iterations/neb0_image08_iter37_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 16:31:39
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 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 25 2.35 12 2.35 4 2.35 18 2.36
3 0.099 0.307 0.193- 4 2.35 1 2.38 22 2.38 10 2.38
4 0.099 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.858 0.542 0.439- 51 1.65 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.306- 44 1.68 9 2.36 5 2.37 26 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.36 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.348 0.662 0.518- 76 1.62 43 1.68 78 1.72 80 1.72 74 1.74
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.384 0.939- 7 2.34 35 2.35 15 2.36 1 2.36
14 0.100 0.309 0.694- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.100 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.537 0.951- 55 1.67 7 2.35 17 2.37 37 2.39
17 0.102 0.542 0.822- 48 1.63 16 2.37 36 2.38 20 2.39
18 0.851 0.464 0.561- 2 2.36 5 2.38 20 2.38 40 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.466 0.691- 18 2.38 38 2.38 15 2.39 17 2.39
21 0.096 0.230 0.815- 50 1.69 19 2.36 39 2.36 14 2.39
22 0.349 0.308 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.350 0.385 0.444- 25 2.35 4 2.36 32 2.36 38 2.38
24 0.599 0.308 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.600 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.354 0.542 0.435- 43 1.62 27 2.36 6 2.37 38 2.39
27 0.607 0.540 0.310- 52 1.68 26 2.36 30 2.37 5 2.38
28 0.353 0.459 0.068- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.345 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.602 0.460 0.197- 25 2.34 7 2.36 28 2.37 27 2.37
31 0.596 0.230 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.36 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.600 0.387 0.812- 13 2.35 33 2.36 34 2.36 40 2.37
36 0.352 0.537 0.953- 47 1.67 28 2.34 37 2.38 17 2.38
37 0.600 0.541 0.821- 56 1.63 36 2.38 40 2.38 16 2.39
38 0.351 0.465 0.561- 23 2.38 40 2.38 20 2.38 26 2.39
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.593 0.661 0.746- 77 1.59 75 1.60 56 1.65 74 1.69
43 0.358 0.596 0.516- 26 1.62 11 1.68
44 0.113 0.589 0.209- 59 1.01 6 1.68
45 0.335 0.178 0.541- 68 1.00 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.116 0.604 0.779- 63 0.98 17 1.63
49 0.335 0.178 0.041- 71 1.00 39 1.69
50 0.085 0.180 0.714- 65 1.01 21 1.69
51 0.868 0.592 0.536- 66 0.98 5 1.65
52 0.615 0.591 0.211- 67 1.01 27 1.68
53 0.834 0.178 0.541- 60 1.01 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.01 16 1.67
56 0.597 0.596 0.745- 37 1.63 42 1.65
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.584 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.150- 44 1.01
60 0.934 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 0.092 0.625 0.706- 48 0.98
64 0.934 0.174 0.101- 57 1.00
65 0.184 0.176 0.654- 50 1.01
66 0.948 0.622 0.528- 51 0.98
67 0.515 0.595 0.152- 52 1.01
68 0.434 0.175 0.601- 45 1.00
69 0.684 0.174 0.156- 54 1.00
70 0.763 0.594 0.105- 55 1.01
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.175 0.654- 58 1.01
73 0.440 0.751 0.653- 79 0.98
74 0.441 0.688 0.651- 42 1.69 11 1.74
75 0.789 0.679 0.720- 42 1.60
76 0.275 0.680 0.385- 11 1.62
77 0.548 0.680 0.883- 42 1.59
78 0.141 0.665 0.578- 11 1.72
79 0.436 0.790 0.660- 73 0.98
80 0.558 0.676 0.470- 11 1.72
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)
0.849322120 0.307762700 0.062672980
0.849898980 0.385225530 0.444378820
0.099226040 0.307493040 0.192616980
0.099215220 0.383513660 0.317671200
0.858467370 0.542175780 0.438533430
0.104480480 0.537964490 0.306382280
0.848270060 0.458838210 0.066285650
0.845624640 0.229813930 0.442179120
0.099655760 0.458674560 0.192765720
0.095395680 0.229070580 0.313727510
0.348483280 0.662028360 0.517991480
0.849789030 0.308060130 0.564980060
0.849547210 0.384399790 0.939034960
0.099528030 0.309210720 0.694417460
0.100259130 0.387700800 0.813068870
0.851597810 0.537211720 0.950668820
0.101990330 0.542313350 0.822221670
0.850899360 0.464243290 0.560530440
0.845635900 0.229086820 0.942583770
0.100580130 0.466297260 0.691190620
0.095765350 0.230206960 0.814926570
0.349298660 0.307783120 0.062774120
0.349734350 0.385264530 0.443612390
0.599373300 0.307941110 0.192569760
0.600360070 0.383839740 0.318234590
0.354498090 0.542057000 0.434918480
0.606746560 0.540382930 0.310384920
0.352921640 0.458810150 0.068253700
0.345347700 0.229559660 0.441980150
0.602140160 0.460236240 0.197475360
0.595565520 0.229505120 0.313884310
0.348960710 0.307928890 0.564694710
0.350690830 0.384616340 0.939716210
0.599254290 0.308523540 0.693567640
0.600020870 0.386566750 0.812345160
0.351967310 0.536942390 0.952616940
0.600156960 0.540813910 0.820883870
0.351031180 0.464688840 0.560884490
0.345785610 0.229085800 0.942716820
0.601097020 0.464713440 0.691369380
0.595629540 0.229819870 0.814682790
0.593134200 0.661396570 0.745900440
0.357738030 0.595628570 0.516084600
0.112651180 0.589445910 0.209141200
0.334613360 0.178092360 0.540527780
0.084295790 0.177340620 0.215948420
0.363914260 0.589174470 0.046616300
0.116250210 0.603911960 0.779311390
0.334518540 0.177573400 0.041069500
0.084660240 0.179616270 0.714004800
0.867939930 0.591838960 0.536218850
0.615278310 0.591222970 0.211497960
0.834372830 0.178428640 0.540910300
0.584737490 0.177841780 0.215911280
0.861431310 0.589834170 0.043884170
0.597312650 0.596241060 0.744755200
0.834587140 0.177575520 0.040912220
0.584477360 0.178985480 0.714417540
0.012548410 0.594033410 0.149580550
0.933542500 0.175197990 0.601157800
0.183301570 0.173801330 0.155812040
0.263444750 0.593957080 0.106348900
0.091802860 0.625116080 0.705538500
0.933567240 0.173962790 0.101064460
0.184211950 0.175833160 0.654233460
0.948488110 0.621917530 0.528046970
0.514525940 0.594947170 0.151835440
0.433675700 0.174690960 0.600773510
0.683685140 0.174236740 0.155743500
0.762783410 0.594367500 0.105165870
0.433536790 0.174085640 0.101219130
0.683825820 0.175488140 0.654377190
0.439563700 0.751393430 0.653454120
0.440770690 0.687905060 0.651296620
0.789259730 0.679347390 0.719852920
0.274550790 0.679660860 0.384542440
0.548372970 0.679642880 0.883034430
0.140676370 0.664763130 0.577840010
0.435600400 0.790031180 0.659871340
0.558182790 0.675535100 0.469956010
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)
0.84932212 0.30776270 0.06267298
0.84989898 0.38522553 0.44437882
0.09922604 0.30749304 0.19261698
0.09921522 0.38351366 0.31767120
0.85846737 0.54217578 0.43853343
0.10448048 0.53796449 0.30638228
0.84827006 0.45883821 0.06628565
0.84562464 0.22981393 0.44217912
0.09965576 0.45867456 0.19276572
0.09539568 0.22907058 0.31372751
0.34848328 0.66202836 0.51799148
0.84978903 0.30806013 0.56498006
0.84954721 0.38439979 0.93903496
0.09952803 0.30921072 0.69441746
0.10025913 0.38770080 0.81306887
0.85159781 0.53721172 0.95066882
0.10199033 0.54231335 0.82222167
0.85089936 0.46424329 0.56053044
0.84563590 0.22908682 0.94258377
0.10058013 0.46629726 0.69119062
