2.05582597 20.57862323 4.28603565
2.04012474 19.58874795 4.49974631
--------------------------------------------------------------------------------------------------------
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 1280632. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8306. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 454. kBytes
wavefun : 914477. 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 292.0000000 magnetization 0.1460000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2358
Maximum index for augmentation-charges 4216 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3072
total energy-change (2. order) : 0.1752913E+04 (-0.9892883E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33135.22290603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.17513517
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.00380513
eigenvalues EBANDS = -381.24096302
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1752.91292988 eV
energy without entropy = 1752.91673501 energy(sigma->0) = 1752.91419826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 3872
total energy-change (2. order) :-0.1867963E+04 (-0.1791675E+04)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33135.22290603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.17513517
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.00009737
eigenvalues EBANDS = -2249.20735291
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -115.04975226 eV
energy without entropy = -115.04965488 energy(sigma->0) = -115.04971980
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.2888234E+03 (-0.2849532E+03)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33135.22290603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.17513517
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03016755
eigenvalues EBANDS = -2538.00070106
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.87317059 eV
energy without entropy = -403.84300303 energy(sigma->0) = -403.86311474
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 3664
total energy-change (2. order) :-0.1368997E+02 (-0.1362358E+02)
number of electron 292.0000000 magnetization 0.1460000
augmentation part 292.0000000 magnetization 0.1460000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33135.22290603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.17513517
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03073485
eigenvalues EBANDS = -2551.69010669
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.56314352 eV
energy without entropy = -417.53240866 energy(sigma->0) = -417.55289857
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 3776
total energy-change (2. order) :-0.4723766E+00 (-0.4720929E+00)
number of electron 292.0000172 magnetization 0.1374033
augmentation part -1.4415761 magnetization 0.0833044
Broyden mixing:
rms(total) = 0.39816E+01 rms(broyden)= 0.39790E+01
rms(prec ) = 0.41354E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33135.22290603
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 152.17513517
PAW double counting = 9914.68938548 -9237.91854507
entropy T*S EENTRO = -0.03074238
eigenvalues EBANDS = -2552.16247574
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.03552009 eV
energy without entropy = -418.00477772 energy(sigma->0) = -418.02527263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3728
total energy-change (2. order) : 0.2727599E+02 (-0.1133161E+02)
number of electron 292.0000143 magnetization 0.1295166
augmentation part -3.0359071 magnetization 0.0707103
Broyden mixing:
rms(total) = 0.23801E+01 rms(broyden)= 0.23793E+01
rms(prec ) = 0.24066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0590
1.0590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33492.18407857
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 174.57546016
PAW double counting = 16034.28801652 -15364.05294134
entropy T*S EENTRO = -0.01605465
eigenvalues EBANDS = -2183.80455952
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.75952893 eV
energy without entropy = -390.74347427 energy(sigma->0) = -390.75417737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 3200
total energy-change (2. order) :-0.1460747E+00 (-0.1740321E+01)
number of electron 292.0000141 magnetization 0.1213618
augmentation part -3.6112690 magnetization 0.0598329
Broyden mixing:
rms(total) = 0.11036E+01 rms(broyden)= 0.11034E+01
rms(prec ) = 0.11278E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1769
1.1769 1.1769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33562.25370287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 179.63689237
PAW double counting = 23124.02990397 -22454.68712270
entropy T*S EENTRO = -0.02249425
eigenvalues EBANDS = -2118.04370864
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.90560365 eV
energy without entropy = -390.88310940 energy(sigma->0) = -390.89810556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3952
total energy-change (2. order) : 0.6040621E+00 (-0.2497694E+00)
number of electron 292.0000144 magnetization 0.1114414
augmentation part -3.3858528 magnetization 0.0413326
Broyden mixing:
rms(total) = 0.51567E+00 rms(broyden)= 0.51561E+00
rms(prec ) = 0.52886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4579
2.3210 1.0263 1.0263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33585.41448529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 181.12940330
PAW double counting = 25913.60891851 -25244.39427746
entropy T*S EENTRO = -0.02265038
eigenvalues EBANDS = -2095.64307872
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.30154156 eV
energy without entropy = -390.27889117 energy(sigma->0) = -390.29399143
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) : 0.8034958E-01 (-0.1028114E+00)
number of electron 292.0000144 magnetization 0.1059875
augmentation part -3.3183158 magnetization 0.0614707
Broyden mixing:
rms(total) = 0.15451E+00 rms(broyden)= 0.15448E+00
rms(prec ) = 0.18691E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3342
2.5009 1.0365 1.0365 0.7630
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33641.91745573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.96515813
PAW double counting = 28320.96044917 -27652.37077471
entropy T*S EENTRO = -0.02802318
eigenvalues EBANDS = -2042.26517413
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.22119197 eV
energy without entropy = -390.19316879 energy(sigma->0) = -390.21185091
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 3512
total energy-change (2. order) : 0.2005655E-01 (-0.7978108E-01)
number of electron 292.0000144 magnetization 0.1027477
augmentation part -3.3475949 magnetization 0.0277735
Broyden mixing:
rms(total) = 0.97873E-01 rms(broyden)= 0.97851E-01
rms(prec ) = 0.12189E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2218
2.5333 1.0464 1.0464 1.0030 0.4800
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33661.44050269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.58812984
PAW double counting = 28686.28893415 -28017.74658750
entropy T*S EENTRO = -0.01826223
eigenvalues EBANDS = -2023.30747546
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.20113542 eV
energy without entropy = -390.18287319 energy(sigma->0) = -390.19504801
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) : 0.2112456E-01 (-0.1375261E-01)
number of electron 292.0000144 magnetization 0.0979306
augmentation part -3.3596527 magnetization 0.0355142
Broyden mixing:
rms(total) = 0.50697E-01 rms(broyden)= 0.50684E-01
rms(prec ) = 0.56431E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2187
2.5577 1.3190 0.9929 0.9929 1.0035 0.4463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33665.02559632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.74823240
PAW double counting = 28732.81292780 -28064.22720800
entropy T*S EENTRO = -0.02468369
eigenvalues EBANDS = -2019.89831152
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18001086 eV
energy without entropy = -390.15532717 energy(sigma->0) = -390.17178296
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3408
total energy-change (2. order) : 0.9114654E-03 (-0.3235454E-02)
number of electron 292.0000144 magnetization 0.0933411
augmentation part -3.3582543 magnetization 0.0359597
Broyden mixing:
rms(total) = 0.31726E-01 rms(broyden)= 0.31713E-01
rms(prec ) = 0.36139E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2055
2.5652 1.7339 0.9430 0.9430 0.9116 0.9116 0.4299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33670.90731260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.75636413
PAW double counting = 28693.21051101 -28024.54726218
entropy T*S EENTRO = -0.02611679
eigenvalues EBANDS = -2014.09991145
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.17909939 eV
energy without entropy = -390.15298260 energy(sigma->0) = -390.17039380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3496
total energy-change (2. order) : 0.3556892E-03 (-0.8037296E-03)
number of electron 292.0000144 magnetization 0.0883392
augmentation part -3.3528462 magnetization 0.0338415
Broyden mixing:
rms(total) = 0.17153E-01 rms(broyden)= 0.17148E-01
rms(prec ) = 0.21585E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2227
2.5702 2.1242 0.9736 0.9736 1.0168 1.0168 0.6716 0.4344
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33675.78501574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.80846967
PAW double counting = 28658.44023060 -27989.74233072
entropy T*S EENTRO = -0.02454775
eigenvalues EBANDS = -2009.31017825
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.17874370 eV
energy without entropy = -390.15419595 energy(sigma->0) = -390.17056112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) :-0.1454621E-03 (-0.4111358E-03)
number of electron 292.0000144 magnetization 0.0831945
augmentation part -3.3518120 magnetization 0.0359917
Broyden mixing:
rms(total) = 0.97460E-02 rms(broyden)= 0.97391E-02
rms(prec ) = 0.14030E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
2.5126 2.5126 0.9071 0.9071 1.0074 1.0074 0.9936 0.4350 0.6661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33680.53652027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.86471640
PAW double counting = 28638.25382383 -27969.53659512
entropy T*S EENTRO = -0.02486947
eigenvalues EBANDS = -2004.63407301
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.17888916 eV
energy without entropy = -390.15401969 energy(sigma->0) = -390.17059934
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3720
total energy-change (2. order) :-0.4070429E-03 (-0.1243878E-03)
number of electron 292.0000144 magnetization 0.0769248
augmentation part -3.3509251 magnetization 0.0384402
Broyden mixing:
rms(total) = 0.66572E-02 rms(broyden)= 0.66557E-02
rms(prec ) = 0.10439E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2132
2.5446 2.5446 1.1785 0.8865 0.8865 1.0254 1.0254 0.9485 0.4355 0.6565
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33684.19734842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.89163958
PAW double counting = 28619.03608052 -27950.30633364
entropy T*S EENTRO = -0.02460611
eigenvalues EBANDS = -2001.01335661
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.17929621 eV
energy without entropy = -390.15469009 energy(sigma->0) = -390.17109417
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) :-0.6771429E-03 (-0.1080702E-03)
number of electron 292.0000144 magnetization 0.0674155
augmentation part -3.3503440 magnetization 0.0420866
Broyden mixing:
rms(total) = 0.56350E-02 rms(broyden)= 0.56339E-02
rms(prec ) = 0.84818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
2.5688 2.5688 1.2459 0.9108 0.9108 1.0196 1.0196 0.8138 0.8138 0.4352
0.5874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33687.53584909
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.92800802
PAW double counting = 28617.27711003 -27948.54835457
entropy T*S EENTRO = -0.02418218
eigenvalues EBANDS = -1997.71133405
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.17997335 eV
energy without entropy = -390.15579117 energy(sigma->0) = -390.17191262
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3304
total energy-change (2. order) :-0.1080598E-02 (-0.1675188E-03)
number of electron 292.0000144 magnetization 0.0582632
augmentation part -3.3507997 magnetization 0.0558795
Broyden mixing:
rms(total) = 0.59600E-02 rms(broyden)= 0.59592E-02
rms(prec ) = 0.75775E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0892
2.5676 2.5676 1.1999 1.0228 1.0228 0.9110 0.9110 0.9195 0.7141 0.4252
0.4165 0.3927
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33691.20481499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.96049500
PAW double counting = 28618.22447041 -27949.49589190
entropy T*S EENTRO = -0.02372500
eigenvalues EBANDS = -1994.07621596
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18105395 eV
energy without entropy = -390.15732895 energy(sigma->0) = -390.17314562
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3480
total energy-change (2. order) :-0.9546336E-03 (-0.1419054E-03)
number of electron 292.0000144 magnetization 0.0540572
augmentation part -3.3508784 magnetization 0.0741651
Broyden mixing:
rms(total) = 0.63620E-02 rms(broyden)= 0.63614E-02
rms(prec ) = 0.72888E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2791
2.3391 2.6019 2.6019 1.3205 1.3205 1.0082 1.0082 0.8536 0.8536 0.8238
0.8238 0.4351 0.6385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33693.46359841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97441935
PAW double counting = 28617.96975586 -27949.24174855
entropy T*S EENTRO = -0.02296272
eigenvalues EBANDS = -1991.83250259
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18200858 eV
energy without entropy = -390.15904586 energy(sigma->0) = -390.17435434
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3576
total energy-change (2. order) :-0.3021287E-03 (-0.3144851E-04)
number of electron 292.0000144 magnetization 0.0544144
augmentation part -3.3506070 magnetization 0.0848883
Broyden mixing:
rms(total) = 0.65357E-02 rms(broyden)= 0.65354E-02
rms(prec ) = 0.73115E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2985
3.2950 2.5941 2.5941 1.4114 1.4114 1.0049 1.0049 0.8307 0.8307 0.8213
0.8213 0.6594 0.4352 0.4644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33693.97099499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97765170
PAW double counting = 28618.63244087 -27949.90475386
entropy T*S EENTRO = -0.02263611
eigenvalues EBANDS = -1991.32864680
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18231071 eV
energy without entropy = -390.15967460 energy(sigma->0) = -390.17476534
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) : 0.1489058E-04 (-0.1119562E-05)
number of electron 292.0000144 magnetization 0.0566213
augmentation part -3.3505981 magnetization 0.0862459
Broyden mixing:
rms(total) = 0.64922E-02 rms(broyden)= 0.64922E-02
rms(prec ) = 0.72760E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2834
3.9311 2.6078 2.6078 1.4871 1.4871 1.0106 1.0106 0.8305 0.8305 0.8093
0.8093 0.4352 0.5978 0.5626 0.2327
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33693.95042168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97737972
PAW double counting = 28618.44514290 -27949.71747083
entropy T*S EENTRO = -0.02265900
eigenvalues EBANDS = -1991.34889541
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18229582 eV
energy without entropy = -390.15963682 energy(sigma->0) = -390.17474282
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2552
total energy-change (2. order) : 0.6978910E-04 (-0.5837754E-05)
number of electron 292.0000144 magnetization 0.0844352
augmentation part -3.3505935 magnetization 0.1081742
Broyden mixing:
rms(total) = 0.65612E-02 rms(broyden)= 0.65612E-02
rms(prec ) = 0.73422E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5766
7.0935 3.0304 3.0304 2.2070 1.1917 1.1917 1.0388 1.0388 0.8625 0.8625
0.8920 0.6571 0.6464 0.6464 0.4351 0.4011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33693.96579158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.97621658
PAW double counting = 28616.83126922 -27948.10360366
entropy T*S EENTRO = -0.02280414
eigenvalues EBANDS = -1991.33214093
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18222603 eV
energy without entropy = -390.15942190 energy(sigma->0) = -390.17462465
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) : 0.7911388E-03 (-0.8006133E-03)
number of electron 292.0000144 magnetization 0.0931872
augmentation part -3.3510856 magnetization 0.0395331
Broyden mixing:
rms(total) = 0.95935E-02 rms(broyden)= 0.95916E-02
rms(prec ) = 0.10269E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5639
7.6281 3.4984 2.7100 2.3188 1.1697 1.1697 1.0312 1.0312 0.8311 0.8311
0.9080 0.7354 0.6241 0.6241 0.6101 0.4358 0.4287
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33694.49433631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98075677
PAW double counting = 28607.83337364 -27939.10744209
entropy T*S EENTRO = -0.02427261
eigenvalues EBANDS = -1990.80414277
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18143489 eV
energy without entropy = -390.15716228 energy(sigma->0) = -390.17334402
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) : 0.1795338E-03 (-0.1036109E-03)
number of electron 292.0000144 magnetization 0.0917725
augmentation part -3.3513927 magnetization 0.0107186
Broyden mixing:
rms(total) = 0.10256E-01 rms(broyden)= 0.10255E-01
rms(prec ) = 0.10883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4899
7.3565 3.5407 2.6757 2.2815 1.0855 1.0855 1.0058 1.0058 0.9429 0.8007
0.8007 0.7292 0.7292 0.7257 0.6119 0.6119 0.4351 0.3949
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33694.69046897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98745627
PAW double counting = 28610.07259645 -27941.34646677
entropy T*S EENTRO = -0.02447063
eigenvalues EBANDS = -1990.61453019
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18125536 eV
energy without entropy = -390.15678473 energy(sigma->0) = -390.17309848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.2066658E-03 (-0.3110495E-04)
number of electron 292.0000144 magnetization 0.0954544
augmentation part -3.3513217 magnetization 0.0137117
Broyden mixing:
rms(total) = 0.63078E-02 rms(broyden)= 0.63071E-02
rms(prec ) = 0.69801E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4698
7.1858 3.6062 2.6132 2.2199 1.1753 1.1753 1.0713 0.9890 0.9890 0.9368
0.9368 0.8609 0.8609 0.6862 0.6862 0.6463 0.4351 0.4261 0.4261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33695.02886340
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98924524
PAW double counting = 28612.86910906 -27944.14204244
entropy T*S EENTRO = -0.02422635
eigenvalues EBANDS = -1990.27931260
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18146202 eV
energy without entropy = -390.15723567 energy(sigma->0) = -390.17338657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3368
total energy-change (2. order) :-0.3533304E-03 (-0.2566953E-04)
number of electron 292.0000144 magnetization 0.1018934
augmentation part -3.3505096 magnetization 0.0051918
Broyden mixing:
rms(total) = 0.37263E-02 rms(broyden)= 0.37250E-02
rms(prec ) = 0.45260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4620
7.1862 3.7037 2.5644 2.2670 1.3757 1.3757 1.0604 1.0618 1.0618 1.0066
1.0066 0.8503 0.8503 0.5968 0.5968 0.6394 0.5948 0.5948 0.4352 0.4107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33695.68129310
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99070582
PAW double counting = 28615.37050748 -27946.64217701
entropy T*S EENTRO = -0.02415605
eigenvalues EBANDS = -1989.63003098
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18181536 eV
energy without entropy = -390.15765931 energy(sigma->0) = -390.17376334
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3376
total energy-change (2. order) :-0.7111311E-03 (-0.2632797E-04)
number of electron 292.0000144 magnetization 0.1083511
augmentation part -3.3500535 magnetization -0.0106187
Broyden mixing:
rms(total) = 0.31805E-02 rms(broyden)= 0.31795E-02
rms(prec ) = 0.36842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4888
7.1197 3.9497 2.5925 2.3432 1.6067 1.6067 1.2197 1.2197 1.0355 1.0355
1.0100 0.8590 0.8590 0.7291 0.7291 0.6830 0.6830 0.6480 0.4352 0.4873
0.4126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33697.01754499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99409487
PAW double counting = 28620.18591138 -27951.45756672
entropy T*S EENTRO = -0.02389105
eigenvalues EBANDS = -1988.29815847
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18252649 eV
energy without entropy = -390.15863544 energy(sigma->0) = -390.17456280
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3288
total energy-change (2. order) :-0.6977634E-03 (-0.4853811E-04)
number of electron 292.0000144 magnetization 0.1135479
augmentation part -3.3499725 magnetization -0.0236580
Broyden mixing:
rms(total) = 0.38393E-02 rms(broyden)= 0.38386E-02
rms(prec ) = 0.40655E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
7.0713 4.1058 2.7517 2.2808 1.6758 1.6758 1.2605 1.2605 0.8638 0.8638
1.0539 0.9891 0.9891 0.9782 0.9782 0.6533 0.6533 0.6540 0.5349 0.5349
0.4352 0.4115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33698.30891051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99389640
PAW double counting = 28623.20151726 -27954.47314703
entropy T*S EENTRO = -0.02344251
eigenvalues EBANDS = -1987.00776634
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18322425 eV
energy without entropy = -390.15978174 energy(sigma->0) = -390.17541008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.1845733E-03 (-0.1079635E-04)
number of electron 292.0000144 magnetization 0.1142544
augmentation part -3.3500482 magnetization -0.0330291
Broyden mixing:
rms(total) = 0.35789E-02 rms(broyden)= 0.35785E-02
rms(prec ) = 0.37450E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4877
6.9603 4.1861 2.6666 1.5565 2.2875 1.5723 1.5723 1.4504 1.4504 1.0575
1.0100 1.0100 0.8580 0.8580 0.8762 0.8762 0.6828 0.6828 0.6486 0.5897
0.4352 0.5175 0.4114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33698.59085567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99218797
PAW double counting = 28622.55173827 -27953.82328077
entropy T*S EENTRO = -0.02330340
eigenvalues EBANDS = -1986.72452370
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18340882 eV
energy without entropy = -390.16010543 energy(sigma->0) = -390.17564102
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1593414E-04 (-0.7532529E-06)
number of electron 292.0000144 magnetization 0.1161401
augmentation part -3.3501261 magnetization -0.0324465
Broyden mixing:
rms(total) = 0.34254E-02 rms(broyden)= 0.34254E-02
rms(prec ) = 0.35932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4340
7.0047 4.2030 2.6707 2.3046 1.6063 1.6063 1.4774 1.4774 0.7872 0.7872
