./iterations/neb0_image06_iter22_OUTCAR.out output for 39: 512-->524:: F2 + Si-NH-Si on surface slat V5 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.19 13:01:59
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.849 0.308 0.063- 13 2.36 3 2.37 24 2.37 19 2.38
2 0.849 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.37
3 0.099 0.307 0.192- 4 2.36 1 2.37 22 2.38 10 2.38
4 0.099 0.383 0.318- 9 2.34 2 2.35 3 2.36 23 2.36
5 0.858 0.542 0.437- 51 1.66 6 2.35 27 2.37 18 2.39
6 0.103 0.537 0.306- 44 1.68 5 2.35 9 2.35 26 2.36
7 0.847 0.459 0.066- 13 2.34 16 2.36 30 2.36 9 2.36
8 0.845 0.230 0.442- 53 1.69 10 2.36 31 2.36 12 2.39
9 0.099 0.458 0.192- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.36 29 2.36 3 2.38
11 0.325 0.658 0.522- 76 1.59 43 1.63 78 1.66 74 1.73
12 0.849 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.099 0.309 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.100 0.387 0.813- 13 2.36 33 2.36 14 2.36 20 2.38
16 0.849 0.537 0.949- 55 1.69 37 2.34 17 2.35 7 2.36
17 0.100 0.542 0.825- 48 1.64 16 2.35 36 2.36 20 2.44
18 0.851 0.464 0.562- 20 2.37 2 2.37 40 2.37 5 2.39
19 0.845 0.229 0.942- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.100 0.465 0.691- 18 2.37 38 2.37 15 2.38 17 2.44
21 0.095 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.37 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 32 2.35 4 2.36 38 2.37
24 0.599 0.308 0.192- 25 2.36 22 2.37 1 2.37 31 2.39
25 0.600 0.384 0.318- 30 2.33 2 2.35 23 2.35 24 2.36
26 0.353 0.540 0.433- 43 1.67 6 2.36 27 2.36 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.36 5 2.37
28 0.353 0.459 0.068- 33 2.34 36 2.35 9 2.36 30 2.36
29 0.345 0.229 0.442- 45 1.69 10 2.36 31 2.36 32 2.39
30 0.601 0.460 0.197- 25 2.33 7 2.36 28 2.36 27 2.36
31 0.595 0.229 0.314- 54 1.69 29 2.36 8 2.36 24 2.39
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.350 0.384 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.386 0.812- 13 2.36 33 2.36 34 2.36 40 2.38
36 0.351 0.537 0.951- 47 1.68 37 2.34 28 2.35 17 2.36
37 0.599 0.540 0.825- 56 1.67 36 2.34 16 2.34 40 2.39
38 0.351 0.463 0.563- 20 2.37 40 2.37 23 2.37 26 2.39
39 0.345 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 38 2.37 18 2.37 35 2.38 37 2.39
41 0.595 0.230 0.815- 58 1.69 19 2.36 39 2.36 34 2.39
42 0.605 0.659 0.743- 77 1.60 75 1.60 56 1.62 74 1.76
43 0.355 0.595 0.519- 11 1.63 26 1.67
44 0.112 0.590 0.211- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.363 0.589 0.046- 62 1.01 36 1.68
48 0.126 0.602 0.771- 63 0.95 17 1.64
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.179 0.714- 65 1.01 21 1.69
51 0.859 0.593 0.532- 66 0.97 5 1.66
52 0.614 0.591 0.212- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.584 0.178 0.216- 69 1.00 31 1.69
55 0.862 0.590 0.044- 70 1.01 16 1.69
56 0.593 0.595 0.743- 42 1.62 37 1.67
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.715- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.933 0.175 0.601- 53 1.01
61 0.183 0.174 0.156- 46 1.00
62 0.263 0.594 0.106- 47 1.01
63 0.064 0.625 0.716- 48 0.95
64 0.933 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.947 0.621 0.526- 51 0.97
67 0.514 0.594 0.151- 52 1.01
68 0.433 0.175 0.601- 45 1.01
69 0.683 0.174 0.156- 54 1.00
70 0.763 0.594 0.104- 55 1.01
71 0.433 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.438 0.750 0.651- 79 0.98
74 0.464 0.685 0.631- 11 1.73 80 1.74 42 1.76
75 0.801 0.679 0.719- 42 1.60
76 0.315 0.677 0.382- 11 1.59
77 0.546 0.681 0.876- 42 1.60
78 0.124 0.668 0.574- 11 1.66
79 0.434 0.788 0.664- 73 0.98
80 0.581 0.709 0.505- 74 1.74
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.848953020 0.307547560 0.062953840
0.849492350 0.385219230 0.444497120
0.098845190 0.307304660 0.192479520
0.098866810 0.383419140 0.317603310
0.858051350 0.541849750 0.437127610
0.102747360 0.537455260 0.306403110
0.847363780 0.458909310 0.066434650
0.845294870 0.229658970 0.442013030
0.099325520 0.458484390 0.191851390
0.095120470 0.228899790 0.314005310
0.324976270 0.658076000 0.522273230
0.849353000 0.307944610 0.564958630
0.849293910 0.384265620 0.939205130
0.099082350 0.308805700 0.694055810
0.099998900 0.387090140 0.812703390
0.849286240 0.537146910 0.948812160
0.099840110 0.542267870 0.824801950
0.850832600 0.464069570 0.561563790
0.845357370 0.228886040 0.942478310
0.099834300 0.464988980 0.690540730
0.095454600 0.229957110 0.815005420
0.348982700 0.307539260 0.063069160
0.349543660 0.384798740 0.443635130
0.599011990 0.307713110 0.192467040
0.600016160 0.383767890 0.318005750
0.352697440 0.539687600 0.432732540
0.607074360 0.539642460 0.310226520
0.352570210 0.458826830 0.068000890
0.345146590 0.229376220 0.441826710
0.601151210 0.459936320 0.196815900
0.595268570 0.229219630 0.314086460
0.348651520 0.307664650 0.564870330
0.350321460 0.384337750 0.939757720
0.598956900 0.308265580 0.693270440
0.599706010 0.386342000 0.812138710
0.350821620 0.536906770 0.950572010
0.598854100 0.539769020 0.824926370
0.350735730 0.463274840 0.562833980
0.345380230 0.228887720 0.942640200
0.601041760 0.464725690 0.691208260
0.595302700 0.229618230 0.814920280
0.604955510 0.659442200 0.743295220
0.354961880 0.594535250 0.518580580
0.112009740 0.589785940 0.210700580
0.334297530 0.177957750 0.540725410
0.083989860 0.177162200 0.215983890
0.363352870 0.589112650 0.046400280
0.126269350 0.602154830 0.770560700
0.334152650 0.177296340 0.041062230
0.084351690 0.179210860 0.714236880
0.859254870 0.593224000 0.532286680
0.613946910 0.590988840 0.211657800
0.834090690 0.178314750 0.541102800
0.584383070 0.177533850 0.215911650
0.862420370 0.589766620 0.043805410
0.592500220 0.595472340 0.742810810
0.834257090 0.177315170 0.040945740
0.584172590 0.178734210 0.714542600
0.012762140 0.593660900 0.150163320
0.933327470 0.175099840 0.601326710
0.183049280 0.173699820 0.155838270
0.263011920 0.593628960 0.105780930
0.064282730 0.624501240 0.715540260
0.933270020 0.173842940 0.101141910
0.183871800 0.175603700 0.654375210
0.947062320 0.620922420 0.526118910
0.514272790 0.594260000 0.150834950
0.433383140 0.174650850 0.601002890
0.683374110 0.174012660 0.155722220
0.763455420 0.593758260 0.104361700
0.433237490 0.173898680 0.101206540
0.683564590 0.175363560 0.654479570
0.437503370 0.749752750 0.651374310
0.464045610 0.685093210 0.630520030
0.801195040 0.678952450 0.719487310
0.315427790 0.676827150 0.382024450
0.545614850 0.681130900 0.875803670
0.123782890 0.667902420 0.573641050
0.433568750 0.788085450 0.663658150
0.581006960 0.709231430 0.505467930
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
76 76
77 77
78 78
79 79
80 80
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.065247746 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.065248 0.000000 0.000000 1.000000
0.000000 0.000000 0.046137 1.000000
0.065248 0.000000 0.046137 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 204
number of dos NEDOS = 301 number of ions NIONS = 80
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 2477 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 42 16 15 1 6
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 627.1 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 1.00 14.00 19.00
Ionic Valenz