0.09576535 0.23020696 0.81492657
0.34929866 0.30778312 0.06277412
0.34973435 0.38526453 0.44361239
0.59937330 0.30794111 0.19256976
0.60036007 0.38383974 0.31823459
0.35449809 0.54205700 0.43491848
0.60674656 0.54038293 0.31038492
0.35292164 0.45881015 0.06825370
0.34534770 0.22955966 0.44198015
0.60214016 0.46023624 0.19747536
0.59556552 0.22950512 0.31388431
0.34896071 0.30792889 0.56469471
0.35069083 0.38461634 0.93971621
0.59925429 0.30852354 0.69356764
0.60002087 0.38656675 0.81234516
0.35196731 0.53694239 0.95261694
0.60015696 0.54081391 0.82088387
0.35103118 0.46468884 0.56088449
0.34578561 0.22908580 0.94271682
0.60109702 0.46471344 0.69136938
0.59562954 0.22981987 0.81468279
0.59313420 0.66139657 0.74590044
0.35773803 0.59562857 0.51608460
0.11265118 0.58944591 0.20914120
0.33461336 0.17809236 0.54052778
0.08429579 0.17734062 0.21594842
0.36391426 0.58917447 0.04661630
0.11625021 0.60391196 0.77931139
0.33451854 0.17757340 0.04106950
0.08466024 0.17961627 0.71400480
0.86793993 0.59183896 0.53621885
0.61527831 0.59122297 0.21149796
0.83437283 0.17842864 0.54091030
0.58473749 0.17784178 0.21591128
0.86143131 0.58983417 0.04388417
0.59731265 0.59624106 0.74475520
0.83458714 0.17757552 0.04091222
0.58447736 0.17898548 0.71441754
0.01254841 0.59403341 0.14958055
0.93354250 0.17519799 0.60115780
0.18330157 0.17380133 0.15581204
0.26344475 0.59395708 0.10634890
0.09180286 0.62511608 0.70553850
0.93356724 0.17396279 0.10106446
0.18421195 0.17583316 0.65423346
0.94848811 0.62191753 0.52804697
0.51452594 0.59494717 0.15183544
0.43367570 0.17469096 0.60077351
0.68368514 0.17423674 0.15574350
0.76278341 0.59436750 0.10516587
0.43353679 0.17408564 0.10121913
0.68382582 0.17548814 0.65437719
0.43956370 0.75139343 0.65345412
0.44077069 0.68790506 0.65129662
0.78925973 0.67934739 0.71985292
0.27455079 0.67966086 0.38454244
0.54837297 0.67964288 0.88303443
0.14067637 0.66476313 0.57784001
0.43560040 0.79003118 0.65987134
0.55818279 0.67553510 0.46995601
position of ions in cartesian coordinates (Angst):
6.50844034 7.79445969 0.67920338
6.51286087 9.75629882 4.81584881
0.76037907 7.78763023 2.08744029
0.76029615 9.71294366 3.44268539
6.57852130 13.73125224 4.75250080
0.80064437 13.62459627 3.32034443
6.50037830 11.62062827 0.71835482
6.48010618 5.82031355 4.79201009
0.76367205 11.61648364 2.08905223
0.73102664 5.80148732 3.39994660
2.67046222 16.76666265 5.61360835
6.51201832 7.80199246 6.12283581
6.51016522 9.73538596 10.17656601
0.76269325 7.83113254 7.52558256
0.76829574 9.81898800 8.81143874
6.52587918 13.60553146 10.30264518
0.78156210 13.73473636 8.91063002
6.52052689 11.75751841 6.07461412
6.48019247 5.80189862 10.21502539
0.77075559 11.80953767 7.49061246
0.73385945 5.83026751 8.83157112
2.67671056 7.79497685 0.68029946
2.68004930 9.75728654 4.80754281
4.59305754 7.79897814 2.08692856
4.60061925 9.72120202 3.44879099
2.71655431 13.72824399 4.71332465
4.64955956 13.68584616 3.36372208
2.70447382 11.61991762 0.73968309
2.64643396 5.81387386 4.78985380
4.61426026 11.65603506 2.14009182
4.56387814 5.81249257 3.40164588
2.67412082 7.79866865 6.11974339
2.68737890 9.74087035 10.18394889
4.59214555 7.81372888 7.51637284
4.59801993 9.79026682 8.80359571
2.69716069 13.59871036 10.32375746
4.59906280 13.69676125 8.89613193
2.68998704 11.76880250 6.07845105
2.64978971 5.80187279 10.21646728
4.60626657 11.76942552 7.49254973
4.56436873 5.82046399 8.82892921
4.54524669 16.75066181 8.08351700
2.74138230 15.08500829 5.59294299
0.86325726 14.92842501 2.26651756
2.56417564 4.51040273 5.85784009
0.64596707 4.49136401 2.34028917
2.78871137 14.92155046 0.50519296
0.89083698 15.29479508 8.44560015
2.56344902 4.49725944 0.44508085
0.64875989 4.54899758 7.73785566
6.65111048 14.98903187 5.81114309
4.71493922 14.97343118 2.29205838
6.39388243 4.51891942 5.86198556
4.48090186 4.50405649 2.33988668
6.60123427 14.93825816 0.47558416
4.57726657 15.10052033 8.07110574
6.39552471 4.49731313 0.44337637
4.47890846 4.53302206 7.74232863
0.09615972 15.04460895 1.62104331
7.15382953 4.43709933 6.51490338
1.40465826 4.40172724 1.68857559
2.01880346 15.04267580 1.15253068
0.70349450 15.83181487 7.64610416
7.15401912 4.40581641 1.09526183
1.41163459 4.45318578 7.09009811
7.26835924 15.75080775 5.72258231
3.94286373 15.06775102 1.64548014
3.32330026 4.42425819 6.51073873
5.23914760 4.41275452 1.68783280
5.84528555 15.05307018 1.13970988
3.32223578 4.40892774 1.09693803
5.24022564 4.44444773 7.09165575
3.36842059 19.02994029 7.08165220
3.37766987 17.42202113 7.05827081
6.04817624 17.20528787 7.80123326
2.10391016 17.21322687 4.16738640
4.20223691 17.21277151 9.56967371
1.07801709 16.83592398 6.26220243
3.33804943 20.00848767 7.15119728
4.27741054 17.10873705 5.09303547
--------------------------------------------------------------------------------------------------------
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 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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 2354
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2103908E+04 (-0.1160469E+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 = 23859.88901589
-Hartree energ DENC = -38033.17401736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25216935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00389374
eigenvalues EBANDS = -533.15062076
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2103.90779375 eV
energy without entropy = 2103.90390000 energy(sigma->0) = 2103.90649583
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.2245309E+04 (-0.2155417E+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 = 23859.88901589
-Hartree energ DENC = -38033.17401736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25216935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01402098
eigenvalues EBANDS = -2778.47018602
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -141.40164428 eV
energy without entropy = -141.41566526 energy(sigma->0) = -141.40631794
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3252264E+03 (-0.3220110E+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 = 23859.88901589
-Hartree energ DENC = -38033.17401736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25216935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02102790
eigenvalues EBANDS = -3103.66156980
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.62807694 eV
energy without entropy = -466.60704904 energy(sigma->0) = -466.62106764
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1960
total energy-change (2. order) :-0.1228372E+02 (-0.1223365E+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 = 23859.88901589
-Hartree energ DENC = -38033.17401736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25216935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02351184
eigenvalues EBANDS = -3115.94280659
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -478.91179766 eV
energy without entropy = -478.88828582 energy(sigma->0) = -478.90396038
