iterations/neb0_image09_iter47_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 18:44:42
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 0.850 0.308 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.850 0.385 0.444- 12 2.35 25 2.35 4 2.35 18 2.36
3 0.100 0.308 0.193- 4 2.35 22 2.38 1 2.38 10 2.38
4 0.100 0.384 0.318- 9 2.34 2 2.35 3 2.35 23 2.36
5 0.860 0.543 0.440- 51 1.63 6 2.37 18 2.38 27 2.38
6 0.104 0.538 0.305- 44 1.68 9 2.35 26 2.37 5 2.37
7 0.848 0.459 0.066- 13 2.34 16 2.35 9 2.36 30 2.37
8 0.846 0.230 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.100 0.459 0.193- 4 2.34 6 2.35 7 2.36 28 2.36
10 0.096 0.229 0.314- 46 1.69 29 2.37 8 2.37 3 2.38
11 0.351 0.659 0.518- 76 1.62 80 1.70 43 1.71 74 1.73 78 1.77
12 0.850 0.308 0.565- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.850 0.385 0.939- 7 2.34 35 2.35 1 2.36 15 2.36
14 0.100 0.310 0.695- 15 2.37 32 2.37 12 2.37 21 2.39
15 0.101 0.388 0.813- 13 2.36 33 2.36 14 2.37 20 2.39
16 0.852 0.538 0.951- 55 1.67 7 2.35 17 2.39 37 2.40
17 0.103 0.543 0.821- 48 1.61 16 2.39 20 2.40 36 2.40
18 0.851 0.464 0.560- 2 2.36 20 2.38 40 2.38 5 2.38
19 0.846 0.229 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.101 0.467 0.690- 18 2.38 38 2.38 15 2.39 17 2.40
21 0.096 0.230 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.350 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 32 2.35 4 2.36 38 2.37
24 0.600 0.308 0.192- 25 2.36 22 2.38 1 2.38 31 2.38
25 0.601 0.384 0.318- 30 2.34 2 2.35 23 2.35 24 2.36
26 0.353 0.541 0.435- 43 1.62 6 2.37 27 2.37 38 2.37
27 0.608 0.542 0.311- 52 1.67 26 2.37 30 2.38 5 2.38
28 0.354 0.459 0.069- 33 2.34 36 2.34 9 2.36 30 2.37
29 0.346 0.230 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.603 0.461 0.199- 25 2.34 7 2.37 28 2.37 27 2.38
31 0.596 0.230 0.314- 54 1.69 8 2.37 29 2.37 24 2.38
32 0.349 0.308 0.565- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.351 0.385 0.940- 28 2.34 35 2.36 22 2.36 15 2.36
34 0.599 0.309 0.694- 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 2.38
36 0.354 0.537 0.953- 47 1.67 28 2.34 37 2.39 17 2.40
37 0.601 0.542 0.819- 56 1.62 40 2.39 36 2.39 16 2.40
38 0.351 0.464 0.560- 23 2.37 26 2.37 40 2.38 20 2.38
39 0.346 0.229 0.943- 49 1.69 21 2.36 41 2.36 22 2.38
40 0.601 0.465 0.691- 35 2.38 18 2.38 38 2.38 37 2.39
41 0.596 0.230 0.815- 58 1.69 39 2.36 19 2.36 34 2.39
42 0.588 0.663 0.745- 75 1.59 77 1.60 56 1.66 74 1.68
43 0.338 0.592 0.524- 26 1.62 11 1.71
44 0.113 0.589 0.208- 59 1.01 6 1.68
45 0.335 0.178 0.540- 68 1.00 29 1.69
46 0.085 0.177 0.216- 61 1.00 10 1.69
47 0.364 0.589 0.047- 62 1.01 36 1.67
48 0.110 0.604 0.780- 63 1.00 17 1.61
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 0.875 0.591 0.539- 66 0.99 5 1.63
52 0.617 0.591 0.210- 67 1.01 27 1.67
53 0.835 0.179 0.541- 60 1.00 8 1.69
54 0.585 0.178 0.216- 69 1.00 31 1.69
55 0.861 0.590 0.044- 70 1.02 16 1.67
56 0.595 0.597 0.744- 37 1.62 42 1.66
57 0.835 0.178 0.041- 64 1.00 19 1.69
58 0.585 0.179 0.714- 72 1.01 41 1.69
59 0.013 0.594 0.149- 44 1.01
60 0.934 0.175 0.601- 53 1.00
61 0.184 0.174 0.156- 46 1.00
62 0.264 0.594 0.107- 47 1.01
63 0.110 0.626 0.703- 48 1.00
64 0.934 0.174 0.101- 57 1.00