ZVAL = 4.00 6.00 1.00 5.00 7.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.32 0.75 0.72
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 326.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.12E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 26.29 177.42
Fermi-wavevector in a.u.,A,eV,Ry = 0.879392 1.661811 10.521806 0.773331
Thomas-Fermi vector in A = 1.999610
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 41
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.06524775 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.04613712 0.250
0.06524775 0.00000000 0.04613712 0.250
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.250
0.50000000 0.00000000 0.00000000 0.250
0.00000000 0.00000000 0.50000000 0.250
0.50000000 0.00000000 0.50000000 0.250
position of ions in fractional coordinates (direct lattice)
0.84895302 0.30754756 0.06295384
0.84949235 0.38521923 0.44449712
0.09884519 0.30730466 0.19247952
0.09886681 0.38341914 0.31760331
0.85805135 0.54184975 0.43712761
0.10274736 0.53745526 0.30640311
0.84736378 0.45890931 0.06643465
0.84529487 0.22965897 0.44201303
0.09932552 0.45848439 0.19185139
0.09512047 0.22889979 0.31400531
0.32497627 0.65807600 0.52227323
0.84935300 0.30794461 0.56495863
0.84929391 0.38426562 0.93920513
0.09908235 0.30880570 0.69405581
0.09999890 0.38709014 0.81270339
0.84928624 0.53714691 0.94881216
0.09984011 0.54226787 0.82480195
0.85083260 0.46406957 0.56156379
0.84535737 0.22888604 0.94247831
0.09983430 0.46498898 0.69054073
0.09545460 0.22995711 0.81500542
0.34898270 0.30753926 0.06306916
0.34954366 0.38479874 0.44363513
0.59901199 0.30771311 0.19246704
0.60001616 0.38376789 0.31800575
0.35269744 0.53968760 0.43273254
0.60707436 0.53964246 0.31022652
0.35257021 0.45882683 0.06800089
0.34514659 0.22937622 0.44182671
0.60115121 0.45993632 0.19681590
0.59526857 0.22921963 0.31408646
0.34865152 0.30766465 0.56487033
0.35032146 0.38433775 0.93975772
0.59895690 0.30826558 0.69327044
0.59970601 0.38634200 0.81213871
0.35082162 0.53690677 0.95057201
0.59885410 0.53976902 0.82492637
0.35073573 0.46327484 0.56283398
0.34538023 0.22888772 0.94264020
0.60104176 0.46472569 0.69120826
0.59530270 0.22961823 0.81492028
0.60495551 0.65944220 0.74329522
0.35496188 0.59453525 0.51858058
0.11200974 0.58978594 0.21070058
0.33429753 0.17795775 0.54072541
0.08398986 0.17716220 0.21598389
0.36335287 0.58911265 0.04640028
0.12626935 0.60215483 0.77056070
0.33415265 0.17729634 0.04106223
0.08435169 0.17921086 0.71423688
0.85925487 0.59322400 0.53228668
0.61394691 0.59098884 0.21165780
0.83409069 0.17831475 0.54110280
0.58438307 0.17753385 0.21591165
0.86242037 0.58976662 0.04380541
0.59250022 0.59547234 0.74281081
0.83425709 0.17731517 0.04094574
0.58417259 0.17873421 0.71454260
0.01276214 0.59366090 0.15016332
0.93332747 0.17509984 0.60132671
0.18304928 0.17369982 0.15583827
0.26301192 0.59362896 0.10578093
0.06428273 0.62450124 0.71554026
0.93327002 0.17384294 0.10114191
0.18387180 0.17560370 0.65437521
0.94706232 0.62092242 0.52611891
0.51427279 0.59426000 0.15083495
0.43338314 0.17465085 0.60100289
0.68337411 0.17401266 0.15572222
0.76345542 0.59375826 0.10436170
0.43323749 0.17389868 0.10120654
0.68356459 0.17536356 0.65447957
0.43750337 0.74975275 0.65137431
0.46404561 0.68509321 0.63052003
0.80119504 0.67895245 0.71948731
0.31542779 0.67682715 0.38202445
0.54561485 0.68113090 0.87580367
0.12378289 0.66790242 0.57364105
0.43356875 0.78808545 0.66365815
0.58100696 0.70923143 0.50546793
position of ions in cartesian coordinates (Angst):
6.50561189 7.78901101 0.68224713
6.50974483 9.75613926 4.81713086
0.75746058 7.78285928 2.08595060
0.75762625 9.71054982 3.44194965
6.57533330 13.72299514 4.73726556
0.78736329 13.61169941 3.32057017
6.49343338 11.62242897 0.71996958
6.47757912 5.81638901 4.79021013
0.76114139 11.61166736 2.07914339
0.72891767 5.79716186 3.40295719
2.49032565 16.66656439 5.66001078
6.50867697 7.79906678 6.12260356
6.50822416 9.73198795 10.17841019
0.75927796 7.82087492 7.52166327
0.76630157 9.80352230 8.80747794
6.50816539 13.60389007 10.28252407
0.76508475 13.73358453 8.93859318
6.52001530 11.75311874 6.08581280
6.47805806 5.79681363 10.21388249
0.76504022 11.77640391 7.48356943
0.73147815 5.82393976 8.83242564
2.67428933 7.78880081 0.68349688
2.67858802 9.74548985 4.80778925
4.59028878 7.79320377 2.08581535
4.59798384 9.71938234 3.44631099
2.70275575 13.66823610 4.68963505
4.65207153 13.66709287 3.36200546
2.70178078 11.62034006 0.73694333
2.64489283 5.80922802 4.78819093
4.60668184 11.64843923 2.13294508
4.56160258 5.80526219 3.40383663
2.67175146 7.79197646 6.12164663
2.68454838 9.73381472 10.18439875
4.58986662 7.80719573 7.51315201
4.59560713 9.78457476 8.80135836
2.68838116 13.59780824 10.30159602
4.58907885 13.67029815 8.93994155
2.68772297 11.73299125 6.09957818
2.64668324 5.79685617 10.21563693
4.60584311 11.76973577 7.49080363
4.56186412 5.81535722 8.83150295
4.63583457 16.70116505 8.05528356
2.72010838 15.05731865 5.61999258
0.85834184 14.93703667 2.28341697
2.56175540 4.50699357 5.85998186
0.64362270 4.48684531 2.34067357
2.78440938 14.91998480 0.50285190
0.96761466 15.25029366 8.35076665
2.56064517 4.49024257 0.44500206
0.64639544 4.53873008 7.74037077
6.58455599 15.02410967 5.76852915
4.70473657 14.96750156 2.29379061
6.39172037 4.51603502 5.86407173
4.47818590 4.49625779 2.33989069
6.60881354 14.93654737 0.47473062
4.54038844 15.08105158 8.05003388
6.39299551 4.49071946 0.44373963
4.47657297 4.52665835 7.74368394
0.09779756 15.03517469 1.62735894
7.15218174 4.43461357 6.51673390
1.40272494 4.39915638 1.68885985
2.01548664 15.03436577 1.14637544
0.49260499 15.81624330 7.75449584
7.15174149 4.40278107 1.09610118
1.40902799 4.44737443 7.09163429
7.25743326 15.72560539 5.70168742
3.94092382 15.05034761 1.63463757
3.32105834 4.42324236 6.51322458
5.23676414 4.40707943 1.68760219
5.85043523 15.03764044 1.13099488
3.31994221 4.40419275 1.09680159
5.23822381 4.44129259 7.09276526
3.35263207 18.98838810 7.05911275
3.55602791 17.35080766 6.83310950
6.13963771 17.19528554 7.79727105
2.41715470 17.14145977 4.14009829
4.18110116 17.25045740 9.49131208
0.94856066 16.91543027 6.21669721
3.32248069 19.95920972 7.19223592
4.45231444 17.96213704 5.47788738
--------------------------------------------------------------------------------------------------------
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 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 326.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2348
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2091821E+04 (-0.1160921E+05)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -37521.49421601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94318597
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00559789
eigenvalues EBANDS = -537.14201217
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2091.82074796 eV
energy without entropy = 2091.81515007 energy(sigma->0) = 2091.81888200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.2230881E+04 (-0.2141461E+04)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -37521.49421601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94318597
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00716212