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2136
total energy-change (2. order) :-0.4606243E+00 (-0.4604064E+00)
number of electron 325.9999852 magnetization
augmentation part 12.2277596 magnetization
Broyden mixing:
rms(total) = 0.42831E+01 rms(broyden)= 0.42797E+01
rms(prec ) = 0.44705E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38033.17401736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.25216935
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.02360738
eigenvalues EBANDS = -3116.40333538
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.37242200 eV
energy without entropy = -479.34881462 energy(sigma->0) = -479.36455287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.3170540E+02 (-0.1443655E+02)
number of electron 325.9999862 magnetization
augmentation part 9.4391068 magnetization
Broyden mixing:
rms(total) = 0.27064E+01 rms(broyden)= 0.27044E+01
rms(prec ) = 0.27633E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9092
0.9092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38439.95681219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.60626716
PAW double counting = 19916.68717815 -19247.76470765
entropy T*S EENTRO = 0.01608810
eigenvalues EBANDS = -2698.02592987
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.66702620 eV
energy without entropy = -447.68311430 energy(sigma->0) = -447.67238890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.3535655E+00 (-0.4348676E+01)
number of electron 325.9999865 magnetization
augmentation part 9.1307892 magnetization
Broyden mixing:
rms(total) = 0.13529E+01 rms(broyden)= 0.13510E+01
rms(prec ) = 0.14212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0015
1.2030 0.8000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38490.75427883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.59607606
PAW double counting = 26915.46622783 -26246.54361611
entropy T*S EENTRO = -0.01326740
eigenvalues EBANDS = -2651.54262331
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -448.02059165 eV
energy without entropy = -448.00732425 energy(sigma->0) = -448.01616918
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2432
total energy-change (2. order) : 0.9513892E+00 (-0.7847489E+00)
number of electron 325.9999863 magnetization
augmentation part 9.0128405 magnetization
Broyden mixing:
rms(total) = 0.99234E+00 rms(broyden)= 0.98960E+00
rms(prec ) = 0.10694E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0224
1.2838 1.2838 0.4998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38499.17578762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.24196653
PAW double counting = 30894.64425303 -30225.38912260
entropy T*S EENTRO = 0.00466761
eigenvalues EBANDS = -2645.16606947
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.06920241 eV
energy without entropy = -447.07387002 energy(sigma->0) = -447.07075828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) : 0.9345032E+00 (-0.9873948E+00)
number of electron 325.9999866 magnetization
augmentation part 9.4373892 magnetization
Broyden mixing:
rms(total) = 0.56137E+00 rms(broyden)= 0.55666E+00
rms(prec ) = 0.64947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1430
2.2302 0.9633 0.9633 0.4151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38514.08469112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.49582966
PAW double counting = 32927.94473873 -32258.47512491
entropy T*S EENTRO = -0.00399951
eigenvalues EBANDS = -2630.78234214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.13469919 eV
energy without entropy = -446.13069969 energy(sigma->0) = -446.13336602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2192
total energy-change (2. order) :-0.1564501E+00 (-0.9096560E-01)
number of electron 325.9999863 magnetization
augmentation part 9.0839375 magnetization
Broyden mixing:
rms(total) = 0.64269E+00 rms(broyden)= 0.63798E+00
rms(prec ) = 0.72557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0761
2.2771 1.0449 1.0449 0.6739 0.3398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38544.83318110
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.58757893
PAW double counting = 35063.78202324 -34394.55837054
entropy T*S EENTRO = 0.01910978
eigenvalues EBANDS = -2603.05919967
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.29114924 eV
energy without entropy = -446.31025903 energy(sigma->0) = -446.29751917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.6187498E+00 (-0.1728308E+00)
number of electron 325.9999864 magnetization
augmentation part 9.1823939 magnetization
Broyden mixing:
rms(total) = 0.13417E+00 rms(broyden)= 0.13151E+00
rms(prec ) = 0.14610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0713
2.2918 1.2959 0.8495 0.8495 0.7901 0.3512
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.68935425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.84337768
PAW double counting = 35074.43914999 -34405.12098891
entropy T*S EENTRO = -0.06560351
eigenvalues EBANDS = -2597.84987055
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.67239945 eV
energy without entropy = -445.60679594 energy(sigma->0) = -445.65053161
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.2354018E-01 (-0.1917976E-01)
number of electron 325.9999864 magnetization
augmentation part 9.2321630 magnetization
Broyden mixing:
rms(total) = 0.90268E-01 rms(broyden)= 0.89194E-01
rms(prec ) = 0.95341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0113
2.2762 1.3704 0.8509 0.8509 0.6884 0.6884 0.3535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38548.02923777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.86905835
PAW double counting = 34962.20769842 -34292.78736615
entropy T*S EENTRO = -0.07779288
eigenvalues EBANDS = -2599.64918970
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.69593962 eV
energy without entropy = -445.61814675 energy(sigma->0) = -445.67000867
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.5732258E-02 (-0.4485747E-02)
number of electron 325.9999864 magnetization
augmentation part 9.2168710 magnetization
Broyden mixing:
rms(total) = 0.66169E-01 rms(broyden)= 0.66081E-01
rms(prec ) = 0.70598E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1239
2.2617 2.2617 0.9129 0.9129 0.7539 0.7539 0.3538 0.7801
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38548.89592533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93434818
PAW double counting = 34907.59234592 -34238.17292584
entropy T*S EENTRO = -0.07228127
eigenvalues EBANDS = -2598.85812364
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70167188 eV
energy without entropy = -445.62939061 energy(sigma->0) = -445.67757813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) :-0.5507792E-02 (-0.2136941E-02)
number of electron 325.9999864 magnetization
augmentation part 9.2486699 magnetization
Broyden mixing:
rms(total) = 0.71405E-01 rms(broyden)= 0.70982E-01
rms(prec ) = 0.83536E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