1.0132 1.0132 0.8636 0.8636 0.9878 0.8721 0.8721 0.6976 0.6976 0.6433
0.6066 0.4352 0.5145 0.4113
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33698.59709529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99201947
PAW double counting = 28622.46699292 -27953.73852934
entropy T*S EENTRO = -0.02328874
eigenvalues EBANDS = -1986.71815226
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18342476 eV
energy without entropy = -390.16013602 energy(sigma->0) = -390.17566184
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.4393804E-04 (-0.6320882E-06)
number of electron 292.0000144 magnetization 0.1193023
augmentation part -3.3501363 magnetization -0.0323402
Broyden mixing:
rms(total) = 0.32980E-02 rms(broyden)= 0.32980E-02
rms(prec ) = 0.34503E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4161
7.0362 4.1822 2.6892 2.2998 1.6656 1.6656 1.1478 1.1478 1.4481 1.4481
1.0145 1.0145 0.8655 0.8655 0.9656 0.8756 0.8756 0.6982 0.6982 0.6454
0.6023 0.4352 0.5157 0.4113 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33698.63217073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99182350
PAW double counting = 28622.18237090 -27953.45385920
entropy T*S EENTRO = -0.02325555
eigenvalues EBANDS = -1986.68300609
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18346870 eV
energy without entropy = -390.16021314 energy(sigma->0) = -390.17571685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.8304285E-04 (-0.2784787E-05)
number of electron 292.0000144 magnetization 0.1162096
augmentation part -3.3501395 magnetization -0.0402158
Broyden mixing:
rms(total) = 0.31605E-02 rms(broyden)= 0.31604E-02
rms(prec ) = 0.32935E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6096
6.6479 6.6479 4.6716 2.8226 2.3707 1.4974 1.4974 1.4727 1.4727 0.8298
0.8298 0.8776 0.8776 0.9910 0.9910 0.9707 0.9707 0.8748 0.6824 0.6824
0.6570 0.5949 0.5687 0.4352 0.5037 0.4112
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33698.67050361
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99160489
PAW double counting = 28621.91243113 -27953.18378390
entropy T*S EENTRO = -0.02316505
eigenvalues EBANDS = -1986.64476368
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18355174 eV
energy without entropy = -390.16038669 energy(sigma->0) = -390.17583005
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) : 0.8674949E-04 (-0.3190432E-05)
number of electron 292.0000144 magnetization 0.1176008
augmentation part -3.3501511 magnetization -0.0343988
Broyden mixing:
rms(total) = 0.31871E-02 rms(broyden)= 0.31871E-02
rms(prec ) = 0.33318E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5447
6.5677 6.5677 4.6645 2.8226 2.3707 1.4986 1.4986 1.4701 1.4701 0.8240
0.8240 0.8775 0.8775 0.9908 0.9908 0.9704 0.9704 0.8765 0.6825 0.6825
0.6566 0.5973 0.5673 0.4352 0.5042 0.4112 0.0379
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33698.64905122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99148645
PAW double counting = 28621.86976820 -27953.14115674
entropy T*S EENTRO = -0.02327528
eigenvalues EBANDS = -1986.66586488
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18346499 eV
energy without entropy = -390.16018971 energy(sigma->0) = -390.17570656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.3204613E-04 (-0.6589399E-06)
number of electron 292.0000144 magnetization 0.1341108
augmentation part -3.3501488 magnetization -0.0196078
Broyden mixing:
rms(total) = 0.31900E-02 rms(broyden)= 0.31900E-02
rms(prec ) = 0.33328E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6467
7.0196 5.3689 5.3689 4.0902 2.6253 2.3964 1.4713 1.4713 1.4558 1.4558
0.8491 0.8491 0.8839 0.8839 1.0090 1.0090 0.9667 0.9018 0.9018 0.6852
0.6852 0.6377 0.6377 0.6341 0.4352 0.4112 0.5016 0.5016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33698.65324380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99164743
PAW double counting = 28621.90467562 -27953.17612960
entropy T*S EENTRO = -0.02322103
eigenvalues EBANDS = -1986.66185414
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18349703 eV
energy without entropy = -390.16027601 energy(sigma->0) = -390.17575669
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3128
total energy-change (2. order) :-0.2830197E-03 (-0.7364605E-04)
number of electron 292.0000144 magnetization 0.1201852
augmentation part -3.3500782 magnetization -0.0507404
Broyden mixing:
rms(total) = 0.36109E-02 rms(broyden)= 0.36105E-02
rms(prec ) = 0.37212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5488
7.0040 4.5834 4.5834 4.2103 2.6563 2.3831 1.4774 1.4774 1.4615 1.4615
0.8421 0.8421 0.8832 0.8832 1.0069 1.0069 0.9530 0.9115 0.9115 0.2273
0.6857 0.6857 0.6492 0.6492 0.6264 0.4352 0.4112 0.5035 0.5035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33698.69335895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99279559
PAW double counting = 28622.05602352 -27953.32768666
entropy T*S EENTRO = -0.02264798
eigenvalues EBANDS = -1986.62353406
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18378005 eV
energy without entropy = -390.16113207 energy(sigma->0) = -390.17623073
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3088
total energy-change (2. order) : 0.1825918E-03 (-0.3905724E-04)
number of electron 292.0000144 magnetization 0.1140923
augmentation part -3.3501136 magnetization -0.0410838
Broyden mixing:
rms(total) = 0.35171E-02 rms(broyden)= 0.35169E-02
rms(prec ) = 0.36357E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6125
7.0245 5.8273 5.8273 4.1988 2.6749 2.3896 1.4635 1.4635 1.4698 1.4698
0.8515 0.8515 1.0009 1.0009 0.8831 0.8831 0.9237 0.9237 0.9329 0.5705
0.5705 0.6844 0.6844 0.6574 0.6574 0.6239 0.4352 0.4112 0.5093 0.5093
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33698.69514594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99196706
PAW double counting = 28622.07687457 -27953.34832249
entropy T*S EENTRO = -0.02310617
eigenvalues EBANDS = -1986.62049297
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18359746 eV
energy without entropy = -390.16049129 energy(sigma->0) = -390.17589541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) : 0.5037325E-04 (-0.7774095E-05)
number of electron 292.0000144 magnetization 0.0615902
augmentation part -3.3501399 magnetization -0.0870725
Broyden mixing:
rms(total) = 0.33031E-02 rms(broyden)= 0.33030E-02
rms(prec ) = 0.34259E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8898
15.8088 7.1463 5.1368 2.8268 2.5476 2.5476 2.3982 1.4399 1.4399 1.3556
1.3556 0.8505 0.8505 1.0464 1.0464 0.9888 0.9888 0.8850 0.8850 0.8547
0.6873 0.6873 0.7119 0.6390 0.6390 0.4352 0.5297 0.5160 0.4112 0.4642
0.4642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33698.70050289
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99177048
PAW double counting = 28622.08225771 -27953.35365781
entropy T*S EENTRO = -0.02327997
eigenvalues EBANDS = -1986.61476308
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18354709 eV
energy without entropy = -390.16026712 energy(sigma->0) = -390.17578710
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) : 0.4392690E-03 (-0.4688337E-03)
number of electron 292.0000144 magnetization 0.0085736
augmentation part -3.3503705 magnetization -0.0790637
Broyden mixing:
rms(total) = 0.26040E-02 rms(broyden)= 0.25986E-02
rms(prec ) = 0.27522E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1850
25.2878 7.1183 5.9170 2.8968 2.5032 2.5032 2.3886 1.4367 1.4367 1.7380
1.1418 1.1418 0.8406 0.8406 1.0261 1.0261 1.0884 0.8641 0.8641 0.7439
0.7439 0.7740 0.7740 0.6882 0.6882 0.6171 0.6171 0.4352 0.4112 0.5099
0.4898 0.3683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33698.75479573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99060689
PAW double counting = 28622.87056931 -27954.14208333
entropy T*S EENTRO = -0.02452608
eigenvalues EBANDS = -1986.55750735
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18310782 eV
energy without entropy = -390.15858174 energy(sigma->0) = -390.17493246
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3360
total energy-change (2. order) : 0.1312844E-03 (-0.5769920E-03)
number of electron 292.0000144 magnetization -0.0219713
augmentation part -3.3506761 magnetization -0.0495908
Broyden mixing:
rms(total) = 0.31373E-02 rms(broyden)= 0.31303E-02
rms(prec ) = 0.33108E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2694
28.4838 7.1162 6.3163 3.0179 3.0179 2.4942 2.0163 2.0163 1.4407 1.4407
1.1367 1.1367 0.8605 0.8605 1.0113 1.0113 0.9208 0.9208 0.8360 0.8360
0.9221 0.8047 0.8047 0.6907 0.6907 0.6385 0.6121 0.6121 0.5095 0.4352
0.4575 0.4104 0.4104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33698.87215523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.99054532
PAW double counting = 28624.15099947 -27955.42270609
entropy T*S EENTRO = -0.02530201
eigenvalues EBANDS = -1986.43898648
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18297654 eV
energy without entropy = -390.15767453 energy(sigma->0) = -390.17454253
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3464
total energy-change (2. order) :-0.1952844E-03 (-0.2688888E-03)
number of electron 292.0000144 magnetization -0.0158184
augmentation part -3.3505483 magnetization -0.0068682
Broyden mixing:
rms(total) = 0.24873E-02 rms(broyden)= 0.24826E-02
rms(prec ) = 0.26273E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1985
26.0279 7.1230 6.2156 3.2053 3.2053 2.7978 2.3343 2.3343 1.4371 1.4371
1.0754 1.0754 1.1416 1.1416 1.0725 1.0725 0.8478 0.8478 0.9734 0.8470
0.8470 0.7777 0.7777 0.6930 0.6930 0.6646 0.6646 0.6147 0.5704 0.4352
0.5128 0.4723 0.4110 0.4032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33699.04389694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98979096
PAW double counting = 28623.97197525 -27955.24312414
entropy T*S EENTRO = -0.02552283
eigenvalues EBANDS = -1986.26702261
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18317182 eV
energy without entropy = -390.15764899 energy(sigma->0) = -390.17466421
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3344
total energy-change (2. order) :-0.3052713E-03 (-0.1470199E-04)
number of electron 292.0000144 magnetization -0.0360417
augmentation part -3.3501523 magnetization -0.0286538
Broyden mixing:
rms(total) = 0.19349E-02 rms(broyden)= 0.19338E-02
rms(prec ) = 0.20234E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2388
27.8534 7.1187 6.4988 3.9622 3.0935 2.9053 2.1150 2.1150 1.4420 1.4420
1.2223 1.2223 1.2516 1.2516 1.0559 1.0559 0.8433 0.8433 0.8510 0.8510
0.9632 0.7574 0.7574 0.6969 0.6969 0.7331 0.7331 0.6290 0.5841 0.5841
0.5097 0.4352 0.4656 0.4108 0.4073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33699.22817464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98886116
PAW double counting = 28622.38467009 -27953.65592946
entropy T*S EENTRO = -0.02556385
eigenvalues EBANDS = -1986.08196888
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18347709 eV
energy without entropy = -390.15791324 energy(sigma->0) = -390.17495581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3264
total energy-change (2. order) :-0.8522100E-04 (-0.1526405E-03)
number of electron 292.0000144 magnetization -0.0397033
augmentation part -3.3503337 magnetization -0.0082470
Broyden mixing:
rms(total) = 0.10287E-02 rms(broyden)= 0.10257E-02
rms(prec ) = 0.10777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2636
29.2557 7.1163 7.0077 4.3739 2.8463 2.8463 2.1789 1.7366 1.7366 1.4379
1.4379 1.6656 1.1313 1.1313 1.0573 1.0573 0.8453 0.8453 0.8619 0.8619