eigenvalues EBANDS = -2768.02423548
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -139.05991112 eV
energy without entropy = -139.06707324 energy(sigma->0) = -139.06229849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.3229460E+03 (-0.3191451E+03)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -37521.49421601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94318597
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.05877678
eigenvalues EBANDS = -3090.90431384
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -462.00592838 eV
energy without entropy = -461.94715160 energy(sigma->0) = -461.98633612
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.1316470E+02 (-0.1299998E+02)
number of electron 326.0000000 magnetization
augmentation part 326.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -37521.49421601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94318597
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01157350
eigenvalues EBANDS = -3104.11621382
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.17062508 eV
energy without entropy = -475.15905158 energy(sigma->0) = -475.16676725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.4504658E+00 (-0.4501267E+00)
number of electron 325.9999844 magnetization
augmentation part 12.2604941 magnetization
Broyden mixing:
rms(total) = 0.42957E+01 rms(broyden)= 0.42923E+01
rms(prec ) = 0.44982E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -37521.49421601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.94318597
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01278921
eigenvalues EBANDS = -3104.56546394
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -475.62109090 eV
energy without entropy = -475.60830170 energy(sigma->0) = -475.61682783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) : 0.2494306E+02 (-0.1992306E+02)
number of electron 325.9999872 magnetization
augmentation part 8.7991307 magnetization
Broyden mixing:
rms(total) = 0.31834E+01 rms(broyden)= 0.31809E+01
rms(prec ) = 0.33897E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7242
0.7242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -37929.52976875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.59780548
PAW double counting = 19863.92588951 -19195.13333652
entropy T*S EENTRO = 0.00381534
eigenvalues EBANDS = -2691.84514701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -450.67802835 eV
energy without entropy = -450.68184369 energy(sigma->0) = -450.67930013
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) : 0.2725679E+01 (-0.7378497E+01)
number of electron 325.9999856 magnetization
augmentation part 9.3959749 magnetization
Broyden mixing:
rms(total) = 0.17960E+01 rms(broyden)= 0.17936E+01
rms(prec ) = 0.19283E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8621
1.2126 0.5117
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -37946.89790965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.61963124
PAW double counting = 24961.92430592 -24292.16721041
entropy T*S EENTRO = -0.00898280
eigenvalues EBANDS = -2673.72489736
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.95234947 eV
energy without entropy = -447.94336667 energy(sigma->0) = -447.94935521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.1859896E+01 (-0.1523969E+01)
number of electron 325.9999856 magnetization
augmentation part 9.0822607 magnetization
Broyden mixing:
rms(total) = 0.10172E+01 rms(broyden)= 0.10129E+01
rms(prec ) = 0.10543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9607
1.3959 1.0275 0.4587
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -37992.91021032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.79596192
PAW double counting = 29971.27095186 -29301.91287757
entropy T*S EENTRO = 0.00355451
eigenvalues EBANDS = -2629.64254797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09245396 eV
energy without entropy = -446.09600847 energy(sigma->0) = -446.09363880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6207505E+00 (-0.6402172E+00)
number of electron 325.9999865 magnetization
augmentation part 8.9865821 magnetization
Broyden mixing:
rms(total) = 0.71684E+00 rms(broyden)= 0.71528E+00
rms(prec ) = 0.74852E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9672
1.5779 0.5066 0.8921 0.8921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38010.95573068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.12893892
PAW double counting = 32856.81821091 -32187.69248508
entropy T*S EENTRO = 0.00323627
eigenvalues EBANDS = -2613.07658741
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.47170347 eV
energy without entropy = -445.47493974 energy(sigma->0) = -445.47278223
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.4424120E+00 (-0.1382197E+00)
number of electron 325.9999859 magnetization
augmentation part 9.1485877 magnetization
Broyden mixing:
rms(total) = 0.35311E+00 rms(broyden)= 0.35264E+00
rms(prec ) = 0.38361E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
2.0577 1.1668 1.1668 0.4925 0.5900
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38020.91141245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.15360784
PAW double counting = 33779.26417234 -33109.71130573
entropy T*S EENTRO = 0.02105038
eigenvalues EBANDS = -2604.14811750
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.02929152 eV
energy without entropy = -445.05034190 energy(sigma->0) = -445.03630831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) :-0.1618424E+00 (-0.3648509E+00)
number of electron 325.9999858 magnetization
augmentation part 9.4204427 magnetization
Broyden mixing:
rms(total) = 0.68706E+00 rms(broyden)= 0.68333E+00
rms(prec ) = 0.76394E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9861
2.1736 0.9507 0.9507 0.7021 0.7021 0.4377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38039.35714132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.67677355
PAW double counting = 34539.80288177 -33870.12902900
entropy T*S EENTRO = -0.06579272
eigenvalues EBANDS = -2587.42153983
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.19113394 eV
energy without entropy = -445.12534122 energy(sigma->0) = -445.16920304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1968
total energy-change (2. order) : 0.2790938E+00 (-0.2075406E+00)
number of electron 325.9999859 magnetization
augmentation part 9.1753539 magnetization
Broyden mixing:
rms(total) = 0.13588E+00 rms(broyden)= 0.12811E+00
rms(prec ) = 0.13646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0384
2.3930 1.4396 0.9780 0.9780 0.6770 0.5084 0.2948
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38038.93520595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.94395685
PAW double counting = 34721.20744188 -34051.64420086
entropy T*S EENTRO = -0.02441992
eigenvalues EBANDS = -2587.76232576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.91204014 eV
energy without entropy = -444.88762023 energy(sigma->0) = -444.90390017
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1944
total energy-change (2. order) :-0.3722597E-01 (-0.1805390E-01)
number of electron 325.9999860 magnetization
augmentation part 9.1447901 magnetization
Broyden mixing:
rms(total) = 0.80880E-01 rms(broyden)= 0.80126E-01
rms(prec ) = 0.87443E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1071
2.3250 2.3250 0.9905 0.9905 0.7014 0.7014 0.5125 0.3103
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38043.39250920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38606197
PAW double counting = 34842.80583544 -34173.23805105
entropy T*S EENTRO = -0.02574623
eigenvalues EBANDS = -2583.78757064
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94926612 eV
energy without entropy = -444.92351988 energy(sigma->0) = -444.94068404
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1875898E-01 (-0.2969417E-02)
number of electron 325.9999860 magnetization
augmentation part 9.1273644 magnetization
Broyden mixing:
rms(total) = 0.14485E+00 rms(broyden)= 0.14462E+00
rms(prec ) = 0.16103E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0888
2.4331 2.4331 0.8908 0.8908 0.8235 0.8235 0.6644 0.5291 0.3105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38044.75883539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.49017674
PAW double counting = 34714.40646767 -34044.78437974
entropy T*S EENTRO = -0.01095852
eigenvalues EBANDS = -2582.61320945
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96802509 eV
energy without entropy = -444.95706657 energy(sigma->0) = -444.96437225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.1922400E-01 (-0.1106504E-02)
number of electron 325.9999860 magnetization
augmentation part 9.1659624 magnetization
Broyden mixing:
rms(total) = 0.37039E-01 rms(broyden)= 0.36234E-01
rms(prec ) = 0.40213E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
2.5528 2.5528 1.0672 1.0672 0.8652 0.8652 0.8100 0.5282 0.5537 0.3094
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38045.69537594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.50553405
PAW double counting = 34635.61574587 -33965.96710100
entropy T*S EENTRO = -0.02792774
eigenvalues EBANDS = -2581.68238993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.94880109 eV
energy without entropy = -444.92087335 energy(sigma->0) = -444.93949185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.4043863E-02 (-0.9892493E-03)
number of electron 325.9999860 magnetization
augmentation part 9.1819232 magnetization
Broyden mixing:
rms(total) = 0.18790E-01 rms(broyden)= 0.18284E-01
rms(prec ) = 0.21406E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1491
2.8068 2.4141 1.2821 1.2821 1.0303 0.8523 0.8523 0.7052 0.5353 0.5702
0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38046.11304570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.52475236
PAW double counting = 34572.71020180 -33903.05410932
entropy T*S EENTRO = -0.02761966
eigenvalues EBANDS = -2581.29573804
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95284496 eV
energy without entropy = -444.92522530 energy(sigma->0) = -444.94363840
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 2064
total energy-change (2. order) :-0.2099528E-02 (-0.2977111E-03)
number of electron 325.9999860 magnetization
augmentation part 9.1831934 magnetization
Broyden mixing:
rms(total) = 0.19974E-01 rms(broyden)= 0.19946E-01
rms(prec ) = 0.22632E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1569
2.8438 2.3786 1.3385 1.3385 1.0822 1.0822 0.8476 0.8476 0.7160 0.5384
0.5595 0.3097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38046.17898783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.54668609
PAW double counting = 34570.14252748 -33900.48891282
entropy T*S EENTRO = -0.02664987
eigenvalues EBANDS = -2581.25232113
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95494448 eV
energy without entropy = -444.92829461 energy(sigma->0) = -444.94606119
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) :-0.6191730E-03 (-0.1149540E-03)
number of electron 325.9999860 magnetization
augmentation part 9.1745894 magnetization
Broyden mixing:
rms(total) = 0.79160E-02 rms(broyden)= 0.77263E-02
rms(prec ) = 0.93772E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
2.8582 2.3120 1.5172 1.1226 1.1226 0.9006 0.9006 0.9157 0.9157 0.9121
0.5344 0.5623 0.3096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38045.99058565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55091004
PAW double counting = 34579.80411584 -33910.15273680
entropy T*S EENTRO = -0.02704212
eigenvalues EBANDS = -2581.44293856
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95556366 eV
energy without entropy = -444.92852153 energy(sigma->0) = -444.94654962
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.1002737E-02 (-0.3161986E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1756014 magnetization
Broyden mixing:
rms(total) = 0.42208E-02 rms(broyden)= 0.42200E-02
rms(prec ) = 0.56766E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1855
3.0872 2.3357 1.9204 1.1430 1.1430 1.0329 1.0329 0.9941 0.8820 0.8820
0.3096 0.7416 0.5393 0.5532
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38045.95403219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55310459
PAW double counting = 34578.67697249 -33909.02649049
entropy T*S EENTRO = -0.02708623
eigenvalues EBANDS = -2581.48174816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95656639 eV
energy without entropy = -444.92948017 energy(sigma->0) = -444.94753765
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.1653871E-02 (-0.2674013E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1776192 magnetization
Broyden mixing:
rms(total) = 0.37680E-02 rms(broyden)= 0.37483E-02
rms(prec ) = 0.48095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2555
3.1351 2.7093 2.2075 1.3523 1.3523 1.1171 1.1171 0.8913 0.8913 0.9548
0.9548 0.3096 0.7458 0.5376 0.5562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38045.84551590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55629635
PAW double counting = 34570.17692378 -33900.52552003
entropy T*S EENTRO = -0.02695078
eigenvalues EBANDS = -2581.59616727
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95822026 eV
energy without entropy = -444.93126948 energy(sigma->0) = -444.94923667
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1840
total energy-change (2. order) :-0.1495227E-02 (-0.2815777E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1782691 magnetization
Broyden mixing:
rms(total) = 0.59793E-02 rms(broyden)= 0.59744E-02
rms(prec ) = 0.67729E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3030
4.1223 2.6027 2.3187 1.0690 1.0690 1.2836 1.2836 1.1596 1.1596 0.8774
0.8774 0.3096 0.8639 0.7585 0.5381 0.5552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38045.60350489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55462363
PAW double counting = 34570.43542627 -33900.78323782
entropy T*S EENTRO = -0.02700835
eigenvalues EBANDS = -2581.83872792
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.95971549 eV
energy without entropy = -444.93270714 energy(sigma->0) = -444.95071271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.7009058E-03 (-0.1399533E-04)
number of electron 325.9999860 magnetization
augmentation part 9.1769394 magnetization
Broyden mixing:
rms(total) = 0.19661E-02 rms(broyden)= 0.19143E-02
rms(prec ) = 0.20746E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3192