2.6793 2.3928 0.9752 0.9752 0.8640 0.8640 0.6589 0.6589 0.3552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.00151046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97537670
PAW double counting = 34764.08658390 -34094.62943504
entropy T*S EENTRO = -0.07838565
eigenvalues EBANDS = -2598.83069923
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70717967 eV
energy without entropy = -445.62879403 energy(sigma->0) = -445.68105112
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2168
total energy-change (2. order) :-0.3956684E-02 (-0.5199289E-02)
number of electron 325.9999864 magnetization
augmentation part 9.2052744 magnetization
Broyden mixing:
rms(total) = 0.93171E-01 rms(broyden)= 0.92393E-01
rms(prec ) = 0.10598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
2.7756 2.4295 1.0906 0.9411 0.9411 0.7754 0.7754 0.3563 0.5529 0.5529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.68855122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.09299812
PAW double counting = 34722.65451746 -34053.18219517
entropy T*S EENTRO = -0.06456080
eigenvalues EBANDS = -2598.29423484
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71113636 eV
energy without entropy = -445.64657555 energy(sigma->0) = -445.68961609
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 2152
total energy-change (2. order) : 0.2662398E-02 (-0.3723422E-02)
number of electron 325.9999864 magnetization
augmentation part 9.2487840 magnetization
Broyden mixing:
rms(total) = 0.47934E-01 rms(broyden)= 0.47023E-01
rms(prec ) = 0.55349E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1209
2.8734 2.3432 1.4186 0.8712 0.8712 0.8731 0.8731 0.8224 0.3573 0.5710
0.4552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.86481069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.07893780
PAW double counting = 34702.75901855 -34033.27487790
entropy T*S EENTRO = -0.07742365
eigenvalues EBANDS = -2598.10020816
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70847396 eV
energy without entropy = -445.63105031 energy(sigma->0) = -445.68266608
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.8988228E-03 (-0.2368492E-03)
number of electron 325.9999864 magnetization
augmentation part 9.2302577 magnetization
Broyden mixing:
rms(total) = 0.11858E-01 rms(broyden)= 0.11427E-01
rms(prec ) = 0.14002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1770
2.8864 2.3150 2.3150 0.9194 0.9194 0.8194 0.8194 0.9459 0.8280 0.5902
0.3583 0.4076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38550.29800346
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12418431
PAW double counting = 34717.00920619 -34047.53622531
entropy T*S EENTRO = -0.07401585
eigenvalues EBANDS = -2597.70540877
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.70937278 eV
energy without entropy = -445.63535694 energy(sigma->0) = -445.68470083
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.2893779E-02 (-0.1184169E-03)
number of electron 325.9999864 magnetization
augmentation part 9.2319474 magnetization
Broyden mixing:
rms(total) = 0.56766E-02 rms(broyden)= 0.56590E-02
rms(prec ) = 0.74911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1780
2.5423 2.5160 2.5160 1.2224 0.9084 0.9084 0.9083 0.9083 0.7604 0.7604
0.5864 0.3580 0.4189
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38550.29760886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13693692
PAW double counting = 34724.82498355 -34055.35459289
entropy T*S EENTRO = -0.07494074
eigenvalues EBANDS = -2597.71793463
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71226656 eV
energy without entropy = -445.63732582 energy(sigma->0) = -445.68728632
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2024
total energy-change (2. order) :-0.1554509E-02 (-0.4501141E-04)
number of electron 325.9999864 magnetization
augmentation part 9.2362652 magnetization
Broyden mixing:
rms(total) = 0.15297E-01 rms(broyden)= 0.15264E-01
rms(prec ) = 0.17745E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1941
2.7097 2.7097 2.6015 1.0056 1.0056 1.1845 0.7542 0.7542 0.9565 0.9565
0.6828 0.6230 0.3581 0.4158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38550.06281510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12614177
PAW double counting = 34720.07376922 -34050.60078822
entropy T*S EENTRO = -0.07571088
eigenvalues EBANDS = -2597.94530797
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71382107 eV
energy without entropy = -445.63811019 energy(sigma->0) = -445.68858411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.1491219E-02 (-0.6670935E-04)
number of electron 325.9999864 magnetization
augmentation part 9.2313137 magnetization
Broyden mixing:
rms(total) = 0.49185E-02 rms(broyden)= 0.47201E-02
rms(prec ) = 0.56006E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2124
3.5180 2.4968 2.4968 1.0766 1.0766 1.0547 1.0547 0.8999 0.8999 0.7532
0.7532 0.7368 0.5915 0.3580 0.4190
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.87933943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12741333
PAW double counting = 34716.97592487 -34047.50504323
entropy T*S EENTRO = -0.07431762
eigenvalues EBANDS = -2598.13084032
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71531229 eV
energy without entropy = -445.64099467 energy(sigma->0) = -445.69053975
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.9010217E-03 (-0.3721198E-04)
number of electron 325.9999864 magnetization
augmentation part 9.2295018 magnetization
Broyden mixing:
rms(total) = 0.10820E-01 rms(broyden)= 0.10789E-01
rms(prec ) = 0.12342E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2329
4.0103 2.4972 1.8838 1.8838 1.0736 1.0736 1.0504 1.0504 0.7869 0.7869
0.7495 0.7495 0.7657 0.5885 0.3580 0.4180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.79127878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12889877
PAW double counting = 34713.25001485 -34043.77888815
entropy T*S EENTRO = -0.07382369
eigenvalues EBANDS = -2598.22202642
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71621331 eV
energy without entropy = -445.64238962 energy(sigma->0) = -445.69160541
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 2072
total energy-change (2. order) :-0.4922355E-03 (-0.2818564E-04)
number of electron 325.9999864 magnetization
augmentation part 9.2335984 magnetization
Broyden mixing:
rms(total) = 0.26418E-02 rms(broyden)= 0.25180E-02
rms(prec ) = 0.28953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3225
5.0297 2.7139 2.5164 1.7386 1.4921 0.9333 0.9333 0.9419 0.9419 0.7675
0.7675 0.8735 0.7943 0.6753 0.5881 0.3580 0.4183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.64294694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12304706
PAW double counting = 34708.34704499 -34038.87192084
entropy T*S EENTRO = -0.07467463
eigenvalues EBANDS = -2598.36814529
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71670555 eV
energy without entropy = -445.64203092 energy(sigma->0) = -445.69181400
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1760