0.9251 0.8169 0.8169 0.6902 0.6902 0.7341 0.7341 0.6801 0.6093 0.5658
0.5658 0.4352 0.5111 0.4689 0.4110 0.4029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33699.34264115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98855257
PAW double counting = 28621.58693450 -27952.85829437
entropy T*S EENTRO = -0.02550082
eigenvalues EBANDS = -1985.96724154
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18356231 eV
energy without entropy = -390.15806150 energy(sigma->0) = -390.17506204
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3440
total energy-change (2. order) :-0.1019218E-03 (-0.3227982E-04)
number of electron 292.0000144 magnetization -0.0233948
augmentation part -3.3505388 magnetization 0.0137806
Broyden mixing:
rms(total) = 0.13263E-02 rms(broyden)= 0.13253E-02
rms(prec ) = 0.13746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.2069
27.8376 7.1178 6.7663 4.4389 3.3330 3.3330 2.3579 1.7539 1.7539 1.4391
1.4391 1.6046 1.1139 1.1139 0.8444 0.8444 1.0248 1.0248 0.8540 0.8540
0.9786 0.8476 0.8476 0.7413 0.7413 0.6795 0.6795 0.6209 0.6209 0.6240
0.5984 0.5984 0.4352 0.5096 0.4715 0.4110 0.4025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33699.41842121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98753856
PAW double counting = 28621.03402632 -27952.30521318
entropy T*S EENTRO = -0.02547714
eigenvalues EBANDS = -1985.89074607
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18366423 eV
energy without entropy = -390.15818709 energy(sigma->0) = -390.17517185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3152
total energy-change (2. order) :-0.7122266E-04 (-0.3660143E-04)
number of electron 292.0000144 magnetization -0.0212764
augmentation part -3.3505342 magnetization -0.0005750
Broyden mixing:
rms(total) = 0.10837E-02 rms(broyden)= 0.10831E-02
rms(prec ) = 0.11158E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1894
27.8105 7.1186 6.6887 4.6240 3.4074 3.4074 2.4382 1.8806 1.8806 1.4424
1.4424 1.3053 1.3053 1.1609 1.1609 0.8421 0.8421 1.0212 1.0212 0.8619
0.8619 0.7836 0.7836 0.8262 0.8262 0.6942 0.6942 0.6704 0.6704 0.7012
0.6326 0.5810 0.5810 0.4352 0.5090 0.4703 0.4110 0.4031
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33699.45069519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98768104
PAW double counting = 28621.01633580 -27952.28760346
entropy T*S EENTRO = -0.02556450
eigenvalues EBANDS = -1985.85851764
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18373546 eV
energy without entropy = -390.15817096 energy(sigma->0) = -390.17521396
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 2328
total energy-change (2. order) :-0.3636214E-04 (-0.2194712E-05)
number of electron 292.0000144 magnetization -0.0106686
augmentation part -3.3505166 magnetization 0.0086688
Broyden mixing:
rms(total) = 0.54031E-03 rms(broyden)= 0.53996E-03
rms(prec ) = 0.56146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1994
27.6901 7.1193 6.2877 6.2877 3.3279 3.3279 2.3792 2.1966 2.1966 1.4427
1.4427 1.3950 1.3950 1.0966 1.0966 0.8437 0.8437 1.0361 1.0361 0.8528
0.8528 0.9527 0.8448 0.8448 0.7830 0.7830 0.6994 0.6994 0.6847 0.6847
0.6233 0.6097 0.6097 0.5814 0.4352 0.5106 0.4700 0.4110 0.4033
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33699.47736997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98808173
PAW double counting = 28621.45877317 -27952.72998240
entropy T*S EENTRO = -0.02554183
eigenvalues EBANDS = -1985.83236100
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18377182 eV
energy without entropy = -390.15822999 energy(sigma->0) = -390.17525788
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3064
total energy-change (2. order) :-0.5624898E-04 (-0.1265790E-04)
number of electron 292.0000144 magnetization -0.0045111
augmentation part -3.3504906 magnetization 0.0049392
Broyden mixing:
rms(total) = 0.49564E-03 rms(broyden)= 0.49464E-03
rms(prec ) = 0.51284E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1843
27.3957 7.1196 6.6718 6.6718 3.6252 3.1731 2.4753 2.4753 1.9723 1.4424
1.4424 1.5525 1.5525 1.1038 1.1038 0.8426 0.8426 0.9815 0.9815 0.8584
0.8584 0.9700 0.9174 0.9174 0.7647 0.7647 0.6918 0.6918 0.6611 0.6611
0.6420 0.5984 0.5984 0.5612 0.5612 0.5100 0.4352 0.4689 0.4110 0.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33699.51986016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98810605
PAW double counting = 28621.75703221 -27953.02810467
entropy T*S EENTRO = -0.02556906
eigenvalues EBANDS = -1985.79006092
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18382807 eV
energy without entropy = -390.15825901 energy(sigma->0) = -390.17530505
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 2424
total energy-change (2. order) :-0.1627285E-04 (-0.3936104E-05)
number of electron 292.0000144 magnetization -0.0006838
augmentation part -3.3505015 magnetization 0.0025176
Broyden mixing:
rms(total) = 0.33649E-03 rms(broyden)= 0.33574E-03
rms(prec ) = 0.35293E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.1743
27.0038 7.1199 7.1113 7.1113 4.3105 2.7926 2.5575 2.5575 1.4438 1.4438
1.6757 1.6757 1.5931 1.1330 1.1330 0.8439 0.8439 1.0140 1.0140 0.8804
0.8804 0.9703 0.9703 0.8260 0.8260 0.7275 0.7275 0.6969 0.6969 0.6271
0.6271 0.6466 0.6466 0.6336 0.5778 0.5778 0.5103 0.4352 0.4685 0.4110
0.4035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33699.53528453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98816116
PAW double counting = 28621.62872227 -27952.89976132
entropy T*S EENTRO = -0.02558133
eigenvalues EBANDS = -1985.77472907
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18384434 eV
energy without entropy = -390.15826301 energy(sigma->0) = -390.17531723
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
eigenvalue-minimisations : 2200
total energy-change (2. order) :-0.5704003E-05 (-0.2501167E-05)
number of electron 292.0000144 magnetization -0.0006838
augmentation part -3.3505015 magnetization 0.0025176
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 116.56810430
Ewald energy TEWEN = 22059.02957583
-Hartree energ DENC = -33699.55169561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.98830199
PAW double counting = 28621.67483506 -27952.94589058
entropy T*S EENTRO = -0.02557418
eigenvalues EBANDS = -1985.75845521
atomic energy EATOM = 12264.83694835
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18385005 eV
energy without entropy = -390.15827586 energy(sigma->0) = -390.17532532
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.9406 0.5201 0.7089
(the norm of the test charge is 1.0000)
1 -88.8005 2 -88.9902 3 -88.5215 4 -89.0878 5 -89.2331
6 -89.2128 7 -88.9160 8 -88.7872 9 -88.8739 10 -88.7560
11 -88.8118 12 -89.1148 13 -89.0430 14 -89.2450 15 -89.7152
16 -88.9264 17 -89.1650 18 -89.0370 19 -89.0286 20 -88.9196
21 -89.5353 22 -88.6782 23 -89.1948 24 -88.8606 25 -89.0202
26 -88.7767 27 -88.7539 28 -89.0014 29 -88.7858 30 -89.0187
31 -89.3024 32 -88.9240 33 -89.1992 34 -89.3025 35 -89.7024
36 -89.0812 37 -88.7945 38 -89.0122 39 -89.7939 40 -91.3593
41 -76.1974 42 -76.5639 43 -75.5781 44 -76.0215 45 -76.2420
46 -76.2750 47 -76.1227 48 -76.8829 49 -76.6395 50 -76.2687
51 -76.3496 52 -75.7810 53 -75.9133 54 -76.5530 55 -96.2171
56 -95.5713 57 -96.1800 58 -96.5882 59 -39.3584 60 -39.3335
61 -39.4045 62 -39.6534 63 -39.3444 64 -40.6529 65 -38.4011
66 -38.3042 67 -40.7947 68 -40.2743 69 -39.9344 70 -39.4556
71 -39.5456 72 -39.9321 73 -38.4501 74 -67.9378
E-fermi : 0.2174 XC(G=0): -5.5217 alpha+bet : -5.6561
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4228 1.00000
2 -21.0462 1.00000
3 -20.9914 1.00000
4 -20.7184 1.00000
5 -20.5580 1.00000
6 -20.5065 1.00000
7 -20.4405 1.00000
8 -20.4180 1.00000
9 -20.3859 1.00000
10 -20.2430 1.00000
11 -20.1234 1.00000
12 -19.8936 1.00000
13 -19.8430 1.00000
14 -19.7798 1.00000
15 -16.8586 1.00000
16 -16.2733 1.00000
17 -16.1621 1.00000
18 -15.7930 1.00000
19 -15.3718 1.00000
20 -11.2671 1.00000
21 -10.8343 1.00000
22 -10.6531 1.00000
23 -10.4103 1.00000
24 -10.2590 1.00000
25 -10.1693 1.00000
26 -9.9547 1.00000
27 -9.8707 1.00000
28 -9.8250 1.00000
29 -9.5544 1.00000
30 -9.4336 1.00000
31 -9.3640 1.00000
32 -9.3176 1.00000
33 -9.2573 1.00000
34 -9.0378 1.00000
35 -8.9563 1.00000
36 -8.8943 1.00000
37 -8.8312 1.00000
38 -8.7189 1.00000
39 -8.6789 1.00000
40 -8.6180 1.00000
41 -8.5094 1.00000
42 -8.3214 1.00000
43 -8.1893 1.00000
44 -8.1419 1.00000
45 -7.9276 1.00000
46 -7.8025 1.00000
47 -7.6838 1.00000
48 -7.5562 1.00000
49 -7.4287 1.00000
50 -7.2667 1.00000
51 -7.1621 1.00000
52 -6.9615 1.00000
53 -6.9278 1.00000
54 -6.7907 1.00000
55 -6.7724 1.00000
56 -6.6763 1.00000
57 -6.6275 1.00000
58 -6.5733 1.00000
59 -6.5504 1.00000
60 -6.3041 1.00000
61 -6.2484 1.00000
62 -6.1628 1.00000
63 -6.1128 1.00000
64 -6.0326 1.00000
65 -6.0059 1.00000
66 -5.9277 1.00000
67 -5.9105 1.00000
68 -5.7463 1.00000
69 -5.5013 1.00000
70 -5.4509 1.00000
71 -5.4362 1.00000
72 -5.3707 1.00000
73 -5.2410 1.00000
74 -5.0942 1.00000
75 -5.0285 1.00000
76 -4.8943 1.00000
77 -4.8656 1.00000
78 -4.7697 1.00000
79 -4.7217 1.00000
80 -4.6705 1.00000
81 -4.6469 1.00000
82 -4.5713 1.00000
83 -4.4822 1.00000
84 -4.2890 1.00000
85 -4.2050 1.00000
86 -4.1313 1.00000
87 -4.1294 1.00000
88 -4.1088 1.00000
89 -4.0632 1.00000
90 -4.0371 1.00000
91 -4.0143 1.00000
92 -3.9293 1.00000
93 -3.8699 1.00000
94 -3.8148 1.00000
95 -3.7658 1.00000
96 -3.7579 1.00000
97 -3.7045 1.00000
98 -3.6152 1.00000
99 -3.5709 1.00000
100 -3.5312 1.00000
101 -3.5233 1.00000
102 -3.4496 1.00000
103 -3.2581 1.00000
104 -3.2428 1.00000
105 -3.1596 1.00000
106 -3.1182 1.00000
107 -3.0662 1.00000
108 -2.9919 1.00000
109 -2.9601 1.00000
110 -2.9193 1.00000
111 -2.8594 1.00000
112 -2.7956 1.00000
113 -2.7367 1.00000
114 -2.6556 1.00000
115 -2.5813 1.00000
116 -2.5546 1.00000
117 -2.4644 1.00000
118 -2.4554 1.00000
119 -2.3765 1.00000
120 -2.0945 1.00000
121 -2.0168 1.00000
122 -2.0038 1.00000
123 -1.8145 1.00000
124 -1.7630 1.00000
125 -1.6813 1.00000
126 -1.6514 1.00000
127 -1.5913 1.00000
128 -1.4551 1.00000
129 -1.4037 1.00000
130 -1.3547 1.00000
131 -1.3331 1.00000
132 -1.3167 1.00000
133 -1.2097 1.00000
134 -1.2019 1.00000
135 -1.1607 1.00000
136 -1.0315 1.00000
137 -0.9771 1.00000
138 -0.8939 1.00000
139 -0.8316 1.00000
140 -0.6935 1.00000
141 -0.5605 1.00000
142 -0.5503 1.00000
143 -0.2751 1.00137
144 0.0132 1.02713
145 0.1013 0.91100
146 0.2469 0.37639
147 0.5556 -0.01894
148 0.7394 -0.00070
149 1.0171 -0.00000
150 1.3913 -0.00000
151 1.5152 -0.00000
152 1.6549 -0.00000
153 1.6728 -0.00000
154 1.7495 -0.00000
155 1.8049 -0.00000
156 1.8842 -0.00000
157 1.9297 -0.00000
158 2.0034 -0.00000
159 2.0636 -0.00000
160 2.2308 -0.00000
161 2.2657 -0.00000
162 2.3276 -0.00000
163 2.4358 -0.00000
164 2.4965 -0.00000
165 2.5391 -0.00000
166 2.5951 -0.00000
167 2.7811 -0.00000
168 2.9007 -0.00000
169 3.0247 -0.00000
170 3.0977 -0.00000
171 3.2261 -0.00000
172 3.3015 -0.00000
173 3.3382 -0.00000
174 3.3571 -0.00000
175 3.4354 -0.00000
176 3.5205 -0.00000
177 3.5868 -0.00000
178 3.6303 -0.00000
179 3.7013 -0.00000
180 3.7245 -0.00000
181 3.7901 -0.00000
182 3.8188 -0.00000
183 3.9094 -0.00000
184 4.0605 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4221 1.00000
2 -21.0451 1.00000
3 -20.8818 1.00000
4 -20.7419 1.00000
5 -20.7171 1.00000
6 -20.5554 1.00000
7 -20.5028 1.00000
8 -20.4416 1.00000
9 -20.2448 1.00000
10 -20.1368 1.00000
11 -20.0884 1.00000
12 -19.9132 1.00000
13 -19.8843 1.00000
14 -19.7913 1.00000
15 -16.8522 1.00000