4.2212 2.6346 2.4505 1.5170 1.5170 1.1682 1.1682 1.1579 1.1579 0.8754
0.8754 0.3096 0.8041 0.8041 0.5384 0.5541 0.6727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38045.36825133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55522063
PAW double counting = 34572.04018115 -33902.38735497
entropy T*S EENTRO = -0.02704556
eigenvalues EBANDS = -2582.07587993
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96041640 eV
energy without entropy = -444.93337084 energy(sigma->0) = -444.95140121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1800
total energy-change (2. order) :-0.1666641E-03 (-0.5942827E-05)
number of electron 325.9999860 magnetization
augmentation part 9.1768743 magnetization
Broyden mixing:
rms(total) = 0.18556E-02 rms(broyden)= 0.18533E-02
rms(prec ) = 0.19853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3081
4.4617 2.6272 2.6272 1.7492 1.1884 1.1884 1.1689 1.0802 1.0802 0.9041
0.9041 0.3096 0.9016 0.5380 0.5553 0.7460 0.7574 0.7574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38045.28228520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55500874
PAW double counting = 34574.85061518 -33905.19836964
entropy T*S EENTRO = -0.02706320
eigenvalues EBANDS = -2582.16120254
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96058306 eV
energy without entropy = -444.93351986 energy(sigma->0) = -444.95156200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1240
total energy-change (2. order) :-0.1030923E-03 (-0.1064952E-05)
number of electron 325.9999860 magnetization
augmentation part 9.1763488 magnetization
Broyden mixing:
rms(total) = 0.23432E-02 rms(broyden)= 0.23391E-02
rms(prec ) = 0.25650E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4130
5.8707 2.5388 2.5388 1.6211 1.5888 1.5888 1.1114 1.1114 1.2179 1.2179
0.8834 0.8834 0.9227 0.9227 0.3096 0.5384 0.5543 0.7585 0.6675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38045.21117682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55548998
PAW double counting = 34576.69068651 -33907.03841172
entropy T*S EENTRO = -0.02705600
eigenvalues EBANDS = -2582.23293170
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96068615 eV
energy without entropy = -444.93363015 energy(sigma->0) = -444.95166749
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1784
total energy-change (2. order) :-0.1084276E-03 (-0.5246475E-05)
number of electron 325.9999860 magnetization
augmentation part 9.1766708 magnetization
Broyden mixing:
rms(total) = 0.99515E-03 rms(broyden)= 0.98538E-03
rms(prec ) = 0.10818E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3886
6.0462 2.6638 2.6638 1.8676 1.8676 1.3265 1.0815 1.0815 1.0162 1.0162
0.9101 0.9101 0.3096 0.8283 0.8283 0.5381 0.5550 0.7276 0.7670 0.7670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38045.13034272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55596861
PAW double counting = 34575.75506387 -33906.10292209
entropy T*S EENTRO = -0.02703931
eigenvalues EBANDS = -2582.31423654
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96079458 eV
energy without entropy = -444.93375527 energy(sigma->0) = -444.95178148
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.1312591E-04 (-0.7154777E-06)
number of electron 325.9999860 magnetization
augmentation part 9.1766712 magnetization
Broyden mixing:
rms(total) = 0.71286E-03 rms(broyden)= 0.71271E-03
rms(prec ) = 0.79472E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
6.6541 2.6300 2.6300 2.0597 2.0597 0.9921 0.9921 1.1062 1.1062 1.1399
1.1399 1.1541 0.3096 0.8766 0.8766 0.8874 0.8874 0.5383 0.5546 0.7700
0.6996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38045.10029390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55567401
PAW double counting = 34576.28069223 -33906.62876836
entropy T*S EENTRO = -0.02704754
eigenvalues EBANDS = -2582.34377775
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96080771 eV
energy without entropy = -444.93376017 energy(sigma->0) = -444.95179186
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.2130158E-04 (-0.8654750E-06)
number of electron 325.9999860 magnetization
augmentation part 9.1766103 magnetization
Broyden mixing:
rms(total) = 0.52310E-03 rms(broyden)= 0.52227E-03
rms(prec ) = 0.59052E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4588
7.2533 2.7195 2.7195 2.3355 1.5006 1.3561 1.3561 1.0312 1.0312 1.1426
1.1426 0.3096 1.1481 0.8791 0.8791 0.9486 0.9486 0.5382 0.5547 0.7961
0.7961 0.7073
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38045.06244471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55557705
PAW double counting = 34576.12495711 -33906.47327975
entropy T*S EENTRO = -0.02706123
eigenvalues EBANDS = -2582.38129107
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96082901 eV
energy without entropy = -444.93376778 energy(sigma->0) = -444.95180860
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1008
total energy-change (2. order) :-0.1924545E-04 (-0.2658171E-06)
number of electron 325.9999860 magnetization
augmentation part 9.1767197 magnetization
Broyden mixing:
rms(total) = 0.26362E-03 rms(broyden)= 0.26193E-03
rms(prec ) = 0.29805E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
7.4691 3.0075 2.7409 2.5384 1.7231 1.7231 0.9779 0.9779 1.0938 1.0938
1.2423 1.2423 0.3096 0.8779 0.8779 1.0071 1.0071 0.5382 0.5547 0.8393
0.8393 0.8193 0.7063
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38045.00919018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55480282
PAW double counting = 34575.63104459 -33905.97924839
entropy T*S EENTRO = -0.02708993
eigenvalues EBANDS = -2582.43388076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96084825 eV
energy without entropy = -444.93375832 energy(sigma->0) = -444.95181828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1475739E-04 (-0.2930755E-06)
number of electron 325.9999860 magnetization
augmentation part 9.1768083 magnetization
Broyden mixing:
rms(total) = 0.29284E-03 rms(broyden)= 0.29260E-03
rms(prec ) = 0.31668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4590
7.6049 3.2249 2.6308 2.4858 1.4958 1.4958 1.4049 1.4049 1.0160 1.0160
1.0883 1.0883 0.3096 0.8790 0.8790 0.9439 0.9439 0.8435 0.8435 0.5383
0.5546 0.8780 0.7229 0.7229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38044.95688129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55427975
PAW double counting = 34575.19047030 -33905.53857711
entropy T*S EENTRO = -0.02710428
eigenvalues EBANDS = -2582.48576399
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96086301 eV
energy without entropy = -444.93375873 energy(sigma->0) = -444.95182825
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.2608082E-05 (-0.7052328E-07)
number of electron 325.9999860 magnetization
augmentation part 9.1768083 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23340.42083939
-Hartree energ DENC = -38044.94755097
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.55441556
PAW double counting = 34575.38174141 -33905.72993009
entropy T*S EENTRO = -0.02709941
eigenvalues EBANDS = -2582.49515571
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.96086562 eV
energy without entropy = -444.93376621 energy(sigma->0) = -444.95183248