total energy-change (2. order) :-0.5708933E-03 (-0.1217056E-04)
number of electron 325.9999864 magnetization
augmentation part 9.2335739 magnetization
Broyden mixing:
rms(total) = 0.17967E-02 rms(broyden)= 0.17887E-02
rms(prec ) = 0.20116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
6.0615 2.9024 2.3458 1.7321 1.5660 0.9347 0.9347 1.0755 0.9545 0.9545
0.7694 0.7694 0.7679 0.7679 0.6606 0.5917 0.3580 0.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.60649007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12589596
PAW double counting = 34715.13135041 -34045.65784550
entropy T*S EENTRO = -0.07470042
eigenvalues EBANDS = -2598.40637692
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71727644 eV
energy without entropy = -445.64257602 energy(sigma->0) = -445.69237630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1792
total energy-change (2. order) :-0.1565656E-03 (-0.6202310E-05)
number of electron 325.9999864 magnetization
augmentation part 9.2342639 magnetization
Broyden mixing:
rms(total) = 0.59875E-02 rms(broyden)= 0.59732E-02
rms(prec ) = 0.68381E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3757
6.5436 2.9995 2.4312 1.6963 1.6963 1.1898 0.9113 0.9113 0.9236 0.9236
0.7925 0.7925 0.7573 0.7573 0.3580 0.7410 0.7066 0.5884 0.4182
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.58542717
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12535456
PAW double counting = 34715.68553410 -34046.21228765
entropy T*S EENTRO = -0.07502919
eigenvalues EBANDS = -2598.42646776
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71743301 eV
energy without entropy = -445.64240382 energy(sigma->0) = -445.69242328
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1256
total energy-change (2. order) :-0.6475672E-04 (-0.4458125E-05)
number of electron 325.9999864 magnetization
augmentation part 9.2320776 magnetization
Broyden mixing:
rms(total) = 0.20045E-02 rms(broyden)= 0.19186E-02
rms(prec ) = 0.22427E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4018
6.9589 3.0278 2.4213 2.1735 1.4673 0.9205 0.9205 1.0946 1.0946 1.0329
1.0329 0.7822 0.7822 0.7830 0.7830 0.3580 0.4182 0.7550 0.5961 0.6324
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.53167948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12464693
PAW double counting = 34716.58693889 -34047.11356773
entropy T*S EENTRO = -0.07444424
eigenvalues EBANDS = -2598.48028224
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71749776 eV
energy without entropy = -445.64305353 energy(sigma->0) = -445.69268302
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.6202180E-04 (-0.1233879E-05)
number of electron 325.9999864 magnetization
augmentation part 9.2325582 magnetization
Broyden mixing:
rms(total) = 0.56942E-03 rms(broyden)= 0.56892E-03
rms(prec ) = 0.65796E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4221
7.2633 2.7166 2.5686 2.5686 1.8096 0.9021 0.9021 1.0938 1.0938 0.9808
0.9808 1.0302 0.7718 0.7718 0.8689 0.7692 0.7692 0.3580 0.4182 0.5942
0.6333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.49603348
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12333513
PAW double counting = 34715.76924706 -34046.29563073
entropy T*S EENTRO = -0.07456484
eigenvalues EBANDS = -2598.51480302
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71755979 eV
energy without entropy = -445.64299494 energy(sigma->0) = -445.69270484
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1032
total energy-change (2. order) :-0.4281933E-04 (-0.3600551E-06)
number of electron 325.9999864 magnetization
augmentation part 9.2323308 magnetization
Broyden mixing:
rms(total) = 0.16245E-02 rms(broyden)= 0.16221E-02
rms(prec ) = 0.18644E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4561
7.5844 3.1704 2.6289 2.6289 1.8831 1.4003 0.9180 0.9180 1.0392 1.0392
0.9633 0.9633 1.0330 0.7755 0.7755 0.3580 0.7689 0.7689 0.7788 0.4182
0.5961 0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.47177423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12331089
PAW double counting = 34715.54285393 -34046.06910446
entropy T*S EENTRO = -0.07448014
eigenvalues EBANDS = -2598.53929870
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71760260 eV
energy without entropy = -445.64312247 energy(sigma->0) = -445.69277589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1000
total energy-change (2. order) :-0.2370834E-04 (-0.1817865E-06)
number of electron 325.9999864 magnetization
augmentation part 9.2326080 magnetization
Broyden mixing:
rms(total) = 0.72324E-03 rms(broyden)= 0.72043E-03
rms(prec ) = 0.82272E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4895
7.6950 3.2089 3.2089 2.4193 1.8751 1.8751 1.1742 1.1742 0.9154 0.9154
0.9776 0.9776 0.9846 0.9846 0.3580 0.7756 0.7756 0.7645 0.7645 0.7960
0.4182 0.5954 0.6253
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.45667625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12317547
PAW double counting = 34715.67090882 -34046.19715573
entropy T*S EENTRO = -0.07455339
eigenvalues EBANDS = -2598.55421533
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71762631 eV
energy without entropy = -445.64307292 energy(sigma->0) = -445.69277518
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 968
total energy-change (2. order) :-0.1386288E-04 (-0.2967605E-06)
number of electron 325.9999864 magnetization
augmentation part 9.2329411 magnetization
Broyden mixing:
rms(total) = 0.64288E-03 rms(broyden)= 0.63127E-03
rms(prec ) = 0.72051E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4913
7.7485 3.6732 2.9333 2.3952 2.0435 2.0435 1.1482 1.1482 0.9148 0.9148
1.0784 1.0784 0.9613 0.9613 0.3580 0.7780 0.7780 0.7653 0.7653 0.8312
0.8312 0.4182 0.5952 0.6276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.45277211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12372564
PAW double counting = 34715.82464180 -34046.35105109
entropy T*S EENTRO = -0.07465204
eigenvalues EBANDS = -2598.55842247
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71764018 eV
energy without entropy = -445.64298814 energy(sigma->0) = -445.69275616
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.3706537E-05 (-0.5908138E-07)
number of electron 325.9999864 magnetization
augmentation part 9.2329411 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 23859.88901589
-Hartree energ DENC = -38549.44455648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.12365557
PAW double counting = 34715.87457649 -34046.40109725
entropy T*S EENTRO = -0.07462037
eigenvalues EBANDS = -2598.56649193
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.71764388 eV
energy without entropy = -445.64302351 energy(sigma->0) = -445.69277042
--------------------------------------------------------------------------------------------------------
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 -89.8839 2 -89.8985 3 -89.8778 4 -89.8695 5 -90.0298
6 -90.0317 7 -89.7500 8 -90.2300 9 -89.7564 10 -90.2219
11 -89.9584 12 -89.8537 13 -89.8887 14 -89.8784 15 -89.9714