16 -16.2793 1.00000
17 -16.1645 1.00000
18 -15.8002 1.00000
19 -15.3628 1.00000
20 -11.0446 1.00000
21 -10.7166 1.00000
22 -10.6302 1.00000
23 -10.3825 1.00000
24 -10.2737 1.00000
25 -10.0544 1.00000
26 -9.9855 1.00000
27 -9.9119 1.00000
28 -9.7594 1.00000
29 -9.7367 1.00000
30 -9.6195 1.00000
31 -9.5736 1.00000
32 -9.4381 1.00000
33 -9.3726 1.00000
34 -9.3126 1.00000
35 -9.1803 1.00000
36 -8.9941 1.00000
37 -8.9029 1.00000
38 -8.7144 1.00000
39 -8.6265 1.00000
40 -8.5271 1.00000
41 -8.5195 1.00000
42 -8.4511 1.00000
43 -8.2843 1.00000
44 -8.0690 1.00000
45 -7.9402 1.00000
46 -7.7218 1.00000
47 -7.6562 1.00000
48 -7.6290 1.00000
49 -7.4778 1.00000
50 -7.3597 1.00000
51 -7.2048 1.00000
52 -6.9788 1.00000
53 -6.9410 1.00000
54 -6.8033 1.00000
55 -6.6828 1.00000
56 -6.5868 1.00000
57 -6.5290 1.00000
58 -6.4535 1.00000
59 -6.2408 1.00000
60 -6.1635 1.00000
61 -6.1038 1.00000
62 -5.9946 1.00000
63 -5.8919 1.00000
64 -5.7909 1.00000
65 -5.7180 1.00000
66 -5.6272 1.00000
67 -5.5246 1.00000
68 -5.4882 1.00000
69 -5.3629 1.00000
70 -5.3013 1.00000
71 -5.2021 1.00000
72 -5.1215 1.00000
73 -5.0647 1.00000
74 -5.0068 1.00000
75 -4.8877 1.00000
76 -4.8318 1.00000
77 -4.7380 1.00000
78 -4.6851 1.00000
79 -4.6324 1.00000
80 -4.5733 1.00000
81 -4.5236 1.00000
82 -4.4589 1.00000
83 -4.4108 1.00000
84 -4.3761 1.00000
85 -4.2923 1.00000
86 -4.2557 1.00000
87 -4.1793 1.00000
88 -4.1723 1.00000
89 -4.1022 1.00000
90 -4.0525 1.00000
91 -4.0131 1.00000
92 -3.9792 1.00000
93 -3.9300 1.00000
94 -3.8895 1.00000
95 -3.8494 1.00000
96 -3.8386 1.00000
97 -3.7035 1.00000
98 -3.6323 1.00000
99 -3.5858 1.00000
100 -3.4941 1.00000
101 -3.4876 1.00000
102 -3.4443 1.00000
103 -3.4108 1.00000
104 -3.3366 1.00000
105 -3.2946 1.00000
106 -3.1666 1.00000
107 -3.0892 1.00000
108 -3.0744 1.00000
109 -3.0149 1.00000
110 -2.9499 1.00000
111 -2.9090 1.00000
112 -2.8438 1.00000
113 -2.8147 1.00000
114 -2.7739 1.00000
115 -2.7523 1.00000
116 -2.6792 1.00000
117 -2.5942 1.00000
118 -2.5163 1.00000
119 -2.4926 1.00000
120 -2.4364 1.00000
121 -2.3598 1.00000
122 -2.2613 1.00000
123 -2.1952 1.00000
124 -2.1114 1.00000
125 -2.0792 1.00000
126 -2.0193 1.00000
127 -1.8864 1.00000
128 -1.8548 1.00000
129 -1.7127 1.00000
130 -1.5852 1.00000
131 -1.4587 1.00000
132 -1.3927 1.00000
133 -1.3361 1.00000
134 -1.2926 1.00000
135 -1.2791 1.00000
136 -1.1947 1.00000
137 -1.1456 1.00000
138 -1.0711 1.00000
139 -0.9769 1.00000
140 -0.9612 1.00000
141 -0.9276 1.00000
142 -0.7387 1.00000
143 -0.6263 1.00000
144 -0.5241 1.00000
145 -0.1610 1.01116
146 0.1556 0.74821
147 0.2005 0.57113
148 0.6676 -0.00327
149 1.0898 -0.00000
150 1.3817 -0.00000
151 1.6427 -0.00000
152 1.7155 -0.00000
153 1.9153 -0.00000
154 1.9849 -0.00000
155 2.0276 -0.00000
156 2.1700 -0.00000
157 2.2970 -0.00000
158 2.4283 -0.00000
159 2.5152 -0.00000
160 2.7904 -0.00000
161 2.8660 -0.00000
162 2.8757 -0.00000
163 2.9483 -0.00000
164 3.0081 -0.00000
165 3.0736 -0.00000
166 3.0995 -0.00000
167 3.1688 -0.00000
168 3.2861 -0.00000
169 3.3660 -0.00000
170 3.4158 -0.00000
171 3.4503 -0.00000
172 3.4818 -0.00000
173 3.5991 -0.00000
174 3.6786 -0.00000
175 3.7411 -0.00000
176 3.7772 -0.00000
177 3.9027 -0.00000
178 3.9878 -0.00000
179 3.9903 -0.00000
180 4.0540 -0.00000
181 4.0977 -0.00000
182 4.1791 -0.00000
183 4.2776 -0.00000
184 4.3235 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.4226 1.00000
2 -21.0458 1.00000
3 -20.9909 1.00000
4 -20.7197 1.00000
5 -20.5585 1.00000
6 -20.5038 1.00000
7 -20.4414 1.00000
8 -20.4179 1.00000
9 -20.3857 1.00000
10 -20.2443 1.00000
11 -20.1231 1.00000
12 -19.8937 1.00000
13 -19.8240 1.00000
14 -19.7966 1.00000
15 -16.8585 1.00000
16 -16.2733 1.00000
17 -16.1621 1.00000
18 -15.7930 1.00000
19 -15.3717 1.00000
20 -11.1203 1.00000
21 -10.9875 1.00000
22 -10.6960 1.00000
23 -10.6101 1.00000
24 -10.3324 1.00000
25 -10.0762 1.00000
26 -9.8921 1.00000
27 -9.7119 1.00000
28 -9.5775 1.00000
29 -9.4634 1.00000
30 -9.4420 1.00000
31 -9.3453 1.00000
32 -9.2612 1.00000
33 -9.2130 1.00000
34 -9.1762 1.00000
35 -9.0254 1.00000
36 -8.8942 1.00000
37 -8.8516 1.00000
38 -8.7514 1.00000
39 -8.7169 1.00000
40 -8.6578 1.00000
41 -8.5752 1.00000
42 -8.3816 1.00000
43 -8.3453 1.00000
44 -8.1807 1.00000
45 -7.8287 1.00000
46 -7.8244 1.00000
47 -7.7311 1.00000
48 -7.4979 1.00000
49 -7.4471 1.00000
50 -7.3523 1.00000
51 -7.2171 1.00000
52 -7.1699 1.00000
53 -6.8478 1.00000
54 -6.7687 1.00000
55 -6.6912 1.00000
56 -6.6095 1.00000
57 -6.5323 1.00000
58 -6.4809 1.00000
59 -6.4538 1.00000
60 -6.2833 1.00000
61 -6.2296 1.00000
62 -6.1566 1.00000
63 -6.0712 1.00000
64 -6.0034 1.00000
65 -5.9047 1.00000
66 -5.8175 1.00000
67 -5.7808 1.00000
68 -5.6413 1.00000
69 -5.5777 1.00000
70 -5.5062 1.00000
71 -5.4643 1.00000
72 -5.3740 1.00000
73 -5.1896 1.00000
74 -5.1385 1.00000
75 -5.0559 1.00000
76 -4.9901 1.00000
77 -4.8755 1.00000
78 -4.7886 1.00000
79 -4.7326 1.00000
80 -4.7022 1.00000
81 -4.6292 1.00000
82 -4.6085 1.00000
83 -4.5707 1.00000
84 -4.4544 1.00000
85 -4.3464 1.00000
86 -4.2750 1.00000
87 -4.1982 1.00000
88 -4.1280 1.00000
89 -4.0806 1.00000
90 -4.0580 1.00000
91 -3.9942 1.00000
92 -3.9446 1.00000
93 -3.9006 1.00000
94 -3.8603 1.00000
95 -3.8013 1.00000
96 -3.7720 1.00000
97 -3.7308 1.00000
98 -3.7034 1.00000
99 -3.6295 1.00000
100 -3.5479 1.00000
101 -3.5224 1.00000
102 -3.3950 1.00000
103 -3.3097 1.00000
104 -3.2355 1.00000
105 -3.1763 1.00000
106 -3.0323 1.00000
107 -2.9847 1.00000
108 -2.9539 1.00000
109 -2.8532 1.00000
110 -2.7441 1.00000
111 -2.6894 1.00000
112 -2.6467 1.00000
113 -2.5862 1.00000
114 -2.5692 1.00000
115 -2.5277 1.00000
116 -2.4774 1.00000
117 -2.3718 1.00000
118 -2.2999 1.00000
119 -2.2216 1.00000
120 -2.1723 1.00000
121 -2.0347 1.00000
122 -2.0330 1.00000
123 -1.9599 1.00000
124 -1.8901 1.00000
125 -1.8473 1.00000
126 -1.7465 1.00000
127 -1.6468 1.00000
128 -1.5744 1.00000
129 -1.4844 1.00000
130 -1.4144 1.00000
131 -1.3532 1.00000
132 -1.3033 1.00000
133 -1.1506 1.00000
134 -1.1490 1.00000
135 -1.0698 1.00000
136 -1.0287 1.00000
137 -0.9765 1.00000
138 -0.9609 1.00000
139 -0.7783 1.00000
140 -0.7175 1.00000
141 -0.5927 1.00000
142 -0.4767 1.00001
143 -0.2812 1.00120
144 -0.0151 1.03481
145 0.0640 0.98108
146 0.2271 0.45887
147 0.7027 -0.00160
148 0.7307 -0.00085
149 1.0113 -0.00000
150 1.3869 -0.00000
151 1.4884 -0.00000
152 1.7075 -0.00000
153 1.7922 -0.00000
154 1.8546 -0.00000
155 1.9017 -0.00000
156 1.9459 -0.00000
157 1.9627 -0.00000
158 2.0977 -0.00000
159 2.1664 -0.00000
160 2.2020 -0.00000
161 2.2971 -0.00000
162 2.4237 -0.00000
163 2.4719 -0.00000
164 2.4966 -0.00000
165 2.5677 -0.00000
166 2.6506 -0.00000
167 2.6788 -0.00000
168 2.8142 -0.00000
169 2.8502 -0.00000
170 2.9015 -0.00000
171 2.9666 -0.00000
172 3.0687 -0.00000
173 3.0924 -0.00000
174 3.2299 -0.00000
175 3.2522 -0.00000
176 3.3887 -0.00000
177 3.4251 -0.00000
178 3.4769 -0.00000
179 3.5308 -0.00000
180 3.6893 -0.00000
181 3.7873 -0.00000
182 3.8997 -0.00000
183 3.9078 -0.00000
184 3.9711 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -21.4222 1.00000
2 -21.0450 1.00000
3 -20.8819 1.00000
4 -20.7418 1.00000
5 -20.7175 1.00000
6 -20.5559 1.00000
7 -20.4996 1.00000
8 -20.4453 1.00000
9 -20.2481 1.00000
10 -20.1361 1.00000
11 -20.0865 1.00000
12 -19.9066 1.00000
13 -19.8847 1.00000
14 -19.7965 1.00000
15 -16.8522 1.00000
16 -16.2793 1.00000
17 -16.1645 1.00000
18 -15.8001 1.00000
19 -15.3629 1.00000
20 -10.9733 1.00000
21 -10.7105 1.00000
22 -10.6516 1.00000
23 -10.4920 1.00000
24 -10.2311 1.00000
25 -10.1696 1.00000
26 -10.0804 1.00000
27 -10.0354 1.00000
28 -9.7358 1.00000
29 -9.7001 1.00000
30 -9.5998 1.00000
31 -9.4801 1.00000
32 -9.3396 1.00000
33 -9.1889 1.00000
34 -9.1563 1.00000
35 -9.0865 1.00000
36 -8.9179 1.00000
37 -8.8861 1.00000
38 -8.7552 1.00000
39 -8.6901 1.00000
40 -8.5754 1.00000
41 -8.5031 1.00000
42 -8.4437 1.00000
43 -8.3872 1.00000
44 -8.2564 1.00000
45 -8.0112 1.00000
46 -7.9489 1.00000
47 -7.7609 1.00000
48 -7.5866 1.00000
49 -7.4489 1.00000
50 -7.3064 1.00000
51 -7.1528 1.00000
52 -7.0085 1.00000
53 -6.9367 1.00000
54 -6.7847 1.00000
55 -6.6855 1.00000
56 -6.5402 1.00000
57 -6.4252 1.00000
58 -6.3223 1.00000
59 -6.2446 1.00000
60 -6.1274 1.00000
61 -6.0071 1.00000
62 -5.9510 1.00000
63 -5.9110 1.00000
64 -5.8292 1.00000
65 -5.8033 1.00000
66 -5.6766 1.00000
67 -5.5669 1.00000
68 -5.4433 1.00000
69 -5.4094 1.00000
70 -5.2593 1.00000
71 -5.2016 1.00000
72 -5.1395 1.00000
73 -5.0897 1.00000
74 -5.0329 1.00000
75 -4.9454 1.00000
76 -4.8623 1.00000
77 -4.8373 1.00000
78 -4.7975 1.00000
79 -4.6477 1.00000
80 -4.6185 1.00000
81 -4.5560 1.00000
82 -4.4627 1.00000
83 -4.3716 1.00000
84 -4.3458 1.00000
85 -4.2964 1.00000
86 -4.2640 1.00000
87 -4.1564 1.00000
88 -4.0973 1.00000
89 -4.0504 1.00000
90 -3.9899 1.00000
91 -3.9761 1.00000
92 -3.9268 1.00000
93 -3.9187 1.00000
94 -3.8501 1.00000
95 -3.8181 1.00000
96 -3.7476 1.00000
97 -3.6430 1.00000
98 -3.5740 1.00000
99 -3.5313 1.00000
100 -3.4526 1.00000
101 -3.4187 1.00000
102 -3.3721 1.00000
103 -3.2582 1.00000
104 -3.2560 1.00000
105 -3.2348 1.00000
106 -3.1750 1.00000
107 -3.1130 1.00000
108 -3.0836 1.00000
109 -3.0558 1.00000
110 -2.9967 1.00000
111 -2.9757 1.00000
112 -2.9277 1.00000
113 -2.8915 1.00000
114 -2.8377 1.00000
115 -2.8020 1.00000
116 -2.7052 1.00000
117 -2.6493 1.00000
118 -2.6206 1.00000
119 -2.5513 1.00000
120 -2.5201 1.00000
121 -2.4680 1.00000
122 -2.3749 1.00000
123 -2.2859 1.00000
124 -2.1506 1.00000
125 -2.0030 1.00000
126 -1.9503 1.00000
127 -1.7926 1.00000
128 -1.7516 1.00000
129 -1.6544 1.00000
130 -1.5894 1.00000
131 -1.5715 1.00000
132 -1.4926 1.00000
133 -1.4285 1.00000
134 -1.2862 1.00000
135 -1.2370 1.00000
136 -1.1875 1.00000
137 -1.1572 1.00000
138 -1.0482 1.00000
139 -0.9818 1.00000
140 -0.9112 1.00000
141 -0.7846 1.00000
142 -0.6594 1.00000
143 -0.6318 1.00000
144 -0.5165 1.00000
145 -0.1082 1.02179
146 0.0101 1.02850
147 0.1177 0.86909
148 0.5711 -0.01567
149 1.3216 -0.00000
150 1.6668 -0.00000
151 1.7832 -0.00000
152 1.8597 -0.00000
153 1.9856 -0.00000
154 2.0211 -0.00000
155 2.1179 -0.00000
156 2.2013 -0.00000
157 2.2885 -0.00000
158 2.3277 -0.00000
159 2.4066 -0.00000
160 2.4895 -0.00000
161 2.5816 -0.00000
162 2.6113 -0.00000
163 2.7345 -0.00000
164 2.8121 -0.00000
165 2.9122 -0.00000
166 3.0090 -0.00000
167 3.0196 -0.00000
168 3.1266 -0.00000
169 3.2071 -0.00000
170 3.3360 -0.00000
171 3.5630 -0.00000
172 3.6047 -0.00000
173 3.6718 -0.00000
174 3.7553 -0.00000
175 3.8279 -0.00000
176 3.8495 -0.00000
177 3.9203 -0.00000
178 4.0381 -0.00000
179 4.0686 -0.00000
180 4.1183 -0.00000
181 4.2427 -0.00000
182 4.2703 -0.00000
183 4.3446 -0.00000
184 4.3557 -0.00000
spin component 2
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -21.4228 1.00000
2 -21.0462 1.00000
3 -20.9914 1.00000
4 -20.7184 1.00000
5 -20.5580 1.00000
6 -20.5065 1.00000
7 -20.4405 1.00000
8 -20.4180 1.00000
9 -20.3859 1.00000
10 -20.2430 1.00000
11 -20.1234 1.00000
12 -19.8937 1.00000
13 -19.8431 1.00000
14 -19.7798 1.00000
15 -16.8586 1.00000
16 -16.2734 1.00000
17 -16.1621 1.00000
18 -15.7930 1.00000
19 -15.3719 1.00000
20 -11.2671 1.00000
21 -10.8344 1.00000
22 -10.6532 1.00000
23 -10.4103 1.00000
24 -10.2590 1.00000
25 -10.1693 1.00000
26 -9.9548 1.00000
27 -9.8707 1.00000
28 -9.8250 1.00000
29 -9.5544 1.00000
30 -9.4336 1.00000
31 -9.3640 1.00000
32 -9.3176 1.00000
33 -9.2573 1.00000
34 -9.0378 1.00000
35 -8.9563 1.00000
36 -8.8943 1.00000
37 -8.8313 1.00000
38 -8.7189 1.00000
39 -8.6789 1.00000
40 -8.6180 1.00000
41 -8.5094 1.00000
42 -8.3214 1.00000
43 -8.1893 1.00000