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.9892 0.7215 0.5201 0.7089 0.7167
(the norm of the test charge is 1.0000)
1 -89.5181 2 -89.5535 3 -89.5189 4 -89.5381 5 -89.7517
6 -89.7154 7 -89.4050 8 -89.8719 9 -89.4158 10 -89.8649
11 -91.3338 12 -89.4948 13 -89.5368 14 -89.5100 15 -89.5981
16 -89.6592 17 -89.7228 18 -89.5072 19 -89.8581 20 -89.5285
21 -89.8689 22 -89.5161 23 -89.5779 24 -89.5194 25 -89.5233
26 -89.8902 27 -89.7148 28 -89.3771 29 -89.8758 30 -89.4064
31 -89.8672 32 -89.5017 33 -89.5396 34 -89.5019 35 -89.5815
36 -89.6213 37 -89.8857 38 -89.5547 39 -89.8578 40 -89.5694
41 -89.8695 42 -91.1666 43 -76.7213 44 -76.5592 45 -76.6693
46 -76.6700 47 -76.4624 48 -76.4064 49 -76.6695 50 -76.6714
51 -76.4633 52 -76.5166 53 -76.6633 54 -76.6695 55 -76.5402
56 -76.7840 57 -76.6705 58 -76.6647 59 -39.7745 60 -39.9751
61 -40.0050 62 -39.6918 63 -40.7173 64 -40.0024 65 -39.9792
66 -40.4897 67 -39.6719 68 -39.9848 69 -40.0026 70 -39.7648
71 -40.0045 72 -39.9727 73 -38.4845 74 -70.2486 75 -81.2365
76 -81.0977 77 -81.0287 78 -81.5878 79 -78.4409 80 -80.3517
E-fermi : -0.4199 XC(G=0): -5.5300 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.7681 2.00000
2 -25.5372 2.00000
3 -25.1746 2.00000
4 -25.0209 2.00000
5 -23.6444 2.00000
6 -22.7018 2.00000
7 -21.4050 2.00000
8 -21.3615 2.00000
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10 -20.8740 2.00000
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18 -20.7330 2.00000
19 -20.7220 2.00000
20 -20.4338 2.00000
21 -20.3735 2.00000
22 -20.1814 2.00000
23 -16.3402 2.00000
24 -12.0585 2.00000
25 -11.4136 2.00000
26 -11.1090 2.00000
27 -10.9857 2.00000
28 -10.8307 2.00000
29 -10.7123 2.00000
30 -10.4780 2.00000
31 -10.4390 2.00000
32 -10.3538 2.00000
33 -10.2640 2.00000
34 -10.0642 2.00000
35 -10.0485 2.00000
36 -9.9428 2.00000
37 -9.9357 2.00000
38 -9.8612 2.00000
39 -9.7743 2.00000
40 -9.7609 2.00000
41 -9.5622 2.00000
42 -9.4409 2.00000
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50 -8.7841 2.00000
51 -8.6867 2.00000
52 -8.4852 2.00000
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54 -8.3047 2.00000
55 -8.2423 2.00000
56 -8.1335 2.00000
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62 -7.5044 2.00000
63 -7.4709 2.00000
64 -7.3957 2.00000
65 -7.3372 2.00000
66 -7.3190 2.00000
67 -7.3032 2.00000
68 -6.9650 2.00000
69 -6.8263 2.00000
70 -6.7651 2.00000
71 -6.7215 2.00000
72 -6.6665 2.00000
73 -6.5832 2.00000
74 -6.5598 2.00000
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76 -6.4601 2.00000
77 -6.4556 2.00000
78 -6.3514 2.00000
79 -6.2572 2.00000
80 -6.1671 2.00000
81 -6.1371 2.00000
82 -6.0720 2.00000
83 -6.0381 2.00000
84 -5.9126 2.00000
85 -5.8919 2.00000
86 -5.7257 2.00000
87 -5.6563 2.00000
88 -5.5169 2.00000
89 -5.4930 2.00000
90 -5.4752 2.00000
91 -5.4118 2.00000
92 -5.3915 2.00000
93 -5.3653 2.00000
94 -5.2782 2.00000
95 -5.2641 2.00000
96 -5.1020 2.00000
97 -5.0772 2.00000
98 -4.9281 2.00000
99 -4.8654 2.00000
100 -4.7467 2.00000
101 -4.6991 2.00000
102 -4.6922 2.00000
103 -4.6764 2.00000
104 -4.6225 2.00000
105 -4.5656 2.00000
106 -4.5230 2.00000
107 -4.4705 2.00000
108 -4.4191 2.00000
109 -4.4023 2.00000
110 -4.3918 2.00000
111 -4.3328 2.00000
112 -4.3133 2.00000
113 -4.2934 2.00000
114 -4.2188 2.00000
115 -4.1810 2.00000
116 -4.1756 2.00000
117 -4.1335 2.00000
118 -4.1129 2.00000
119 -3.9610 2.00000
120 -3.9124 2.00000
121 -3.8801 2.00000
122 -3.8169 2.00000
123 -3.7980 2.00000
124 -3.7853 2.00000
125 -3.7731 2.00000
126 -3.5456 2.00000
127 -3.4671 2.00000
128 -3.4274 2.00000
129 -3.4203 2.00000
130 -3.3651 2.00000
131 -3.2740 2.00000
132 -3.2318 2.00000
133 -3.1951 2.00000
134 -3.1717 2.00000
135 -3.1624 2.00000
136 -2.8913 2.00000
137 -2.8613 2.00000
138 -2.7307 2.00000
139 -2.6355 2.00000
140 -2.4517 2.00000
141 -2.3767 2.00000
142 -2.3705 2.00000
143 -2.2620 2.00000
144 -2.1615 2.00000
145 -2.0496 2.00000
146 -2.0410 2.00000
147 -2.0121 2.00000
148 -1.9962 2.00000
149 -1.9537 2.00000
150 -1.9338 2.00000
151 -1.9061 2.00000
152 -1.8739 2.00000
153 -1.8316 2.00000
154 -1.8137 2.00000
155 -1.6630 2.00000
156 -1.6378 2.00000
157 -1.5592 2.00000
158 -1.4766 2.00000
159 -1.3625 2.00000
160 -1.1435 2.00000
161 -0.9745 2.00063
162 -0.6963 2.06481
163 -0.3829 0.69338
164 -0.3235 0.28021
165 0.6062 -0.00000
166 0.9339 -0.00000
167 0.9378 -0.00000
168 0.9861 -0.00000
169 0.9989 -0.00000
170 1.0027 -0.00000
171 1.1690 -0.00000
172 1.1967 -0.00000
173 1.2333 -0.00000
174 1.2885 -0.00000
175 1.3257 -0.00000
176 1.4913 -0.00000
177 1.5188 -0.00000
178 1.6737 -0.00000
179 1.8011 -0.00000
180 1.8620 -0.00000
181 1.9846 -0.00000
182 1.9942 -0.00000
183 2.3584 -0.00000
184 2.3644 -0.00000
185 2.4442 -0.00000
186 2.4962 -0.00000
187 2.5398 -0.00000
188 2.5576 -0.00000
189 2.6734 -0.00000
190 2.7178 -0.00000
191 2.7483 -0.00000
192 2.7734 -0.00000
193 2.7955 -0.00000
194 2.8141 -0.00000
195 2.8527 -0.00000
196 3.1013 -0.00000
197 3.1149 -0.00000
198 3.1695 -0.00000
199 3.2768 -0.00000
200 3.3839 -0.00000
201 3.4352 -0.00000
202 3.4685 -0.00000
203 3.5035 -0.00000
204 3.5130 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.7658 2.00000
2 -25.5384 2.00000
3 -25.1740 2.00000
4 -25.0203 2.00000
5 -23.6438 2.00000
6 -22.7009 2.00000
7 -21.2481 2.00000
8 -21.2458 2.00000
9 -21.2148 2.00000
10 -21.2126 2.00000
11 -21.1865 2.00000
12 -21.1385 2.00000
13 -20.8539 2.00000
14 -20.8103 2.00000
15 -20.7311 2.00000
16 -20.7218 2.00000
17 -20.5547 2.00000
18 -20.5522 2.00000
19 -20.5156 2.00000
20 -20.5122 2.00000
21 -20.3689 2.00000
22 -20.3154 2.00000
23 -16.3390 2.00000
24 -11.5360 2.00000
25 -11.5249 2.00000
26 -10.9636 2.00000
27 -10.9553 2.00000
28 -10.9065 2.00000
29 -10.6693 2.00000
30 -10.5544 2.00000
31 -10.5365 2.00000
32 -10.5212 2.00000
33 -10.4353 2.00000
34 -10.3444 2.00000
35 -10.2901 2.00000
36 -10.1419 2.00000
37 -10.0296 2.00000
38 -10.0031 2.00000
39 -9.9980 2.00000
40 -9.7423 2.00000
41 -9.5473 2.00000
42 -9.5063 2.00000
43 -9.3490 2.00000
44 -9.3178 2.00000
45 -9.2347 2.00000
46 -9.1645 2.00000
47 -9.1472 2.00000
48 -9.0820 2.00000
49 -9.0788 2.00000
50 -8.8034 2.00000
51 -8.4765 2.00000
52 -8.3883 2.00000
53 -8.2298 2.00000
54 -8.1546 2.00000
55 -8.1515 2.00000
56 -8.0837 2.00000
57 -8.0236 2.00000
58 -7.8793 2.00000
59 -7.7901 2.00000
60 -7.6597 2.00000
61 -7.5023 2.00000
62 -7.3900 2.00000
63 -7.2557 2.00000
64 -7.2412 2.00000
65 -7.2064 2.00000
66 -7.1876 2.00000
67 -7.1344 2.00000
68 -7.1188 2.00000
69 -6.9146 2.00000
70 -6.6415 2.00000
71 -6.5688 2.00000
72 -6.5147 2.00000
73 -6.3956 2.00000
74 -6.3816 2.00000
75 -6.2661 2.00000
76 -6.2504 2.00000
77 -6.1489 2.00000
78 -6.0879 2.00000
79 -6.0618 2.00000
80 -5.9553 2.00000
81 -5.9063 2.00000
82 -5.7354 2.00000
83 -5.7111 2.00000
84 -5.6427 2.00000
85 -5.6048 2.00000
86 -5.5788 2.00000
87 -5.5291 2.00000
88 -5.4969 2.00000
89 -5.4003 2.00000
90 -5.3898 2.00000
91 -5.2800 2.00000
92 -5.2240 2.00000
93 -5.1997 2.00000
94 -5.1562 2.00000
95 -5.1266 2.00000
96 -5.0740 2.00000
97 -5.0656 2.00000
98 -5.0551 2.00000
99 -4.9237 2.00000
100 -4.8845 2.00000
101 -4.8686 2.00000
102 -4.8299 2.00000
103 -4.7233 2.00000
104 -4.7007 2.00000
105 -4.6888 2.00000
106 -4.6064 2.00000
107 -4.5956 2.00000
108 -4.5476 2.00000