16 -90.1036 17 -90.1229 18 -89.8727 19 -90.2157 20 -89.9328
21 -90.2313 22 -89.8827 23 -89.9200 24 -89.8842 25 -89.8677
26 -89.9927 27 -90.0495 28 -89.7430 29 -90.2355 30 -89.7668
31 -90.2243 32 -89.8613 33 -89.8938 34 -89.8626 35 -89.9350
36 -90.0837 37 -90.2085 38 -89.8941 39 -90.2164 40 -89.9160
41 -90.2263 42 -90.1744 43 -76.1509 44 -76.7725 45 -77.0079
46 -77.0051 47 -76.7384 48 -76.3217 49 -77.0074 50 -77.0146
51 -76.4126 52 -76.7685 53 -76.9987 54 -77.0047 55 -76.7915
56 -76.5844 57 -77.0078 58 -77.0017 59 -39.9816 60 -40.3116
61 -40.3405 62 -39.8805 63 -39.8772 64 -40.3385 65 -40.3175
66 -40.0694 67 -39.9276 68 -40.3219 69 -40.3383 70 -39.9383
71 -40.3406 72 -40.3085 73 -37.5395 74 -68.2832 75 -80.4048
76 -79.5671 77 -80.3439 78 -79.9240 79 -77.8029 80 -79.4760
E-fermi : -0.9125 XC(G=0): -5.5315 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.8183 2.00000
2 -24.3065 2.00000
3 -24.2662 2.00000
4 -23.5955 2.00000
5 -23.1118 2.00000
6 -22.0573 2.00000
7 -21.7451 2.00000
8 -21.7014 2.00000
9 -21.5939 2.00000
10 -21.2154 2.00000
11 -21.2136 2.00000
12 -21.2122 2.00000
13 -21.2089 2.00000
14 -21.0126 2.00000
15 -20.9894 2.00000
16 -20.7762 2.00000
17 -20.7161 2.00000
18 -20.6800 2.00000
19 -20.6090 2.00000
20 -20.4910 2.00000
21 -20.4185 2.00000
22 -20.1614 2.00000
23 -15.0844 2.00000
24 -12.3944 2.00000
25 -11.7066 2.00000
26 -11.3943 2.00000
27 -11.3194 2.00000
28 -10.9781 2.00000
29 -10.9156 2.00000
30 -10.7664 2.00000
31 -10.6131 2.00000
32 -10.4471 2.00000
33 -10.4361 2.00000
34 -10.3319 2.00000
35 -10.3120 2.00000
36 -10.2231 2.00000
37 -10.1440 2.00000
38 -10.0943 2.00000
39 -10.0764 2.00000
40 -10.0442 2.00000
41 -9.7072 2.00000
42 -9.6759 2.00000
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44 -9.6199 2.00000
45 -9.5173 2.00000
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47 -9.2588 2.00000
48 -9.1937 2.00000
49 -9.0977 2.00000
50 -8.8623 2.00000
51 -8.8546 2.00000
52 -8.7080 2.00000
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55 -8.3177 2.00000
56 -8.1142 2.00000
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60 -7.7558 2.00000
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62 -7.6423 2.00000
63 -7.5272 2.00000
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65 -7.1495 2.00000
66 -7.0322 2.00000
67 -7.0003 2.00000
68 -6.9521 2.00000
69 -6.8838 2.00000
70 -6.8790 2.00000
71 -6.7775 2.00000
72 -6.7149 2.00000
73 -6.6568 2.00000
74 -6.5623 2.00000
75 -6.4706 2.00000
76 -6.3652 2.00000
77 -6.3148 2.00000
78 -6.2738 2.00000
79 -6.2169 2.00000
80 -6.0212 2.00000
81 -5.8783 2.00000
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84 -5.7350 2.00000
85 -5.6099 2.00000
86 -5.5808 2.00000
87 -5.5616 2.00000
88 -5.4900 2.00000
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91 -5.2479 2.00000
92 -5.1703 2.00000
93 -5.0875 2.00000
94 -5.0500 2.00000
95 -5.0328 2.00000
96 -5.0278 2.00000
97 -4.9199 2.00000
98 -4.8536 2.00000
99 -4.8411 2.00000
100 -4.7896 2.00000
101 -4.7561 2.00000
102 -4.7310 2.00000
103 -4.7049 2.00000
104 -4.6806 2.00000
105 -4.6591 2.00000
106 -4.6234 2.00000
107 -4.6079 2.00000
108 -4.5154 2.00000
109 -4.4817 2.00000
110 -4.4614 2.00000
111 -4.4300 2.00000
112 -4.3349 2.00000
113 -4.3106 2.00000
114 -4.2751 2.00000
115 -4.2284 2.00000
116 -4.1559 2.00000
117 -4.1364 2.00000
118 -4.1250 2.00000
119 -4.0563 2.00000
120 -4.0420 2.00000
121 -3.9746 2.00000
122 -3.8995 2.00000
123 -3.8068 2.00000
124 -3.7765 2.00000
125 -3.7027 2.00000
126 -3.6808 2.00000
127 -3.6288 2.00000
128 -3.5840 2.00000
129 -3.5696 2.00000
130 -3.5440 2.00000
131 -3.5191 2.00000
132 -3.4940 2.00000
133 -3.4389 2.00000
134 -3.3632 2.00000
135 -3.2212 2.00000
136 -3.1937 2.00000
137 -3.1441 2.00000
138 -2.6532 2.00000
139 -2.6396 2.00000
140 -2.5776 2.00000
141 -2.4702 2.00000
142 -2.3864 2.00000
143 -2.3680 2.00000
144 -2.3392 2.00000
145 -2.3253 2.00000
146 -2.2771 2.00000
147 -2.2624 2.00000
148 -2.2489 2.00000
149 -2.2254 2.00000
150 -2.1394 2.00000
151 -2.0573 2.00000
152 -2.0310 2.00000
153 -2.0065 2.00000
154 -1.9968 2.00000
155 -1.9824 2.00000
156 -1.8980 2.00000
157 -1.8186 2.00000
158 -1.7463 2.00000
159 -1.6415 2.00000
160 -1.4779 2.00048
161 -1.0946 2.02635
162 -0.9663 1.43756
163 -0.9110 0.98741
164 -0.6338 -0.06402
165 0.2737 -0.00000
166 0.6011 -0.00000
167 0.6087 -0.00000
168 0.6686 -0.00000
169 0.6711 -0.00000
170 0.6722 -0.00000
171 0.8576 -0.00000
172 0.8826 -0.00000
173 0.9371 -0.00000
174 0.9464 -0.00000
175 1.0211 -0.00000
176 1.1507 -0.00000
177 1.1837 -0.00000
178 1.3314 -0.00000
179 1.5558 -0.00000
180 1.5750 -0.00000
181 1.6726 -0.00000
182 1.6879 -0.00000
183 2.0308 -0.00000
184 2.0406 -0.00000
185 2.0990 -0.00000
186 2.1850 -0.00000
187 2.2439 -0.00000
188 2.2626 -0.00000
189 2.3657 -0.00000
190 2.3985 -0.00000
191 2.4339 -0.00000
192 2.4456 -0.00000
193 2.5046 -0.00000
194 2.5402 -0.00000
195 2.5813 -0.00000
196 2.7631 -0.00000
197 2.7719 -0.00000
198 2.8191 -0.00000
199 2.9573 -0.00000
200 3.0598 -0.00000
201 3.1368 -0.00000
202 3.1516 -0.00000
203 3.1551 -0.00000
204 3.1732 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.8172 2.00000
2 -24.3047 2.00000
3 -24.2672 2.00000
4 -23.5958 2.00000
5 -23.1104 2.00000
6 -22.0563 2.00000
7 -21.5894 2.00000
8 -21.5854 2.00000
9 -21.5554 2.00000
10 -21.5523 2.00000
11 -21.4311 2.00000
12 -21.4066 2.00000
13 -20.8970 2.00000
14 -20.8939 2.00000
15 -20.8582 2.00000
16 -20.8539 2.00000
17 -20.6781 2.00000
18 -20.6270 2.00000
19 -20.6041 2.00000
20 -20.5766 2.00000
21 -20.4671 2.00000
22 -20.1620 2.00000
23 -15.0833 2.00000
24 -11.8692 2.00000
25 -11.8560 2.00000
26 -11.2296 2.00000
27 -11.2164 2.00000
28 -10.9870 2.00000
29 -10.9774 2.00000
30 -10.8604 2.00000
31 -10.8463 2.00000
32 -10.7088 2.00000
33 -10.6739 2.00000
34 -10.5512 2.00000
35 -10.5286 2.00000
36 -10.3392 2.00000
37 -10.3302 2.00000
38 -10.3071 2.00000
39 -10.2926 2.00000
40 -9.7410 2.00000
41 -9.7151 2.00000
42 -9.6266 2.00000
43 -9.5912 2.00000
44 -9.5773 2.00000
45 -9.4313 2.00000
46 -9.4248 2.00000
47 -9.4147 2.00000
48 -9.3293 2.00000
49 -9.2959 2.00000
50 -8.7092 2.00000
51 -8.6841 2.00000
52 -8.5742 2.00000
53 -8.4919 2.00000
54 -8.4756 2.00000
55 -8.3991 2.00000
56 -8.2530 2.00000
57 -8.0601 2.00000
58 -7.7243 2.00000
59 -7.6443 2.00000
60 -7.5745 2.00000
61 -7.5642 2.00000
62 -7.4785 2.00000
63 -7.3852 2.00000
64 -7.3050 2.00000
65 -7.0862 2.00000
66 -6.9103 2.00000
67 -6.8279 2.00000
68 -6.7869 2.00000
69 -6.6973 2.00000
70 -6.6626 2.00000
71 -6.5189 2.00000
72 -6.4608 2.00000
73 -6.3899 2.00000
74 -6.2978 2.00000
75 -6.0964 2.00000
76 -6.0342 2.00000
77 -6.0281 2.00000
78 -5.9691 2.00000
79 -5.9177 2.00000
80 -5.8198 2.00000
81 -5.8025 2.00000
82 -5.7088 2.00000
83 -5.6037 2.00000
84 -5.5037 2.00000
85 -5.4954 2.00000
86 -5.4469 2.00000
87 -5.4085 2.00000
88 -5.4048 2.00000
89 -5.3985 2.00000
90 -5.3306 2.00000
91 -5.2805 2.00000
92 -5.2647 2.00000
93 -5.2632 2.00000
94 -5.1938 2.00000
95 -5.1157 2.00000
96 -5.0464 2.00000
97 -5.0155 2.00000
98 -5.0095 2.00000
99 -4.9742 2.00000