44 -8.1419 1.00000
45 -7.9276 1.00000
46 -7.8025 1.00000
47 -7.6838 1.00000
48 -7.5562 1.00000
49 -7.4286 1.00000
50 -7.2667 1.00000
51 -7.1621 1.00000
52 -6.9615 1.00000
53 -6.9278 1.00000
54 -6.7907 1.00000
55 -6.7724 1.00000
56 -6.6763 1.00000
57 -6.6275 1.00000
58 -6.5733 1.00000
59 -6.5504 1.00000
60 -6.3042 1.00000
61 -6.2484 1.00000
62 -6.1628 1.00000
63 -6.1128 1.00000
64 -6.0326 1.00000
65 -6.0060 1.00000
66 -5.9277 1.00000
67 -5.9105 1.00000
68 -5.7463 1.00000
69 -5.5013 1.00000
70 -5.4509 1.00000
71 -5.4362 1.00000
72 -5.3707 1.00000
73 -5.2410 1.00000
74 -5.0943 1.00000
75 -5.0285 1.00000
76 -4.8943 1.00000
77 -4.8656 1.00000
78 -4.7697 1.00000
79 -4.7217 1.00000
80 -4.6705 1.00000
81 -4.6469 1.00000
82 -4.5713 1.00000
83 -4.4821 1.00000
84 -4.2890 1.00000
85 -4.2050 1.00000
86 -4.1313 1.00000
87 -4.1294 1.00000
88 -4.1088 1.00000
89 -4.0632 1.00000
90 -4.0371 1.00000
91 -4.0144 1.00000
92 -3.9293 1.00000
93 -3.8699 1.00000
94 -3.8148 1.00000
95 -3.7658 1.00000
96 -3.7579 1.00000
97 -3.7045 1.00000
98 -3.6152 1.00000
99 -3.5709 1.00000
100 -3.5313 1.00000
101 -3.5233 1.00000
102 -3.4496 1.00000
103 -3.2581 1.00000
104 -3.2428 1.00000
105 -3.1596 1.00000
106 -3.1182 1.00000
107 -3.0662 1.00000
108 -2.9919 1.00000
109 -2.9601 1.00000
110 -2.9193 1.00000
111 -2.8595 1.00000
112 -2.7956 1.00000
113 -2.7367 1.00000
114 -2.6556 1.00000
115 -2.5813 1.00000
116 -2.5546 1.00000
117 -2.4645 1.00000
118 -2.4554 1.00000
119 -2.3765 1.00000
120 -2.0946 1.00000
121 -2.0169 1.00000
122 -2.0038 1.00000
123 -1.8145 1.00000
124 -1.7630 1.00000
125 -1.6813 1.00000
126 -1.6514 1.00000
127 -1.5913 1.00000
128 -1.4551 1.00000
129 -1.4037 1.00000
130 -1.3547 1.00000
131 -1.3331 1.00000
132 -1.3167 1.00000
133 -1.2097 1.00000
134 -1.2019 1.00000
135 -1.1607 1.00000
136 -1.0315 1.00000
137 -0.9771 1.00000
138 -0.8939 1.00000
139 -0.8317 1.00000
140 -0.6935 1.00000
141 -0.5605 1.00000
142 -0.5503 1.00000
143 -0.2751 1.00137
144 0.0131 1.02719
145 0.1013 0.91111
146 0.2470 0.37613
147 0.5560 -0.01885
148 0.7394 -0.00070
149 1.0171 -0.00000
150 1.3913 -0.00000
151 1.5152 -0.00000
152 1.6550 -0.00000
153 1.6727 -0.00000
154 1.7495 -0.00000
155 1.8049 -0.00000
156 1.8842 -0.00000
157 1.9296 -0.00000
158 2.0034 -0.00000
159 2.0636 -0.00000
160 2.2308 -0.00000
161 2.2656 -0.00000
162 2.3275 -0.00000
163 2.4358 -0.00000
164 2.4965 -0.00000
165 2.5391 -0.00000
166 2.5951 -0.00000
167 2.7811 -0.00000
168 2.9007 -0.00000
169 3.0248 -0.00000
170 3.0978 -0.00000
171 3.2262 -0.00000
172 3.3016 -0.00000
173 3.3382 -0.00000
174 3.3572 -0.00000
175 3.4354 -0.00000
176 3.5205 -0.00000
177 3.5868 -0.00000
178 3.6305 -0.00000
179 3.7020 -0.00000
180 3.7247 -0.00000
181 3.7904 -0.00000
182 3.8193 -0.00000
183 3.9099 -0.00000
184 4.0509 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -21.4221 1.00000
2 -21.0450 1.00000
3 -20.8818 1.00000
4 -20.7420 1.00000
5 -20.7171 1.00000
6 -20.5554 1.00000
7 -20.5028 1.00000
8 -20.4416 1.00000
9 -20.2448 1.00000
10 -20.1368 1.00000
11 -20.0884 1.00000
12 -19.9132 1.00000
13 -19.8844 1.00000
14 -19.7914 1.00000
15 -16.8522 1.00000
16 -16.2793 1.00000
17 -16.1645 1.00000
18 -15.8002 1.00000
19 -15.3629 1.00000
20 -11.0446 1.00000
21 -10.7166 1.00000
22 -10.6302 1.00000
23 -10.3826 1.00000
24 -10.2737 1.00000
25 -10.0544 1.00000
26 -9.9854 1.00000
27 -9.9119 1.00000
28 -9.7594 1.00000
29 -9.7367 1.00000
30 -9.6196 1.00000
31 -9.5736 1.00000
32 -9.4381 1.00000
33 -9.3726 1.00000
34 -9.3126 1.00000
35 -9.1803 1.00000
36 -8.9941 1.00000
37 -8.9029 1.00000
38 -8.7145 1.00000
39 -8.6265 1.00000
40 -8.5271 1.00000
41 -8.5195 1.00000
42 -8.4511 1.00000
43 -8.2843 1.00000
44 -8.0691 1.00000
45 -7.9402 1.00000
46 -7.7218 1.00000
47 -7.6562 1.00000
48 -7.6290 1.00000
49 -7.4778 1.00000
50 -7.3598 1.00000
51 -7.2047 1.00000
52 -6.9788 1.00000
53 -6.9410 1.00000
54 -6.8033 1.00000
55 -6.6828 1.00000
56 -6.5868 1.00000
57 -6.5290 1.00000
58 -6.4535 1.00000
59 -6.2408 1.00000
60 -6.1635 1.00000
61 -6.1038 1.00000
62 -5.9947 1.00000
63 -5.8919 1.00000
64 -5.7909 1.00000
65 -5.7180 1.00000
66 -5.6272 1.00000
67 -5.5247 1.00000
68 -5.4882 1.00000
69 -5.3629 1.00000
70 -5.3014 1.00000
71 -5.2021 1.00000
72 -5.1214 1.00000
73 -5.0647 1.00000
74 -5.0068 1.00000
75 -4.8877 1.00000
76 -4.8318 1.00000
77 -4.7380 1.00000
78 -4.6852 1.00000
79 -4.6324 1.00000
80 -4.5733 1.00000
81 -4.5236 1.00000
82 -4.4589 1.00000
83 -4.4109 1.00000
84 -4.3761 1.00000
85 -4.2923 1.00000
86 -4.2557 1.00000
87 -4.1793 1.00000
88 -4.1723 1.00000
89 -4.1022 1.00000
90 -4.0525 1.00000
91 -4.0131 1.00000
92 -3.9792 1.00000
93 -3.9300 1.00000
94 -3.8896 1.00000
95 -3.8494 1.00000
96 -3.8386 1.00000
97 -3.7035 1.00000
98 -3.6323 1.00000
99 -3.5859 1.00000
100 -3.4941 1.00000
101 -3.4877 1.00000
102 -3.4443 1.00000
103 -3.4108 1.00000
104 -3.3366 1.00000
105 -3.2946 1.00000
106 -3.1667 1.00000
107 -3.0892 1.00000
108 -3.0744 1.00000
109 -3.0149 1.00000
110 -2.9499 1.00000
111 -2.9090 1.00000
112 -2.8439 1.00000
113 -2.8148 1.00000
114 -2.7739 1.00000
115 -2.7523 1.00000
116 -2.6793 1.00000
117 -2.5942 1.00000
118 -2.5163 1.00000
119 -2.4926 1.00000
120 -2.4364 1.00000
121 -2.3598 1.00000
122 -2.2613 1.00000
123 -2.1952 1.00000
124 -2.1114 1.00000
125 -2.0792 1.00000
126 -2.0193 1.00000
127 -1.8864 1.00000
128 -1.8548 1.00000
129 -1.7127 1.00000
130 -1.5852 1.00000
131 -1.4587 1.00000
132 -1.3927 1.00000
133 -1.3361 1.00000
134 -1.2926 1.00000
135 -1.2791 1.00000
136 -1.1947 1.00000
137 -1.1456 1.00000
138 -1.0711 1.00000
139 -0.9769 1.00000
140 -0.9613 1.00000
141 -0.9276 1.00000
142 -0.7387 1.00000
143 -0.6262 1.00000
144 -0.5241 1.00000
145 -0.1610 1.01117
146 0.1557 0.74782
147 0.2005 0.57096
148 0.6678 -0.00326
149 1.0899 -0.00000
150 1.3816 -0.00000
151 1.6428 -0.00000
152 1.7155 -0.00000
153 1.9152 -0.00000
154 1.9849 -0.00000
155 2.0276 -0.00000
156 2.1700 -0.00000
157 2.2969 -0.00000
158 2.4283 -0.00000
159 2.5152 -0.00000
160 2.7904 -0.00000
161 2.8660 -0.00000
162 2.8756 -0.00000
163 2.9482 -0.00000
164 3.0081 -0.00000
165 3.0736 -0.00000
166 3.0995 -0.00000
167 3.1688 -0.00000
168 3.2861 -0.00000
169 3.3660 -0.00000
170 3.4158 -0.00000
171 3.4503 -0.00000
172 3.4818 -0.00000
173 3.5991 -0.00000
174 3.6786 -0.00000
175 3.7411 -0.00000
176 3.7772 -0.00000
177 3.9028 -0.00000
178 3.9880 -0.00000
179 3.9904 -0.00000
180 4.0566 -0.00000
181 4.0984 -0.00000
182 4.1804 -0.00000
183 4.2791 -0.00000
184 4.3306 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -21.4226 1.00000
2 -21.0458 1.00000
3 -20.9910 1.00000
4 -20.7197 1.00000
5 -20.5585 1.00000
6 -20.5038 1.00000
7 -20.4414 1.00000
8 -20.4179 1.00000
9 -20.3857 1.00000
10 -20.2444 1.00000
11 -20.1231 1.00000
12 -19.8937 1.00000
13 -19.8240 1.00000
14 -19.7967 1.00000
15 -16.8586 1.00000
16 -16.2733 1.00000
17 -16.1621 1.00000
18 -15.7930 1.00000
19 -15.3718 1.00000
20 -11.1203 1.00000
21 -10.9876 1.00000
22 -10.6960 1.00000
23 -10.6101 1.00000
24 -10.3324 1.00000
25 -10.0763 1.00000
26 -9.8921 1.00000
27 -9.7119 1.00000
28 -9.5776 1.00000
29 -9.4635 1.00000
30 -9.4420 1.00000
31 -9.3453 1.00000
32 -9.2612 1.00000
33 -9.2130 1.00000
34 -9.1762 1.00000
35 -9.0254 1.00000
36 -8.8942 1.00000
37 -8.8516 1.00000
38 -8.7514 1.00000
39 -8.7169 1.00000
40 -8.6578 1.00000
41 -8.5752 1.00000
42 -8.3816 1.00000
43 -8.3453 1.00000
44 -8.1807 1.00000
45 -7.8287 1.00000
46 -7.8244 1.00000
47 -7.7311 1.00000
48 -7.4979 1.00000
49 -7.4470 1.00000
50 -7.3523 1.00000
51 -7.2170 1.00000
52 -7.1698 1.00000
53 -6.8478 1.00000
54 -6.7687 1.00000
55 -6.6912 1.00000
56 -6.6095 1.00000
57 -6.5323 1.00000
58 -6.4809 1.00000
59 -6.4538 1.00000
60 -6.2833 1.00000
61 -6.2296 1.00000
62 -6.1566 1.00000
63 -6.0712 1.00000
64 -6.0034 1.00000
65 -5.9047 1.00000
66 -5.8175 1.00000
67 -5.7808 1.00000
68 -5.6414 1.00000
69 -5.5777 1.00000
70 -5.5062 1.00000
71 -5.4643 1.00000
72 -5.3740 1.00000
73 -5.1896 1.00000
74 -5.1385 1.00000
75 -5.0559 1.00000
76 -4.9901 1.00000
77 -4.8755 1.00000
78 -4.7886 1.00000
79 -4.7327 1.00000
80 -4.7022 1.00000
81 -4.6292 1.00000
82 -4.6085 1.00000
83 -4.5707 1.00000
84 -4.4544 1.00000
85 -4.3464 1.00000
86 -4.2751 1.00000
87 -4.1982 1.00000
88 -4.1280 1.00000
89 -4.0806 1.00000
90 -4.0580 1.00000
91 -3.9942 1.00000
92 -3.9446 1.00000
93 -3.9006 1.00000
94 -3.8603 1.00000
95 -3.8013 1.00000
96 -3.7720 1.00000
97 -3.7309 1.00000
98 -3.7034 1.00000
99 -3.6295 1.00000
100 -3.5480 1.00000
101 -3.5224 1.00000
102 -3.3950 1.00000
103 -3.3097 1.00000
104 -3.2355 1.00000
105 -3.1764 1.00000
106 -3.0323 1.00000
107 -2.9848 1.00000
108 -2.9539 1.00000
109 -2.8532 1.00000
110 -2.7441 1.00000
111 -2.6894 1.00000
112 -2.6467 1.00000
113 -2.5862 1.00000
114 -2.5692 1.00000
115 -2.5277 1.00000
116 -2.4774 1.00000
117 -2.3719 1.00000
118 -2.2999 1.00000
119 -2.2216 1.00000
120 -2.1723 1.00000
121 -2.0347 1.00000
122 -2.0331 1.00000
123 -1.9599 1.00000
124 -1.8901 1.00000
125 -1.8474 1.00000
126 -1.7465 1.00000
127 -1.6468 1.00000
128 -1.5744 1.00000
129 -1.4844 1.00000
130 -1.4145 1.00000
131 -1.3532 1.00000
132 -1.3033 1.00000
133 -1.1506 1.00000
134 -1.1490 1.00000
135 -1.0698 1.00000
136 -1.0287 1.00000
137 -0.9765 1.00000
138 -0.9609 1.00000
139 -0.7783 1.00000
140 -0.7175 1.00000
141 -0.5926 1.00000
142 -0.4767 1.00001
143 -0.2812 1.00119
144 -0.0152 1.03481
145 0.0639 0.98122
146 0.2273 0.45802
147 0.7029 -0.00159
148 0.7307 -0.00085
149 1.0113 -0.00000
150 1.3870 -0.00000
151 1.4884 -0.00000
152 1.7074 -0.00000
153 1.7922 -0.00000
154 1.8546 -0.00000
155 1.9016 -0.00000
156 1.9459 -0.00000
157 1.9627 -0.00000
158 2.0976 -0.00000
159 2.1664 -0.00000
160 2.2019 -0.00000
161 2.2970 -0.00000
162 2.4237 -0.00000
163 2.4719 -0.00000
164 2.4966 -0.00000
165 2.5677 -0.00000
166 2.6506 -0.00000
167 2.6788 -0.00000
168 2.8142 -0.00000
169 2.8501 -0.00000
170 2.9017 -0.00000
171 2.9667 -0.00000
172 3.0687 -0.00000
173 3.0924 -0.00000
174 3.2299 -0.00000
175 3.2522 -0.00000
176 3.3889 -0.00000
177 3.4251 -0.00000
178 3.4771 -0.00000
179 3.5310 -0.00000
180 3.6895 -0.00000
181 3.7879 -0.00000
182 3.8995 -0.00000
183 3.9079 -0.00000
184 3.9627 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -21.4222 1.00000
2 -21.0450 1.00000
3 -20.8819 1.00000
4 -20.7418 1.00000
5 -20.7175 1.00000
6 -20.5559 1.00000
7 -20.4996 1.00000
8 -20.4453 1.00000
9 -20.2481 1.00000
10 -20.1361 1.00000
11 -20.0865 1.00000
12 -19.9066 1.00000
13 -19.8847 1.00000
14 -19.7965 1.00000
15 -16.8522 1.00000
16 -16.2793 1.00000
17 -16.1646 1.00000
18 -15.8002 1.00000
19 -15.3629 1.00000
20 -10.9734 1.00000
21 -10.7105 1.00000
22 -10.6517 1.00000
23 -10.4920 1.00000
24 -10.2311 1.00000
25 -10.1696 1.00000
26 -10.0804 1.00000
27 -10.0354 1.00000
28 -9.7358 1.00000
29 -9.7001 1.00000
30 -9.5998 1.00000
31 -9.4801 1.00000
32 -9.3397 1.00000
33 -9.1889 1.00000
34 -9.1564 1.00000
35 -9.0865 1.00000
36 -8.9179 1.00000
37 -8.8861 1.00000
38 -8.7553 1.00000
39 -8.6901 1.00000
40 -8.5754 1.00000
41 -8.5031 1.00000
42 -8.4437 1.00000
43 -8.3872 1.00000
44 -8.2564 1.00000
45 -8.0112 1.00000
46 -7.9490 1.00000
47 -7.7609 1.00000
48 -7.5866 1.00000
49 -7.4490 1.00000
50 -7.3064 1.00000
51 -7.1528 1.00000
52 -7.0085 1.00000
53 -6.9367 1.00000
54 -6.7848 1.00000
55 -6.6854 1.00000
56 -6.5402 1.00000
57 -6.4252 1.00000
58 -6.3223 1.00000
59 -6.2446 1.00000
60 -6.1274 1.00000
61 -6.0071 1.00000
62 -5.9510 1.00000
63 -5.9110 1.00000
64 -5.8292 1.00000
65 -5.8034 1.00000
66 -5.6766 1.00000
67 -5.5669 1.00000
68 -5.4433 1.00000
69 -5.4094 1.00000
70 -5.2594 1.00000
71 -5.2017 1.00000
72 -5.1395 1.00000