109 -4.4874 2.00000
110 -4.4366 2.00000
111 -4.3697 2.00000
112 -4.3621 2.00000
113 -4.3385 2.00000
114 -4.3047 2.00000
115 -4.2229 2.00000
116 -4.1861 2.00000
117 -4.1490 2.00000
118 -4.0333 2.00000
119 -4.0169 2.00000
120 -3.9902 2.00000
121 -3.9687 2.00000
122 -3.8405 2.00000
123 -3.8145 2.00000
124 -3.7854 2.00000
125 -3.6796 2.00000
126 -3.6734 2.00000
127 -3.6379 2.00000
128 -3.6168 2.00000
129 -3.5414 2.00000
130 -3.5235 2.00000
131 -3.4050 2.00000
132 -3.3622 2.00000
133 -3.1914 2.00000
134 -3.1490 2.00000
135 -3.0824 2.00000
136 -3.0653 2.00000
137 -2.9881 2.00000
138 -2.9560 2.00000
139 -2.8113 2.00000
140 -2.7998 2.00000
141 -2.7852 2.00000
142 -2.7409 2.00000
143 -2.7313 2.00000
144 -2.6459 2.00000
145 -2.6322 2.00000
146 -2.6048 2.00000
147 -2.4637 2.00000
148 -2.4012 2.00000
149 -2.3601 2.00000
150 -2.0323 2.00000
151 -2.0226 2.00000
152 -1.9352 2.00000
153 -1.9194 2.00000
154 -1.9010 2.00000
155 -1.8843 2.00000
156 -1.7370 2.00000
157 -1.7289 2.00000
158 -1.6489 2.00000
159 -1.6363 2.00000
160 -1.5874 2.00000
161 -1.5688 2.00000
162 -1.4354 2.00000
163 -1.4234 2.00000
164 -0.3297 0.31607
165 0.6633 -0.00000
166 0.6841 -0.00000
167 1.1426 -0.00000
168 1.1560 -0.00000
169 1.8040 -0.00000
170 1.8416 -0.00000
171 1.8911 -0.00000
172 1.9035 -0.00000
173 1.9154 -0.00000
174 1.9588 -0.00000
175 2.0847 -0.00000
176 2.0870 -0.00000
177 2.2772 -0.00000
178 2.2984 -0.00000
179 2.4611 -0.00000
180 2.4777 -0.00000
181 2.5410 -0.00000
182 2.5516 -0.00000
183 2.6607 -0.00000
184 2.6681 -0.00000
185 2.6788 -0.00000
186 2.6936 -0.00000
187 2.6963 -0.00000
188 2.6995 -0.00000
189 2.8870 -0.00000
190 2.8907 -0.00000
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192 2.9535 -0.00000
193 3.1022 -0.00000
194 3.1324 -0.00000
195 3.6253 -0.00000
196 3.6365 -0.00000
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198 3.7008 -0.00000
199 3.7600 -0.00000
200 3.7833 -0.00000
201 3.8015 -0.00000
202 3.8077 -0.00000
203 3.8984 -0.00000
204 3.9117 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.7675 2.00000
2 -25.5367 2.00000
3 -25.1743 2.00000
4 -25.0205 2.00000
5 -23.6439 2.00000
6 -22.7012 2.00000
7 -21.3884 2.00000
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10 -20.8730 2.00000
11 -20.8727 2.00000
12 -20.8725 2.00000
13 -20.8722 2.00000
14 -20.8672 2.00000
15 -20.7856 2.00000
16 -20.7582 2.00000
17 -20.7425 2.00000
18 -20.7341 2.00000
19 -20.7165 2.00000
20 -20.4109 2.00000
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25 -11.7801 2.00000
26 -11.2209 2.00000
27 -11.1778 2.00000
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31 -10.3301 2.00000
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34 -10.0154 2.00000
35 -9.9404 2.00000
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106 -4.6153 2.00000
107 -4.4872 2.00000
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112 -4.2814 2.00000
113 -4.2474 2.00000
114 -4.2370 2.00000
115 -4.2170 2.00000
116 -4.1968 2.00000
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118 -4.0661 2.00000
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120 -4.0184 2.00000
121 -3.9212 2.00000
122 -3.8139 2.00000
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125 -3.3513 2.00000
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127 -3.2930 2.00000
128 -3.2791 2.00000
129 -3.1804 2.00000
130 -3.1613 2.00000
131 -3.1306 2.00000
132 -3.1228 2.00000
133 -3.1147 2.00000
134 -3.0964 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 29460.98141-35038.30316 28917.67690 143.48603 -40.18034 -3.22229
Hartree 33896.22253-28733.38265 32882.01204 67.05393 -13.03170 11.94764
E(xc) -1328.16381 -1329.23244 -1327.05455 0.29648 -0.08380 -0.08481
Local -67622.16652 59505.87225-66019.06872 -205.28977 40.80904 -18.20846
n-local 897.65315 904.67414 908.39888 1.13198 -2.03927 0.59859
augment -23.38840 -19.92616 -24.69148 -0.81531 1.18652 2.09324
Kinetic 4571.14147 4546.47110 4495.76608 -6.59613 12.70369 6.79848
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.1635259 -19.2702662 -22.4041891 -0.7327952 -0.6358530 -0.0776016
in kB -2.4098386 -14.6792639 -17.0665523 -0.5582121 -0.4843656 -0.0591136
external PRESSURE = -11.3852182 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.261E+02 0.623E+03 -.506E+02 -.498E+02 -.643E+03 0.566E+02 0.237E+02 0.206E+02 -.598E+01 -.101E-03 0.108E-02 0.419E-04
0.406E+02 -.854E+02 0.317E+02 -.457E+02 0.863E+02 -.363E+02 0.510E+01 -.907E+00 0.454E+01 -.714E-04 -.200E-03 -.281E-04
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.798E+00 -.467E+01 -.456E-04 0.220E-03 -.578E-04
-.417E+02 0.110E+03 0.312E+02 0.470E+02 -.111E+03 -.359E+02 -.530E+01 0.848E+00 0.470E+01 -.625E-04 0.720E-04 0.438E-04
0.417E+02 -.843E+02 -.287E+02 -.469E+02 0.853E+02 0.332E+02 0.515E+01 -.102E+01 -.444E+01 -.824E-04 -.170E-03 0.114E-03
0.393E+02 -.111E+03 0.202E+02 -.445E+02 0.117E+03 -.265E+02 0.433E+01 -.561E+01 0.561E+01 -.118E-03 -.131E-04 -.208E-03
-.416E+02 0.110E+03 -.309E+02 0.469E+02 -.111E+03 0.356E+02 -.529E+01 0.849E+00 -.470E+01 0.173E-06 0.785E-04 0.508E-04
-.413E+02 0.109E+03 0.302E+02 0.465E+02 -.110E+03 -.349E+02 -.528E+01 0.866E+00 0.464E+01 -.493E-04 0.221E-03 0.215E-04
-.351E+02 -.115E+03 0.257E+02 0.407E+02 0.121E+03 -.262E+02 -.553E+01 -.607E+01 0.376E+00 0.118E-03 -.728E-04 -.107E-04
0.359E+02 -.812E+02 0.307E+02 -.410E+02 0.820E+02 -.351E+02 0.503E+01 -.797E+00 0.447E+01 -.166E-03 -.159E-03 -.102E-03
-.413E+02 0.110E+03 -.310E+02 0.465E+02 -.111E+03 0.357E+02 -.527E+01 0.817E+00 -.468E+01 -.628E-04 0.217E-03 -.748E-04
-.416E+02 0.110E+03 0.311E+02 0.468E+02 -.111E+03 -.358E+02 -.529E+01 0.858E+00 0.470E+01 -.270E-05 0.729E-04 -.366E-06
0.356E+02 -.839E+02 -.340E+02 -.408E+02 0.848E+02 0.386E+02 0.513E+01 -.927E+00 -.456E+01 -.138E-03 -.183E-03 0.111E-03
-.417E+02 0.110E+03 -.310E+02 0.470E+02 -.111E+03 0.357E+02 -.530E+01 0.836E+00 -.470E+01 -.286E-04 0.770E-04 0.182E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.110E+03 -.351E+02 -.527E+01 0.824E+00 0.465E+01 -.333E-04 0.224E-03 0.794E-05
0.106E+02 -.565E+02 -.381E+01 -.105E+02 0.504E+02 0.305E+01 -.197E+00 0.690E+01 0.961E+00 -.211E-04 0.176E-03 0.509E-04
0.519E+02 -.498E+03 -.846E+02 -.586E+02 0.508E+03 0.926E+02 0.695E+01 -.928E+01 -.851E+01 -.554E-03 -.603E-03 0.433E-03
-.208E+03 -.783E+03 -.894E+02 0.251E+03 0.799E+03 0.817E+02 -.439E+02 -.165E+02 0.779E+01 -.197E-03 -.959E-03 -.320E-03
0.548E+02 -.780E+03 0.352E+03 -.563E+02 0.795E+03 -.398E+03 0.141E+01 -.148E+02 0.470E+02 0.333E-03 -.951E-03 0.396E-03
0.540E+02 -.794E+03 -.328E+03 -.678E+02 0.811E+03 0.371E+03 0.139E+02 -.172E+02 -.434E+02 -.293E-03 -.682E-03 -.173E-03
0.170E+03 -.756E+03 0.506E+01 -.205E+03 0.767E+03 0.813E+01 0.361E+02 -.115E+02 -.136E+02 0.410E-03 -.108E-02 -.154E-03
0.407E+02 -.849E+03 -.648E+02 -.419E+02 0.896E+03 0.710E+02 0.118E+01 -.479E+02 -.623E+01 0.212E-03 0.134E-03 -.185E-03
-.203E+03 -.839E+03 0.275E+03 0.217E+03 0.850E+03 -.289E+03 -.131E+02 -.116E+02 0.146E+02 -.130E-02 -.957E-03 0.108E-02
-----------------------------------------------------------------------------------------------
-.773E+02 0.373E+02 0.314E+02 0.114E-12 -.216E-11 -.568E-13 0.774E+02 -.373E+02 -.314E+02 -.406E-02 -.207E-01 0.778E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50561 7.78901 0.68225 -0.001527 0.003122 -0.004161