100 -4.9215 2.00000
101 -4.9138 2.00000
102 -4.8482 2.00000
103 -4.7612 2.00000
104 -4.7421 2.00000
105 -4.6828 2.00000
106 -4.6234 2.00000
107 -4.5809 2.00000
108 -4.5337 2.00000
109 -4.5320 2.00000
110 -4.5071 2.00000
111 -4.4624 2.00000
112 -4.3869 2.00000
113 -4.3647 2.00000
114 -4.3319 2.00000
115 -4.2869 2.00000
116 -4.2324 2.00000
117 -4.2093 2.00000
118 -4.2023 2.00000
119 -4.1223 2.00000
120 -4.0439 2.00000
121 -4.0227 2.00000
122 -3.9579 2.00000
123 -3.9203 2.00000
124 -3.9110 2.00000
125 -3.8329 2.00000
126 -3.8218 2.00000
127 -3.7892 2.00000
128 -3.7476 2.00000
129 -3.6552 2.00000
130 -3.6304 2.00000
131 -3.5865 2.00000
132 -3.4001 2.00000
133 -3.3719 2.00000
134 -3.3501 2.00000
135 -3.3068 2.00000
136 -3.2684 2.00000
137 -3.2546 2.00000
138 -3.1799 2.00000
139 -3.1147 2.00000
140 -3.0800 2.00000
141 -3.0655 2.00000
142 -3.0337 2.00000
143 -2.9274 2.00000
144 -2.9141 2.00000
145 -2.6149 2.00000
146 -2.5551 2.00000
147 -2.3696 2.00000
148 -2.3649 2.00000
149 -2.2537 2.00000
150 -2.2419 2.00000
151 -2.1875 2.00000
152 -2.1786 2.00000
153 -2.0788 2.00000
154 -2.0668 2.00000
155 -2.0378 2.00000
156 -2.0099 2.00000
157 -1.9699 2.00000
158 -1.9102 2.00000
159 -1.8913 2.00000
160 -1.8367 2.00000
161 -1.7872 2.00000
162 -1.6965 2.00000
163 -1.6775 2.00000
164 -0.9148 1.01901
165 0.3537 -0.00000
166 0.3611 -0.00000
167 0.8143 -0.00000
168 0.8182 -0.00000
169 1.4658 -0.00000
170 1.5327 -0.00000
171 1.5942 -0.00000
172 1.6010 -0.00000
173 1.6169 -0.00000
174 1.6309 -0.00000
175 1.7546 -0.00000
176 1.7635 -0.00000
177 1.9420 -0.00000
178 1.9617 -0.00000
179 2.1613 -0.00000
180 2.1974 -0.00000
181 2.2096 -0.00000
182 2.2286 -0.00000
183 2.3306 -0.00000
184 2.3365 -0.00000
185 2.3457 -0.00000
186 2.3706 -0.00000
187 2.3762 -0.00000
188 2.3901 -0.00000
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190 2.5753 -0.00000
191 2.6045 -0.00000
192 2.6302 -0.00000
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194 2.8126 -0.00000
195 3.2736 -0.00000
196 3.2924 -0.00000
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199 3.4520 -0.00000
200 3.4633 -0.00000
201 3.5047 -0.00000
202 3.5097 -0.00000
203 3.5949 -0.00000
204 3.6509 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.8178 2.00000
2 -24.3061 2.00000
3 -24.2656 2.00000
4 -23.5951 2.00000
5 -23.1114 2.00000
6 -22.0568 2.00000
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106 -4.5966 2.00000
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128 -3.4736 2.00000
129 -3.4671 2.00000
130 -3.4524 2.00000
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135 -3.1670 2.00000
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137 -3.0093 2.00000
138 -2.9722 2.00000
139 -2.8566 2.00000
140 -2.7783 2.00000
141 -2.7319 2.00000
142 -2.7065 2.00000
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soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
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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 30023.63391-35765.00825 29601.19751 95.11285 60.11695 61.66835
Hartree 34419.68573-29394.02154 33523.70176 31.71683 59.83940 50.67354
E(xc) -1328.35324 -1329.85296 -1327.66101 0.31200 -0.12690 -0.10638
Local -68701.70058 60891.90145-67346.02793 -124.73889 -125.49167 -117.56905
n-local 891.02632 906.31306 908.10414 -0.92102 0.71837 3.28059
augment -22.56415 -20.33216 -24.08790 -0.36169 0.05115 0.78987
Kinetic 4567.35426 4547.08044 4504.02100 -2.42596 4.57763 0.27570
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -6.3611045 -19.3632931 -16.1957750 -1.3058666 -0.3150523 -0.9873738
in kB -4.8456172 -14.7501278 -12.3372481 -0.9947533 -0.2399933 -0.7521391
external PRESSURE = -10.6443310 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
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length of vectors
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0.410E+02 -.869E+02 0.314E+02 -.461E+02 0.879E+02 -.358E+02 0.514E+01 -.105E+01 0.446E+01 0.103E-04 -.429E-03 -.378E-04
-.412E+02 0.110E+03 -.311E+02 0.465E+02 -.111E+03 0.357E+02 -.527E+01 0.805E+00 -.468E+01 -.246E-04 0.243E-03 -.393E-04
-.417E+02 0.111E+03 0.312E+02 0.470E+02 -.112E+03 -.359E+02 -.530E+01 0.866E+00 0.470E+01 -.741E-05 0.134E-03 0.707E-05
0.406E+02 -.851E+02 -.278E+02 -.457E+02 0.862E+02 0.322E+02 0.503E+01 -.107E+01 -.435E+01 0.261E-04 -.442E-03 -.781E-04
0.208E+02 -.103E+03 0.261E+02 -.222E+02 0.108E+03 -.327E+02 0.145E+01 -.459E+01 0.634E+01 -.177E-03 -.722E-03 0.344E-03
-.416E+02 0.111E+03 -.309E+02 0.469E+02 -.112E+03 0.356E+02 -.530E+01 0.879E+00 -.470E+01 -.993E-06 0.137E-03 0.188E-04
-.413E+02 0.110E+03 0.301E+02 0.466E+02 -.111E+03 -.348E+02 -.528E+01 0.901E+00 0.463E+01 -.160E-04 0.241E-03 0.165E-04
-.291E+02 -.122E+03 0.252E+02 0.339E+02 0.129E+03 -.258E+02 -.486E+01 -.628E+01 0.503E+00 -.339E-04 -.581E-03 -.387E-04
0.371E+02 -.825E+02 0.309E+02 -.422E+02 0.834E+02 -.353E+02 0.513E+01 -.895E+00 0.442E+01 0.473E-05 -.446E-03 -.504E-04
-.413E+02 0.110E+03 -.311E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.838E+00 -.468E+01 -.257E-04 0.238E-03 -.411E-04
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.111E+03 -.358E+02 -.530E+01 0.878E+00 0.470E+01 -.754E-05 0.133E-03 0.289E-05
0.340E+02 -.852E+02 -.330E+02 -.389E+02 0.862E+02 0.374E+02 0.496E+01 -.103E+01 -.447E+01 0.822E-04 -.447E-03 -.981E-04
-.417E+02 0.111E+03 -.311E+02 0.470E+02 -.111E+03 0.358E+02 -.530E+01 0.856E+00 -.470E+01 0.783E-05 0.133E-03 0.250E-04
-.412E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.351E+02 -.527E+01 0.851E+00 0.465E+01 -.128E-04 0.241E-03 0.911E-05
0.117E+01 -.572E+02 0.311E-02 -.104E+01 0.506E+02 -.348E+00 -.205E+00 0.672E+01 0.488E+00 -.521E-04 0.115E-02 0.552E-04
0.460E+02 -.574E+03 -.874E+02 -.523E+02 0.587E+03 0.884E+02 0.619E+01 -.126E+02 -.918E+00 -.510E-03 -.768E-03 0.345E-04
-.214E+03 -.809E+03 -.597E+02 0.258E+03 0.824E+03 0.512E+02 -.444E+02 -.150E+02 0.843E+01 0.294E-02 -.220E-02 0.143E-02
0.118E+03 -.829E+03 0.351E+03 -.133E+03 0.842E+03 -.392E+03 0.150E+02 -.133E+02 0.401E+02 -.157E-02 -.212E-02 -.194E-02
0.414E+02 -.802E+03 -.328E+03 -.523E+02 0.817E+03 0.372E+03 0.109E+02 -.156E+02 -.438E+02 0.126E-02 -.241E-02 0.331E-02
0.201E+03 -.744E+03 -.278E+02 -.228E+03 0.753E+03 0.377E+02 0.272E+02 -.875E+01 -.986E+01 -.333E-02 -.304E-02 -.120E-02
0.163E+02 -.832E+03 -.309E+02 -.178E+02 0.878E+03 0.343E+02 0.155E+01 -.461E+02 -.346E+01 -.192E-03 0.372E-02 0.259E-03
-.247E+03 -.759E+03 0.244E+03 0.278E+03 0.768E+03 -.256E+03 -.312E+02 -.892E+01 0.111E+02 0.164E-02 -.299E-02 -.527E-02
-----------------------------------------------------------------------------------------------
-.722E+02 0.643E+02 0.386E+02 0.114E-12 0.455E-12 -.568E-13 0.723E+02 -.643E+02 -.385E+02 -.597E-05 -.430E-01 -.310E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50844 7.79446 0.67920 0.003062 -0.007244 0.002832
6.51286 9.75630 4.81585 0.006651 -0.006079 0.006585
0.76038 7.78763 2.08744 0.003900 0.001419 0.005154
0.76030 9.71294 3.44269 0.016582 -0.007297 0.003596