73 -5.0897 1.00000
74 -5.0329 1.00000
75 -4.9454 1.00000
76 -4.8623 1.00000
77 -4.8374 1.00000
78 -4.7975 1.00000
79 -4.6477 1.00000
80 -4.6186 1.00000
81 -4.5561 1.00000
82 -4.4628 1.00000
83 -4.3716 1.00000
84 -4.3458 1.00000
85 -4.2964 1.00000
86 -4.2640 1.00000
87 -4.1564 1.00000
88 -4.0973 1.00000
89 -4.0504 1.00000
90 -3.9899 1.00000
91 -3.9761 1.00000
92 -3.9268 1.00000
93 -3.9187 1.00000
94 -3.8501 1.00000
95 -3.8181 1.00000
96 -3.7477 1.00000
97 -3.6430 1.00000
98 -3.5740 1.00000
99 -3.5313 1.00000
100 -3.4526 1.00000
101 -3.4187 1.00000
102 -3.3721 1.00000
103 -3.2582 1.00000
104 -3.2560 1.00000
105 -3.2348 1.00000
106 -3.1750 1.00000
107 -3.1130 1.00000
108 -3.0836 1.00000
109 -3.0558 1.00000
110 -2.9967 1.00000
111 -2.9757 1.00000
112 -2.9277 1.00000
113 -2.8916 1.00000
114 -2.8378 1.00000
115 -2.8020 1.00000
116 -2.7052 1.00000
117 -2.6493 1.00000
118 -2.6206 1.00000
119 -2.5513 1.00000
120 -2.5201 1.00000
121 -2.4680 1.00000
122 -2.3749 1.00000
123 -2.2860 1.00000
124 -2.1506 1.00000
125 -2.0030 1.00000
126 -1.9504 1.00000
127 -1.7926 1.00000
128 -1.7516 1.00000
129 -1.6545 1.00000
130 -1.5894 1.00000
131 -1.5715 1.00000
132 -1.4926 1.00000
133 -1.4285 1.00000
134 -1.2862 1.00000
135 -1.2371 1.00000
136 -1.1875 1.00000
137 -1.1572 1.00000
138 -1.0482 1.00000
139 -0.9818 1.00000
140 -0.9113 1.00000
141 -0.7846 1.00000
142 -0.6594 1.00000
143 -0.6319 1.00000
144 -0.5165 1.00000
145 -0.1083 1.02177
146 0.0103 1.02842
147 0.1178 0.86897
148 0.5715 -0.01559
149 1.3215 -0.00000
150 1.6668 -0.00000
151 1.7831 -0.00000
152 1.8596 -0.00000
153 1.9856 -0.00000
154 2.0211 -0.00000
155 2.1179 -0.00000
156 2.2013 -0.00000
157 2.2885 -0.00000
158 2.3277 -0.00000
159 2.4066 -0.00000
160 2.4894 -0.00000
161 2.5815 -0.00000
162 2.6113 -0.00000
163 2.7345 -0.00000
164 2.8120 -0.00000
165 2.9122 -0.00000
166 3.0090 -0.00000
167 3.0196 -0.00000
168 3.1266 -0.00000
169 3.2071 -0.00000
170 3.3361 -0.00000
171 3.5632 -0.00000
172 3.6047 -0.00000
173 3.6718 -0.00000
174 3.7553 -0.00000
175 3.8280 -0.00000
176 3.8496 -0.00000
177 3.9203 -0.00000
178 4.0382 -0.00000
179 4.0688 -0.00000
180 4.1186 -0.00000
181 4.2432 -0.00000
182 4.2712 -0.00000
183 4.3454 -0.00000
184 4.3562 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.069 26.608 -0.004 -0.001 0.000 -0.008 -0.001 0.000
26.608 37.133 -0.006 -0.001 0.000 -0.011 -0.001 0.000
-0.004 -0.006 4.277 0.000 0.000 7.974 0.000 0.000
-0.001 -0.001 0.000 4.277 0.000 0.000 7.975 0.001
0.000 0.000 0.000 0.000 4.277 0.000 0.001 7.974
-0.008 -0.011 7.974 0.000 0.000 14.878 0.001 0.000
-0.001 -0.001 0.000 7.975 0.001 0.001 14.880 0.002
0.000 0.000 0.000 0.001 7.974 0.000 0.002 14.878
pseudopotential strength for first ion, spin component: 2
19.069 26.608 -0.004 -0.001 0.000 -0.008 -0.001 0.000
26.608 37.133 -0.006 -0.001 0.000 -0.011 -0.001 0.000
-0.004 -0.006 4.277 0.000 0.000 7.974 0.000 0.000
-0.001 -0.001 0.000 4.277 0.000 0.000 7.975 0.001
0.000 0.000 0.000 0.000 4.277 0.000 0.001 7.974
-0.008 -0.011 7.974 0.000 0.000 14.878 0.001 0.000
-0.001 -0.001 0.000 7.975 0.001 0.001 14.880 0.002
0.000 0.000 0.000 0.001 7.974 0.000 0.002 14.878
total augmentation occupancy for first ion, spin component: 1
5.525 -2.079 0.188 -0.114 -0.025 -0.064 0.042 0.013
-2.079 0.923 -0.086 0.094 0.029 0.025 -0.029 -0.012
0.188 -0.086 2.740 -0.081 0.027 -0.607 0.013 -0.011
-0.114 0.094 -0.081 2.835 0.163 0.012 -0.637 -0.050
-0.025 0.029 0.027 0.163 3.058 -0.011 -0.050 -0.687
-0.064 0.025 -0.607 0.012 -0.011 0.143 -0.002 0.004
0.042 -0.029 0.013 -0.637 -0.050 -0.002 0.153 0.016
0.013 -0.012 -0.011 -0.050 -0.687 0.004 0.016 0.166
total augmentation occupancy for first ion, spin component: 2
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000
0.000 -0.000 0.000 0.000 -0.000 0.000 0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
-0.000 0.000 -0.000 0.000 0.000 0.000 -0.000 -0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 116.56810 116.56810 116.56810
Ewald 27003.58335-31908.31145 26963.70516 -105.58487 204.94947 -77.86208
Hartree 30553.93312-27114.47998 30260.13304 -83.43069 92.38747 -38.69403
E(xc) -1102.75315 -1102.61644 -1101.49193 -0.20979 0.26867 -0.19675
Local -61536.41590 55071.21136-61168.09436 189.82206 -281.06462 115.18637
n-local 1470.20378 1463.20748 1457.84803 2.25561 5.36824 2.15309
augment -216.61642 -215.96787 -215.67451 0.23238 -1.52772 -1.07371
Kinetic 3723.53962 3681.65883 3686.22024 -3.64570 -25.40363 1.80105
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total 12.0425185 -8.7299613 -0.7862208 -0.5609975 -5.0221244 1.3139305
in kB 9.1734751 -6.6501108 -0.5989094 -0.4273439 -3.8256394 1.0008960
external PRESSURE = 0.6414850 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.309E+02 0.397E+02 -.224E+02 0.310E+02 -.381E+02 0.225E+02 -.749E-01 -.168E+01 -.656E-01 -.224E-03 0.596E-03 0.903E-04
0.328E+01 -.560E+02 0.265E+02 -.273E+01 0.565E+02 -.275E+02 -.509E+00 -.517E+00 0.109E+01 0.125E-04 0.790E-04 0.214E-03
-.163E+01 0.344E+02 -.176E+02 0.273E+01 -.343E+02 0.167E+02 -.114E+01 -.172E+00 0.908E+00 0.222E-03 0.312E-03 0.283E-03
0.484E+01 -.561E+02 -.627E+02 -.592E+01 0.548E+02 0.646E+02 0.824E+00 0.121E+01 -.189E+01 0.141E-03 -.496E-03 0.688E-03
-.123E+02 0.228E+03 0.210E+02 0.118E+02 -.226E+03 -.239E+02 0.293E+00 -.240E+01 0.394E+01 -.210E-04 -.493E-04 -.347E-03
-.200E+02 0.238E+03 -.620E+02 0.201E+02 -.236E+03 0.632E+02 0.184E+00 -.258E+01 -.230E+01 0.573E-03 -.590E-03 0.321E-03
-.257E+01 0.230E+03 0.228E+02 0.263E+01 -.229E+03 -.218E+02 -.776E-01 -.143E+01 -.174E+01 -.117E-03 0.683E-03 0.725E-03
0.305E+01 0.189E+03 -.167E+01 -.363E+01 -.189E+03 0.247E+01 0.388E+00 0.115E+01 -.768E+00 0.717E-03 0.654E-04 0.898E-03
-.116E+01 0.114E+03 -.140E+02 0.126E+01 -.114E+03 0.132E+02 -.174E-01 -.800E-01 0.938E+00 -.222E-04 0.480E-03 0.709E-04
-.366E+01 0.119E+03 -.174E+02 0.418E+01 -.119E+03 0.175E+02 -.371E+00 -.742E+00 -.186E+00 0.387E-03 0.563E-03 0.474E-03
-.202E+01 0.215E+02 0.152E+01 0.121E+01 -.210E+02 -.162E+01 0.818E+00 -.520E+00 0.684E-01 0.204E-04 0.379E-03 -.979E-04
-.112E+02 -.806E+02 0.515E+02 0.113E+02 0.780E+02 -.536E+02 -.316E-01 0.252E+01 0.214E+01 -.182E-03 -.341E-03 -.291E-03
-.638E+01 0.243E+02 0.120E+02 0.635E+01 -.243E+02 -.127E+02 0.226E-01 0.992E-01 0.723E+00 0.245E-03 0.404E-03 -.341E-03
-.341E+02 -.555E+02 -.738E+01 0.338E+02 0.548E+02 0.115E+02 0.320E+00 0.531E+00 -.404E+01 0.183E-03 -.186E-03 -.177E-03
-.221E+02 0.210E+03 -.198E+01 0.235E+02 -.209E+03 0.306E+01 -.184E+01 -.553E+00 -.962E+00 0.390E-03 -.655E-03 -.566E-03
-.361E+01 0.181E+03 -.443E+01 0.367E+01 -.182E+03 0.408E+01 -.503E-01 0.100E+01 0.848E-02 -.926E-05 0.258E-03 -.496E-03
-.368E+02 0.197E+03 0.273E+02 0.354E+02 -.198E+03 -.269E+02 0.151E+01 0.743E+00 -.624E+00 0.394E-03 0.419E-03 -.491E-03
-.235E+02 0.142E+03 0.590E+01 0.235E+02 -.142E+03 -.619E+01 0.432E+00 0.688E+00 0.110E+01 -.144E-03 0.120E-02 -.326E-03
-.195E+01 0.122E+03 0.234E+02 0.215E+01 -.123E+03 -.225E+02 -.831E-01 0.523E+00 -.133E+01 0.363E-03 0.745E-03 -.380E-03
0.553E+02 0.265E+02 -.361E+02 -.576E+02 -.267E+02 0.387E+02 0.222E+01 0.339E+00 -.249E+01 0.594E-03 0.360E-03 -.337E-03
-.547E+01 -.561E+02 -.203E+01 0.552E+01 0.531E+02 -.287E+01 -.346E-01 0.308E+01 0.477E+01 -.120E-04 -.523E-04 0.402E-03
-.893E+00 0.321E+02 -.439E+02 0.346E+00 -.318E+02 0.437E+02 0.628E+00 -.447E+00 0.182E+00 -.193E-03 0.340E-03 0.760E-04
-.333E+00 -.693E+02 -.678E+02 0.451E+00 0.673E+02 0.699E+02 0.173E+00 0.174E+01 -.217E+01 -.149E-03 -.191E-03 0.331E-03
0.471E+01 0.294E+03 -.662E+02 -.434E+01 -.296E+03 0.683E+02 -.404E+00 0.266E+01 -.488E+00 0.308E-04 -.131E-03 -.423E-03
0.280E+02 0.231E+03 -.563E+02 -.279E+02 -.230E+03 0.566E+02 -.174E+00 -.151E+01 -.159E+01 -.526E-03 -.671E-03 0.223E-03
0.282E+01 0.190E+03 0.564E+00 -.277E+01 -.190E+03 -.126E+01 -.827E-01 0.919E+00 0.376E+00 0.876E-04 0.300E-03 0.329E-03
-.290E+01 0.192E+03 -.293E+01 0.345E+01 -.193E+03 0.375E+01 -.396E+00 0.145E+01 -.843E+00 -.711E-03 0.479E-04 0.860E-03
0.122E+01 0.139E+03 -.377E+02 -.131E+01 -.138E+03 0.353E+02 0.508E-01 -.811E+00 0.295E+01 0.393E-04 0.379E-03 0.407E-03
0.456E+01 0.121E+03 -.205E+02 -.500E+01 -.120E+03 0.207E+02 0.263E+00 -.679E+00 -.205E+00 -.405E-03 0.547E-03 0.427E-03
0.719E+00 0.155E+02 0.190E+01 -.281E+00 -.157E+02 -.959E+00 -.445E+00 -.464E+00 -.814E+00 -.112E-04 0.139E-03 -.278E-03
0.132E+02 -.136E+03 0.753E+02 -.132E+02 0.133E+03 -.760E+02 -.173E-01 0.314E+01 0.630E+00 0.204E-03 -.433E-03 -.270E-03
0.357E+01 0.934E+01 0.422E+02 -.337E+01 -.934E+01 -.423E+02 -.195E+00 0.609E-01 0.979E-01 -.281E-03 0.351E-03 -.100E-03
-.302E+01 -.208E+03 0.101E+03 0.371E+01 0.208E+03 -.992E+02 -.717E+00 0.209E+00 -.186E+01 -.290E-03 -.801E-03 0.381E-03
0.406E+00 0.236E+03 0.649E+02 -.117E+01 -.235E+03 -.651E+02 0.766E+00 -.192E+01 0.163E+01 0.782E-04 -.353E-03 0.872E-04
0.180E+02 0.225E+03 -.340E+02 -.198E+02 -.222E+03 0.335E+02 0.251E+01 -.246E+01 -.163E-01 -.315E-03 -.696E-03 -.545E-03
0.377E+02 0.195E+03 0.288E+02 -.360E+02 -.195E+03 -.275E+02 -.191E+01 0.556E+00 -.122E+01 -.395E-03 0.421E-03 -.465E-03
0.268E+02 0.146E+03 0.104E+02 -.265E+02 -.146E+03 -.101E+02 -.760E+00 -.712E+00 0.289E+00 0.220E-03 0.817E-03 -.488E-04
0.467E-01 0.157E+03 0.470E+02 -.580E+00 -.158E+03 -.470E+02 0.241E+00 0.651E+00 -.128E+01 -.405E-03 0.102E-02 -.169E-03
-.354E+02 -.458E+03 -.954E+02 0.413E+02 0.462E+03 0.102E+03 -.583E+01 -.362E+01 -.682E+01 0.229E-03 0.639E-04 -.143E-03
-.134E+02 -.400E+03 -.544E+01 0.151E+02 0.397E+03 0.448E+01 -.174E+01 0.325E+01 0.886E+00 -.107E-03 -.498E-03 0.217E-03
-.328E+02 -.348E+03 0.246E+02 0.314E+02 0.350E+03 -.478E+02 0.151E+01 -.183E+01 0.232E+02 0.170E-03 -.102E-03 -.775E-03
-.336E+02 -.314E+03 -.929E+02 0.331E+02 0.306E+03 0.114E+03 0.762E+00 0.793E+01 -.210E+02 -.140E-03 -.787E-03 0.426E-03
0.607E+02 -.412E+03 0.195E+02 -.846E+02 0.437E+03 -.303E+02 0.238E+02 -.247E+02 0.108E+02 0.990E-04 -.781E-04 0.918E-04
0.438E+01 -.427E+03 -.268E+02 0.175E+02 0.446E+03 0.313E+02 -.218E+02 -.185E+02 -.441E+01 0.433E-04 -.419E-03 0.412E-03
-.959E+01 -.500E+03 0.397E+02 0.302E+02 0.522E+03 -.478E+02 -.204E+02 -.219E+02 0.794E+01 -.163E-03 -.312E-03 -.365E-04
-.470E+02 -.448E+03 -.247E+02 0.722E+02 0.464E+03 0.289E+02 -.252E+02 -.156E+02 -.416E+01 -.166E-03 -.252E-03 0.266E-03
-.423E+02 -.539E+03 0.858E+02 0.644E+02 0.564E+03 -.931E+02 -.221E+02 -.243E+02 0.722E+01 0.101E-03 -.173E-03 -.431E-06
0.335E+02 -.226E+01 0.318E+02 -.577E+02 0.335E+01 -.301E+02 0.242E+02 -.112E+01 -.171E+01 -.687E-03 0.269E-03 0.214E-03
-.128E+02 0.569E+03 -.199E+02 0.104E+02 -.556E+03 0.507E+02 0.236E+01 -.133E+02 -.308E+02 -.104E-03 -.738E-04 -.718E-03
-.201E+02 0.610E+03 0.367E+01 0.530E+02 -.622E+03 -.721E+01 -.330E+02 0.125E+02 0.354E+01 0.801E-03 -.546E-03 0.112E-02
-.707E+02 0.622E+03 -.164E+01 0.951E+02 -.649E+03 0.385E+01 -.244E+02 0.263E+02 -.221E+01 0.284E-03 -.142E-02 -.335E-03
-.420E+02 0.622E+03 0.188E+01 0.684E+02 -.642E+03 0.934E+01 -.264E+02 0.199E+02 -.112E+02 -.738E-03 -.378E-03 0.932E-03
-.395E+02 0.616E+03 0.309E+02 0.670E+02 -.636E+03 -.367E+02 -.276E+02 0.200E+02 0.581E+01 -.605E-04 -.665E-03 0.359E-03
0.686E+02 0.615E+03 -.347E+02 -.721E+02 -.643E+03 0.544E+02 0.353E+01 0.279E+02 -.197E+02 -.190E-03 -.117E-02 -.235E-03
-.134E+02 -.730E+03 0.177E+03 0.134E+02 0.730E+03 -.180E+03 -.181E+00 -.441E+00 0.326E+01 0.668E-04 -.549E-04 0.408E-03
0.115E+03 -.708E+03 -.711E+02 -.117E+03 0.708E+03 0.708E+02 0.145E+01 -.333E+00 0.363E+00 0.164E-03 -.246E-03 -.425E-03