6.50974 9.75614 4.81713 -0.007056 0.000915 -0.029972
0.75746 7.78286 2.08595 0.002110 -0.000824 0.005328
0.75763 9.71055 3.44195 0.000850 0.003140 0.022491
6.57533 13.72300 4.73727 -0.097859 -0.188972 -0.085869
0.78736 13.61170 3.32057 0.034056 0.039045 0.088504
6.49343 11.62243 0.71997 0.059293 -0.027855 -0.027611
6.47758 5.81639 4.79021 0.001499 -0.000256 0.004478
0.76114 11.61167 2.07914 0.007661 0.015820 -0.012067
0.72892 5.79716 3.40296 0.000970 0.002605 -0.006526
2.49033 16.66656 5.66001 -0.398397 -0.481922 0.005538
6.50868 7.79907 6.12260 0.000341 -0.005228 0.000597
6.50822 9.73199 10.17841 0.002425 -0.012514 -0.027785
0.75928 7.82087 7.52166 0.002025 -0.013561 -0.007520
0.76630 9.80352 8.80748 -0.005364 -0.008196 0.068583
6.50817 13.60389 10.28252 0.145894 0.048607 0.012870
0.76508 13.73358 8.93859 0.067154 -0.309045 -0.004489
6.52002 11.75312 6.08581 -0.000978 0.014489 0.007785
6.47806 5.79681 10.21388 -0.001089 0.002878 0.005355
0.76504 11.77640 7.48357 0.004461 0.294154 0.154758
0.73148 5.82394 8.83243 0.000605 -0.010499 0.001163
2.67429 7.78880 0.68350 0.002884 0.001532 -0.004221
2.67859 9.74549 4.80779 0.003740 0.051102 -0.016329
4.59029 7.79320 2.08582 0.002817 -0.007000 0.008734
4.59798 9.71938 3.44631 0.000637 -0.045184 0.035199
2.70276 13.66824 4.68964 0.105878 0.041417 -0.008098
4.65207 13.66709 3.36201 -0.044080 0.042417 0.067623
2.70178 11.62034 0.73694 -0.041332 -0.005226 -0.022426
2.64489 5.80923 4.78819 -0.000924 0.008028 0.008581
4.60668 11.64844 2.13295 0.012731 -0.029052 -0.099101
4.56160 5.80526 3.40384 0.002092 0.008739 -0.011606
2.67175 7.79198 6.12165 0.004723 0.007904 -0.007683
2.68455 9.73381 10.18440 -0.002458 0.004010 -0.019419
4.58987 7.80720 7.51315 0.000330 0.004347 0.007039
4.59561 9.78457 8.80136 -0.000048 0.002505 0.028669
2.68838 13.59781 10.30160 -0.176661 -0.036363 0.060567
4.58908 13.67030 8.93994 -0.073587 -0.038292 -0.135459
2.68772 11.73299 6.09958 -0.031954 0.141609 -0.014520
2.64668 5.79686 10.21564 0.000344 0.000295 0.006720
4.60584 11.76974 7.49080 0.001330 -0.027738 0.039863
4.56186 5.81536 8.83150 -0.001259 -0.003171 -0.005766
4.63583 16.70117 8.05528 0.021232 0.038399 -0.104490
2.72011 15.05732 5.61999 -0.166135 -0.123985 -0.004908
0.85834 14.93704 2.28342 0.023811 0.014888 0.033837
2.56176 4.50699 5.85998 0.006840 0.002801 0.000523
0.64362 4.48685 2.34067 0.007004 -0.001527 0.001427
2.78441 14.91998 0.50285 0.082789 0.014080 -0.019774
0.96761 15.25029 8.35077 0.960108 -0.593104 0.697423
2.56065 4.49024 0.44500 0.006037 0.000060 -0.003221
0.64640 4.53873 7.74037 0.006321 -0.002802 0.001292
6.58456 15.02411 5.76853 -0.137045 -0.134188 0.054786
4.70474 14.96750 2.29379 0.054439 -0.021496 0.038839
6.39172 4.51604 5.86407 0.006935 -0.003379 0.000572
4.47819 4.49626 2.33989 0.006080 0.000249 0.001612
6.60881 14.93655 0.47473 -0.017564 0.007150 -0.021413
4.54039 15.08105 8.05003 0.132818 0.190317 0.104784
6.39300 4.49072 0.44374 0.007715 0.001687 -0.004354
4.47657 4.52666 7.74368 0.007710 -0.003954 0.002431
0.09780 15.03517 1.62736 -0.046447 -0.018054 -0.029013
7.15218 4.43461 6.51673 -0.002129 0.006571 -0.002497
1.40272 4.39916 1.68886 -0.003512 0.005677 0.001946
2.01549 15.03437 1.14638 -0.014378 -0.001916 0.008809
0.49260 15.81624 7.75450 -0.867511 0.510498 -0.652535
7.15174 4.40278 1.09610 -0.003352 0.003877 -0.002627
1.40903 4.44737 7.09163 -0.003088 0.004241 0.000763
7.25743 15.72561 5.70169 0.008036 0.174345 -0.129748
3.94092 15.05035 1.63464 -0.047548 -0.025922 0.033644
3.32106 4.42324 6.51322 0.000337 0.009032 -0.002927
5.23676 4.40708 1.68760 -0.002800 0.007875 0.002641
5.85044 15.03764 1.13099 -0.067069 0.047082 0.060061
3.31994 4.40419 1.09680 -0.004522 0.005162 -0.001329
5.23822 4.44129 7.09277 -0.002355 0.002629 0.001504
3.35263 18.98839 7.05911 -0.073058 0.808144 0.199824
3.55603 17.35081 6.83311 0.274340 0.508418 -0.522644
6.13964 17.19529 7.79727 -0.501904 -0.127294 0.085834
2.41715 17.14146 4.14010 -0.100420 0.250544 0.334064
4.18110 17.25046 9.49131 0.114229 -0.084409 -0.490900
0.94856 16.91543 6.21670 0.803052 0.024490 -0.409554
3.32248 19.95921 7.19224 -0.064313 -0.458046 -0.005084
4.45231 17.96214 5.47789 0.013040 -0.525923 0.650583
-----------------------------------------------------------------------------------
total drift: 0.058624 -0.000697 0.040997
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -444.9608656191 eV
energy without entropy= -444.9337662073 energy(sigma->0) = -444.95183248
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.926 0.057 1.706
2 0.723 0.929 0.061 1.713
3 0.724 0.926 0.057 1.707
4 0.723 0.932 0.062 1.717
5 0.704 0.924 0.162 1.789
6 0.708 0.931 0.152 1.791
7 0.725 0.941 0.060 1.726
8 0.706 0.915 0.148 1.769
9 0.724 0.941 0.060 1.725
10 0.706 0.917 0.148 1.771
11 0.619 0.919 0.458 1.997
12 0.725 0.928 0.057 1.710
13 0.723 0.930 0.062 1.715
14 0.725 0.925 0.057 1.707
15 0.723 0.920 0.060 1.703
16 0.710 0.932 0.151 1.794
17 0.703 0.915 0.171 1.789
18 0.724 0.924 0.056 1.705
19 0.706 0.917 0.148 1.772
20 0.725 0.914 0.055 1.693
21 0.706 0.915 0.148 1.770
22 0.724 0.926 0.057 1.707
23 0.723 0.926 0.061 1.710
24 0.724 0.926 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.910 0.156 1.771
27 0.709 0.923 0.151 1.782
28 0.725 0.942 0.060 1.726
29 0.706 0.915 0.148 1.769
30 0.725 0.941 0.059 1.725
31 0.706 0.916 0.148 1.770
32 0.725 0.927 0.057 1.709
33 0.723 0.929 0.062 1.713
34 0.725 0.926 0.057 1.708
35 0.723 0.923 0.060 1.706
36 0.709 0.931 0.152 1.792
37 0.705 0.917 0.158 1.781
38 0.723 0.922 0.056 1.701
39 0.706 0.917 0.148 1.772
40 0.723 0.920 0.056 1.699
41 0.706 0.915 0.148 1.770
42 0.620 0.934 0.470 2.024
43 1.237 2.967 0.005 4.210
44 1.247 2.936 0.009 4.192
45 1.247 2.932 0.009 4.188
46 1.247 2.931 0.009 4.187
47 1.247 2.937 0.009 4.193
48 1.237 2.976 0.009 4.223
49 1.247 2.931 0.009 4.187
50 1.247 2.932 0.009 4.188
51 1.244 2.945 0.010 4.199
52 1.247 2.934 0.009 4.190
53 1.247 2.932 0.009 4.188
54 1.247 2.931 0.009 4.187
55 1.248 2.934 0.009 4.191
56 1.238 2.966 0.005 4.209
57 1.247 2.931 0.009 4.187
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.137 0.006 0.000 0.143
63 0.155 0.007 0.000 0.162
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.149 0.006 0.000 0.155
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.138 0.006 0.000 0.144
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.133 0.007 0.000 0.140
74 1.012 2.026 0.009 3.047
75 1.475 3.745 0.006 5.225
76 1.476 3.745 0.006 5.227
77 1.476 3.740 0.006 5.222
78 1.473 3.745 0.004 5.222
79 1.471 3.741 0.007 5.219
80 1.499 3.593 0.003 5.096
--------------------------------------------------
tot 61.81 110.31 4.96 177.08
total amount of memory used by VASP MPI-rank0 810207. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9192. kBytes
fftplans : 75476. kBytes
grid : 187729. kBytes
one-center: 245. kBytes
wavefun : 507565. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 820.673
User time (sec): 818.881
System time (sec): 1.792
Elapsed time (sec): 820.754
Maximum memory used (kb): 1589208.
Average memory used (kb): N/A
Minor page faults: 175075
Major page faults: 0
Voluntary context switches: 8836