6.57852 13.73125 4.75250 0.048204 0.066722 0.033509
0.80064 13.62460 3.32034 -0.011086 0.026202 -0.028489
6.50038 11.62063 0.71835 0.041055 -0.012564 -0.002155
6.48011 5.82031 4.79201 0.000709 0.000740 0.003755
0.76367 11.61648 2.08905 0.016360 0.025112 0.048082
0.73103 5.80149 3.39995 0.001236 0.000591 -0.002875
2.67046 16.76666 5.61361 0.272371 -0.143318 -0.067612
6.51202 7.80199 6.12284 0.000935 -0.000393 -0.001050
6.51017 9.73539 10.17657 0.005025 -0.006587 -0.007270
0.76269 7.83113 7.52558 0.006982 0.013191 -0.003634
0.76830 9.81899 8.81144 0.011224 0.023121 -0.027479
6.52588 13.60553 10.30265 -0.035157 0.026400 0.013620
0.78156 13.73474 8.91063 0.030570 0.423035 -0.100927
6.52053 11.75752 6.07461 0.000302 -0.009217 0.034569
6.48019 5.80190 10.21503 -0.000295 0.000073 0.002128
0.77076 11.80954 7.49061 0.001880 0.000747 -0.023381
0.73386 5.83027 8.83157 0.002552 0.002045 -0.000653
2.67671 7.79498 0.68030 -0.001315 0.000047 -0.002442
2.68005 9.75729 4.80754 -0.008722 0.064894 0.054079
4.59306 7.79898 2.08693 -0.002455 -0.005491 0.000725
4.60062 9.72120 3.44879 -0.013590 0.006070 -0.000187
2.71655 13.72824 4.71332 0.014291 0.001414 -0.019582
4.64956 13.68585 3.36372 0.082735 -0.001417 -0.078553
2.70447 11.61992 0.73968 -0.012299 -0.026677 -0.002502
2.64643 5.81387 4.78985 0.002752 0.016018 0.007249
4.61426 11.65604 2.14009 0.013091 -0.007995 -0.017737
4.56388 5.81249 3.40165 0.000578 -0.006539 -0.000754
2.67412 7.79867 6.11974 0.002584 0.035983 -0.017596
2.68738 9.74087 10.18395 -0.003323 -0.016018 -0.006003
4.59215 7.81373 7.51637 -0.001593 -0.001771 -0.000392
4.59802 9.79027 8.80360 -0.009494 -0.003498 0.002764
2.69716 13.59871 10.32376 0.034181 0.003549 0.015343
4.59906 13.69676 8.89613 0.004290 -0.068932 0.038486
2.68999 11.76880 6.07845 -0.005455 -0.006194 -0.001187
2.64979 5.80187 10.21647 0.001863 -0.000881 0.001524
4.60627 11.76943 7.49255 -0.020785 0.032228 -0.005933
4.56437 5.82046 8.82893 0.000453 -0.000879 -0.002585
4.54525 16.75066 8.08352 -0.086998 0.114394 0.035714
2.74138 15.08501 5.59294 -0.068599 -0.152677 0.182328
0.86326 14.92843 2.26652 -0.003716 -0.015266 -0.002293
2.56418 4.51040 5.85784 0.005706 0.010980 0.003719
0.64597 4.49136 2.34029 0.003945 -0.001927 -0.003855
2.78871 14.92155 0.50519 -0.009207 -0.023849 0.008949
0.89084 15.29480 8.44560 0.063595 -0.460600 0.292789
2.56345 4.49726 0.44508 0.003971 -0.000483 0.003399
0.64876 4.54900 7.73786 0.004387 0.000337 -0.004298
6.65111 14.98903 5.81114 0.045253 -0.113667 -0.008641
4.71494 14.97343 2.29206 0.010866 -0.040101 -0.022906
6.39388 4.51892 5.86199 0.004590 -0.001843 0.002503
4.48090 4.50406 2.33989 0.002193 -0.003605 -0.006357
6.60123 14.93826 0.47558 -0.015096 -0.003495 0.031428
4.57727 15.10052 8.07111 -0.042108 0.008727 -0.017166
6.39552 4.49731 0.44338 0.003150 -0.002647 0.003369
4.47891 4.53302 7.74233 0.006051 -0.001397 -0.003719
0.09616 15.04461 1.62104 -0.010716 -0.009854 -0.002854
7.15383 4.43710 6.51490 -0.002459 -0.002259 -0.004172
1.40466 4.40173 1.68858 -0.001672 -0.001544 0.001613
2.01880 15.04268 1.15253 0.004851 0.021703 0.005337
0.70349 15.83181 7.64610 0.080867 0.063590 -0.231698
7.15402 4.40582 1.09526 -0.001139 -0.002177 -0.003224
1.41163 4.45319 7.09010 -0.002341 -0.000159 0.001808
7.26836 15.75081 5.72258 -0.037965 0.080376 -0.085441
3.94286 15.06775 1.64548 0.004448 0.023822 0.024791
3.32330 4.42426 6.51074 -0.000757 0.003072 -0.004795
5.23915 4.41275 1.68783 -0.000871 -0.001460 0.001069
5.84529 15.05307 1.13971 -0.012051 0.016734 -0.000474
3.32224 4.40893 1.09694 -0.001555 -0.002133 -0.002204
5.24023 4.44445 7.09166 -0.001463 -0.003960 0.002356
3.36842 19.02994 7.08165 -0.078316 0.157618 0.141437
3.37767 17.42202 7.05827 -0.068270 0.090585 0.091177
6.04818 17.20529 7.80123 -0.080008 0.059308 -0.077859
2.10391 17.21323 4.16739 -0.151892 0.232916 -0.098288
4.20224 17.21277 9.56967 0.030324 -0.068359 0.219180
1.07802 16.83592 6.26220 -0.096924 -0.137876 0.029581
3.33805 20.00849 7.15120 0.022225 0.051830 -0.044348
4.27741 17.10874 5.09304 -0.023149 -0.315259 -0.310978
-----------------------------------------------------------------------------------
total drift: 0.048393 -0.016592 0.110235
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.7176438825 eV
energy without entropy= -445.6430235086 energy(sigma->0) = -445.69277042
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 11.4 %
volume of typ 2: 1.2 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.4 %
total charge
# of ion s p d tot
------------------------------------------
1 0.724 0.925 0.057 1.706
2 0.723 0.930 0.062 1.715
3 0.724 0.926 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.168 1.791
6 0.712 0.919 0.152 1.784
7 0.727 0.941 0.060 1.727
8 0.707 0.915 0.148 1.769
9 0.727 0.938 0.059 1.724
10 0.706 0.916 0.149 1.771
11 0.594 0.899 0.470 1.963
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.718
14 0.725 0.922 0.057 1.704
15 0.723 0.917 0.060 1.700
16 0.716 0.913 0.153 1.782
17 0.706 0.905 0.175 1.787
18 0.727 0.919 0.056 1.702
19 0.706 0.917 0.149 1.773
20 0.726 0.911 0.054 1.691
21 0.706 0.915 0.149 1.770
22 0.724 0.925 0.057 1.706
23 0.723 0.924 0.061 1.708
24 0.724 0.925 0.057 1.706
25 0.723 0.935 0.063 1.721
26 0.704 0.925 0.185 1.813
27 0.714 0.914 0.152 1.780
28 0.727 0.941 0.059 1.726
29 0.706 0.914 0.148 1.769
30 0.727 0.934 0.059 1.720
31 0.706 0.915 0.148 1.770
32 0.725 0.925 0.057 1.707
33 0.723 0.930 0.062 1.715
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.708
36 0.715 0.914 0.154 1.783
37 0.706 0.910 0.175 1.791
38 0.727 0.914 0.054 1.695
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.697
41 0.706 0.915 0.149 1.770
42 0.629 0.956 0.487 2.072
43 1.238 2.968 0.005 4.211
44 1.247 2.938 0.009 4.194
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.248 2.936 0.009 4.193
48 1.239 2.956 0.008 4.203
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.244 2.944 0.009 4.197
52 1.247 2.935 0.009 4.192
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.935 0.009 4.192
56 1.237 2.971 0.005 4.213
57 1.247 2.932 0.009 4.188
58 1.247 2.932 0.009 4.188
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.142
63 0.141 0.006 0.000 0.147
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.143 0.006 0.000 0.149
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.131 0.007 0.000 0.139
74 1.018 2.057 0.007 3.081
75 1.474 3.749 0.006 5.229
76 1.473 3.754 0.005 5.232
77 1.474 3.750 0.006 5.230
78 1.470 3.746 0.003 5.220
79 1.471 3.743 0.007 5.220
80 1.481 3.705 0.004 5.190
--------------------------------------------------
tot 61.80 110.37 5.04 177.21
total amount of memory used by VASP MPI-rank0 810216. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9201. 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): 803.457
User time (sec): 801.609
System time (sec): 1.848
Elapsed time (sec): 803.546
Maximum memory used (kb): 1580040.
Average memory used (kb): N/A
Minor page faults: 167198
Major page faults: 0
Voluntary context switches: 8815