-.124E+03 -.772E+03 -.320E+02 0.127E+03 0.774E+03 0.326E+02 -.232E+01 -.202E+01 -.541E+00 -.869E-04 0.113E-03 -.537E-04
0.481E+02 -.742E+03 -.125E+03 -.499E+02 0.744E+03 0.126E+03 0.193E+01 -.247E+01 -.174E+01 -.302E-04 -.223E-03 -.121E-03
-.308E+02 -.636E+02 -.445E+02 0.353E+02 0.641E+02 0.508E+02 -.456E+01 -.534E+00 -.627E+01 -.357E-04 -.319E-04 -.128E-03
0.426E+02 -.847E+02 0.264E+02 -.479E+02 0.855E+02 -.308E+02 0.523E+01 -.927E+00 0.429E+01 -.273E-03 0.597E-05 -.162E-03
0.398E+02 -.885E+02 -.276E+02 -.450E+02 0.891E+02 0.319E+02 0.510E+01 -.588E+00 -.435E+01 -.218E-03 -.232E-04 0.169E-03
0.411E+02 -.889E+02 0.348E+02 -.469E+02 0.904E+02 -.392E+02 0.569E+01 -.146E+01 0.435E+01 -.499E-04 -.308E-04 0.701E-05
0.359E+02 -.863E+02 -.262E+02 -.408E+02 0.865E+02 0.311E+02 0.485E+01 -.250E+00 -.478E+01 0.138E-04 -.187E-05 0.205E-04
-.588E+02 0.495E+02 -.966E+01 0.643E+02 -.532E+02 0.109E+02 -.549E+01 0.375E+01 -.125E+01 -.886E-03 0.683E-03 -.147E-03
0.556E+02 -.941E+02 -.415E+02 -.609E+02 0.931E+02 0.469E+02 0.507E+01 0.964E+00 -.520E+01 -.181E-03 0.497E-04 0.170E-03
0.280E+02 -.666E+02 0.653E+02 -.297E+02 0.630E+02 -.708E+02 0.170E+01 0.410E+01 0.549E+01 -.781E-04 -.497E-04 -.130E-03
-.893E+01 0.177E+03 0.337E+02 0.964E+01 -.184E+03 -.372E+02 -.710E+00 0.746E+01 0.343E+01 0.104E-04 -.225E-03 -.142E-03
0.714E+02 0.121E+03 0.295E+02 -.789E+02 -.124E+03 -.319E+02 0.741E+01 0.222E+01 0.242E+01 0.357E-03 -.825E-04 0.234E-03
0.529E+02 0.112E+03 0.410E+01 -.603E+02 -.113E+03 -.541E+01 0.741E+01 0.118E+01 0.132E+01 0.102E-03 -.196E-03 -.387E-04
0.348E+02 0.109E+03 0.517E+02 -.397E+02 -.110E+03 -.577E+02 0.489E+01 0.975E+00 0.596E+01 0.210E-03 -.870E-04 0.491E-03
0.526E+02 0.108E+03 -.360E+02 -.584E+02 -.108E+03 0.409E+02 0.585E+01 0.930E+00 -.488E+01 0.627E-04 -.144E-03 0.125E-03
0.969E+00 0.924E+02 0.595E+02 0.108E+01 -.923E+02 -.665E+02 -.205E+01 -.145E+00 0.700E+01 -.132E-03 -.142E-03 0.201E-03
-.427E+00 -.147E+03 0.198E+02 0.725E+00 0.155E+03 -.217E+02 -.313E+00 -.719E+01 0.140E+01 -.788E-05 0.298E-03 -.228E-04
0.565E+00 -.495E+03 0.362E+02 0.237E+02 0.487E+03 -.275E+02 -.243E+02 0.846E+01 -.866E+01 -.152E-03 0.532E-03 0.708E-04
-----------------------------------------------------------------------------------------------
0.133E+03 -.101E+02 0.460E+02 0.146E-12 0.625E-12 0.675E-13 -.133E+03 0.101E+02 -.461E+02 -.129E-02 -.113E-02 0.346E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
0.02530 11.66732 0.84849 -0.043017 -0.038996 0.081586
7.60053 13.72705 4.67596 0.045174 0.003966 0.075482
1.99277 11.68480 2.10925 -0.040712 -0.038885 -0.020621
1.87467 13.69702 3.34839 -0.248663 -0.104958 -0.026575
7.59488 5.96039 4.67702 -0.250827 -0.165680 1.021377
1.84755 5.96039 3.43089 0.278076 -0.604369 -1.146792
7.59488 7.80711 0.67392 -0.023299 -0.196038 -0.713057
1.84755 7.80711 2.01536 -0.189246 0.555040 0.036478
7.59488 9.74467 4.72285 0.075863 -0.055435 0.181505
1.84755 9.74467 3.38505 0.147166 -0.250783 -0.050199
7.62672 11.73794 6.00450 0.007033 -0.002416 -0.032128
0.00291 13.62428 10.33233 0.020111 -0.063182 0.040532
1.86713 11.72770 7.43979 -0.003246 0.095436 0.007018
1.77885 13.68599 8.84088 0.048705 -0.154710 0.095017
1.84755 5.96039 8.84952 -0.472278 0.450004 0.114914
7.59488 7.80711 6.09255 0.013996 0.366571 -0.339348
1.84755 7.80711 7.43399 0.124080 -0.028093 -0.211426
7.59488 9.74467 10.14148 0.408264 -0.096040 0.806871
1.84755 9.74467 8.80368 0.121414 0.144251 -0.420854
3.83269 11.76038 0.60320 -0.014266 0.091843 0.042132
3.76294 13.89407 4.72861 0.017386 0.098944 -0.133894
5.65286 11.71640 2.13684 0.081894 -0.123645 -0.067581
5.65601 13.72761 3.36126 0.291765 -0.211576 -0.040677
3.76333 5.96039 4.67702 -0.031151 0.573350 1.645747
5.67910 5.96039 3.43089 -0.091456 -0.530432 -1.265395
3.76333 7.80711 0.67392 -0.035286 0.550658 -0.315757
5.67910 7.80711 2.01536 0.154740 0.532481 -0.021923
3.76333 9.74467 4.72285 -0.036340 0.010322 0.496111
5.67910 9.74467 3.38505 -0.177334 -0.075161 -0.003842
3.76279 11.86284 5.99906 -0.006705 -0.595687 0.126472
3.65480 13.90351 10.24170 -0.071050 -0.011875 -0.071333
5.70015 11.71206 7.33345 0.013352 0.059871 -0.002324
5.67495 13.35748 9.10764 -0.032132 -0.051243 0.049338
3.76333 5.96039 10.09565 -0.000400 -0.936026 1.400059
5.67910 5.96039 8.84952 0.743954 0.503992 -0.510609
5.67910 7.80711 7.43399 -0.161865 -0.004749 0.080304
3.76333 9.74467 10.14148 -0.440301 -0.123336 0.638396
5.67910 9.74467 8.80368 -0.292570 -0.195901 -1.278678
1.20967 16.55487 8.82973 -0.001659 -0.167933 0.003903
3.78975 16.96508 5.30985 -0.018095 -0.059297 -0.072445
1.40919 15.08374 7.96287 0.031052 0.254173 -0.004313
3.78034 15.35502 5.61025 0.223364 0.103131 -0.048813
7.52761 15.08486 5.63027 -0.057037 -0.002687 -0.009355
1.88250 14.95279 2.22736 0.122196 0.141010 0.032380
0.01733 15.04061 0.42582 0.152960 -0.007754 -0.082354
5.77761 14.95793 2.20637 -0.001394 0.184275 -0.034461
3.74127 15.25531 0.40071 0.069204 -0.078705 -0.072667
5.35456 11.93190 10.07795 0.028116 -0.028388 0.002139
7.47858 4.60153 5.73337 -0.004817 0.013654 0.002435
1.81066 4.59296 2.38055 0.001512 0.004715 0.011357
1.31032 4.44001 8.56880 -0.027105 -0.007183 -0.002393
5.90163 4.57611 2.47379 -0.012507 0.003237 -0.006238
3.84523 4.62842 0.31292 -0.008648 -0.003151 0.002225
6.20500 4.53395 8.15413 -0.003738 -0.000752 -0.001795
3.60308 17.21564 3.28300 -0.178044 -0.039242 0.200148
6.80462 16.85749 8.43290 0.058519 0.090321 0.106739
5.41087 18.10742 5.73839 0.032004 -0.234137 0.103208
2.33158 17.68537 6.63414 0.140601 -0.077947 -0.152572
0.45620 15.12612 6.41773 0.002351 -0.026873 0.084427
1.09926 15.05635 1.60220 -0.035675 -0.105500 -0.052634
6.90310 15.09771 1.07283 -0.072250 0.026106 0.024635
4.98574 15.13111 1.62159 -0.080913 0.012977 -0.041415
3.00946 15.25956 1.09888 -0.054862 -0.000049 0.048794
6.17277 11.38056 10.25600 0.002689 0.014162 0.027135
1.32100 19.46524 5.20395 -0.278137 -0.006518 0.178642
1.76721 19.01518 3.69320 -0.008510 0.507671 -0.013399
7.56239 3.73067 5.30672 0.001872 -0.017970 -0.001642
0.90681 4.34387 2.09928 -0.006120 -0.009133 -0.005478
0.34279 4.31939 8.39196 0.014944 -0.004493 0.005452
5.26502 4.47539 1.72344 0.004101 -0.003912 0.003954
3.07680 4.53502 0.93286 0.001026 -0.004152 0.000610
6.48744 4.58338 7.19406 -0.001702 -0.004273 0.000781
2.05583 20.57862 4.28604 -0.013305 0.309270 -0.502555
2.04012 19.58875 4.49975 0.047176 -0.152168 -0.000758
-----------------------------------------------------------------------------------
total drift: -0.084165 0.010788 -0.038391
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -390.1838500451 eV
energy without entropy= -390.1582758643 energy(sigma->0) = -390.17532532
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 10.9 %
volume of typ 2: 1.1 %
volume of typ 3: 0.8 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.734 0.914 0.059 1.707
2 0.707 0.929 0.163 1.799
3 0.735 0.941 0.060 1.736
4 0.709 0.927 0.152 1.789
5 0.716 0.948 0.142 1.806
6 0.714 0.932 0.148 1.795
7 0.753 0.848 0.046 1.647
8 0.729 0.935 0.064 1.728
9 0.723 0.929 0.062 1.714
10 0.727 0.930 0.066 1.723
11 0.724 0.928 0.057 1.709
12 0.719 0.927 0.150 1.795
13 0.723 0.902 0.054 1.680
14 0.710 0.922 0.150 1.783
15 0.749 0.857 0.156 1.761
16 0.728 0.932 0.064 1.723
17 0.774 0.825 0.047 1.647
18 0.731 0.909 0.064 1.704
19 0.725 0.916 0.061 1.702
20 0.715 0.867 0.095 1.678
21 0.706 0.898 0.144 1.748
22 0.732 0.926 0.059 1.717
23 0.708 0.928 0.149 1.785
24 0.812 0.789 0.033 1.635
25 0.714 0.940 0.160 1.814
26 0.726 0.947 0.060 1.734
27 0.729 0.937 0.063 1.729
28 0.761 0.823 0.044 1.628
29 0.726 0.929 0.065 1.721
30 0.724 0.896 0.055 1.675
31 0.723 0.893 0.149 1.764
32 0.735 0.896 0.057 1.688
33 0.742 0.885 0.111 1.738
34 0.713 0.936 0.156 1.806
35 0.750 0.847 0.140 1.737
36 0.771 0.833 0.047 1.650
37 0.734 0.920 0.063 1.717
38 0.733 0.904 0.067 1.704
39 0.879 0.620 0.133 1.632
40 0.641 0.846 0.301 1.788
41 1.257 2.909 0.006 4.172
42 1.243 2.935 0.006 4.184
43 1.249 2.934 0.010 4.192
44 1.245 2.947 0.009 4.201
45 1.249 2.932 0.009 4.190
46 1.244 2.943 0.009 4.196
47 1.250 2.925 0.009 4.184
48 1.271 2.934 0.012 4.218
49 1.245 2.930 0.010 4.185
50 1.249 2.917 0.010 4.176
51 1.251 2.929 0.010 4.190
52 1.249 2.918 0.010 4.176
53 1.247 2.923 0.010 4.179
54 1.250 2.924 0.010 4.183
55 1.332 2.838 0.018 4.188
56 1.334 2.826 0.014 4.174
57 1.331 2.837 0.019 4.187
58 1.333 2.831 0.019 4.183
59 0.146 0.006 0.000 0.152
60 0.138 0.006 0.000 0.144
61 0.136 0.006 0.000 0.142
62 0.140 0.006 0.000 0.147
63 0.137 0.006 0.000 0.143
64 0.147 0.006 0.000 0.153
65 0.166 0.004 0.000 0.170
66 0.161 0.004 0.000 0.165
67 0.153 0.006 0.000 0.159
68 0.151 0.006 0.000 0.157
69 0.143 0.006 0.000 0.149
70 0.145 0.006 0.000 0.151
71 0.144 0.006 0.000 0.150
72 0.139 0.006 0.000 0.145
73 0.165 0.004 0.000 0.169
74 0.983 2.217 0.020 3.221
--------------------------------------------------
tot 55.33 90.44 4.14 149.91
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 -0.000
2 0.000 -0.000 -0.000 -0.000
3 -0.000 -0.000 -0.000 -0.000
4 0.000 -0.000 -0.000 -0.000
5 0.000 0.000 0.000 0.000
6 -0.000 -0.000 0.000 -0.000
7 0.000 0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 0.000 0.000 0.000
10 0.000 0.000 -0.000 0.000
11 0.000 0.000 0.000 0.000
12 -0.000 -0.000 -0.000 -0.000
13 0.000 0.000 0.000 0.000
14 0.000 0.000 -0.000 0.000
15 -0.000 -0.000 0.000 -0.000
16 0.000 0.000 0.000 0.000
17 0.000 0.000 -0.000 0.000
18 0.000 0.000 0.000 0.000
19 0.000 0.000 0.000 0.000
20 0.000 0.000 -0.000 0.000
21 -0.000 -0.000 -0.000 -0.000
22 -0.000 -0.000 -0.000 -0.000
23 0.000 -0.000 -0.000 -0.000
24 -0.000 0.000 0.000 0.000
25 -0.000 -0.000 0.000 -0.000
26 0.000 -0.000 0.000 0.000
27 0.000 0.000 0.000 0.000
28 -0.000 -0.000 0.000 -0.000
29 0.000 0.000 -0.000 0.000
30 -0.000 -0.000 -0.000 -0.000
31 0.000 -0.000 -0.000 -0.000
32 0.000 0.000 0.000 0.000
33 0.000 -0.000 0.000 -0.000
34 0.000 0.000 -0.000 0.000
35 -0.000 -0.000 -0.000 -0.000
36 0.000 0.000 -0.000 0.000
37 0.000 0.000 0.000 0.000
38 -0.000 0.000 0.000 0.000
39 0.000 -0.000 -0.000 -0.000
40 -0.000 -0.000 -0.000 -0.000
41 0.000 0.000 -0.000 0.000
42 -0.000 0.000 -0.000 0.000
43 0.000 0.000 -0.000 0.000
44 0.000 0.000 -0.000 0.000
45 0.000 0.000 -0.000 0.000
46 0.000 0.000 -0.000 0.000
47 0.000 0.000 -0.000 0.000
48 0.000 0.000 -0.000 0.000
49 -0.000 0.000 0.000 0.000
50 -0.000 -0.000 -0.000 -0.000
51 0.000 0.000 -0.000 0.000
52 -0.000 -0.000 0.000 -0.000
53 -0.000 0.000 0.000 0.000
54 0.000 0.000 0.000 0.000
55 0.000 0.000 -0.000 0.000
56 0.000 0.000 0.000 0.000
57 0.000 0.000 -0.000 0.000
58 0.000 0.000 -0.000 0.000
59 -0.000 0.000 0.000 -0.000
60 -0.000 0.000 0.000 -0.000
61 -0.000 0.000 0.000 -0.000
62 -0.000 0.000 0.000 -0.000
63 -0.000 0.000 0.000 -0.000
64 0.000 -0.000 0.000 0.000
65 0.000 -0.000 -0.000 -0.000
66 -0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 -0.000
68 -0.000 0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 0.000 -0.000 -0.000 0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 0.000 -0.000 -0.000 0.000
74 0.000 -0.000 0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 1280632. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8306. kBytes
fftplans : 75476. kBytes
grid : 251919. kBytes
one-center: 454. kBytes
wavefun : 914477. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 1768.797
User time (sec): 1764.570
System time (sec): 4.228
Elapsed time (sec): 1768.775
Maximum memory used (kb): 2253504.
Average memory used (kb): N/A
Minor page faults: 246438
Major page faults: 0
Voluntary context switches: 18038