65 0.185 0.176 0.654- 50 1.01
66 0.951 0.622 0.532- 51 0.99
67 0.515 0.596 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 0.762 0.595 0.106- 55 1.02
71 0.434 0.174 0.101- 49 1.00
72 0.684 0.176 0.654- 58 1.01
73 0.438 0.753 0.653- 79 0.97
74 0.443 0.689 0.646- 42 1.68 11 1.73
75 0.785 0.681 0.719- 42 1.59
76 0.266 0.683 0.392- 11 1.62
77 0.546 0.679 0.884- 42 1.60
78 0.141 0.662 0.586- 11 1.77
79 0.437 0.791 0.660- 73 0.97
80 0.553 0.659 0.453- 11 1.70
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)
0.849597200 0.307943220 0.062588190
0.850225500 0.385263940 0.444352810
0.099530230 0.307640510 0.192566490
0.099699260 0.383588180 0.317824530
0.860092620 0.542761610 0.439663170
0.104314460 0.537929730 0.305234610
0.848321200 0.458941400 0.066325950
0.845894670 0.229975080 0.442239810
0.099623720 0.458716240 0.192724070
0.095640790 0.229194980 0.313641250
0.351171280 0.659416140 0.517829970
0.850096970 0.308199500 0.565182730
0.849602240 0.384572540 0.938826430
0.099896190 0.309577050 0.694619910
0.100663640 0.388264320 0.812974830
0.852288670 0.537594320 0.951080700
0.103411020 0.543422960 0.820623990
0.851187100 0.464291840 0.560463840
0.845962750 0.229283720 0.942574160
0.101289050 0.466799820 0.690481260
0.096165350 0.230471310 0.814960450
0.349553600 0.307977240 0.062679630
0.350013620 0.385348060 0.443869080
0.599604140 0.308119520 0.192479490
0.600535360 0.384003860 0.318296600
0.353039750 0.541136610 0.434525330
0.607860380 0.541572740 0.311026790
0.353558100 0.458843600 0.068772950
0.345533490 0.229721990 0.442074970
0.602622750 0.460769750 0.198613770
0.595812410 0.229698010 0.313871860
0.349118340 0.308082830 0.564658850
0.350949370 0.384811200 0.939714730
0.599387230 0.308720440 0.693571350
0.600048170 0.386807160 0.812343130
0.353757480 0.537104960 0.953420320
0.600872040 0.541701360 0.818796670
0.351494190 0.464410320 0.560243830
0.346225680 0.229274470 0.942705960
0.601238390 0.465037490 0.690876680
0.595995090 0.229982360 0.814605730
0.588315750 0.662853810 0.745168330
0.337746010 0.592160200 0.523745850
0.112965160 0.589471790 0.208394840
0.334891520 0.178168650 0.540365520
0.084594670 0.177461610 0.215911860
0.364042390 0.589356040 0.046841950
0.109604730 0.604476690 0.780406260
0.334865520 0.177780390 0.041069990
0.084967000 0.179955630 0.713857730
0.874989740 0.590885840 0.539470140
0.616692760 0.591395670 0.210033410
0.834630140 0.178527860 0.540763660
0.585025560 0.178063970 0.215850970
0.861310670 0.590057180 0.044192850
0.595166690 0.597252630 0.744204890
0.834880190 0.177779810 0.040901980
0.584798340 0.179187780 0.714293720
0.012659430 0.594330660 0.149029700
0.933759450 0.175302410 0.600997720
0.183576740 0.173892290 0.155799830
0.263646150 0.594159820 0.106765070
0.110430710 0.625847010 0.702994010
0.933876280 0.174080310 0.100977040
0.184519910 0.176044840 0.654162890
0.950509410 0.622311540 0.531576870
0.514862350 0.595593480 0.151759620
0.433921740 0.174722830 0.600567560
0.683999460 0.174426320 0.155744640
0.762495410 0.594658380 0.105653700
0.433838830 0.174245570 0.101210940
0.684108100 0.175599140 0.654289160
0.438280160 0.753008020 0.653022320
0.443100050 0.689163500 0.646147460
0.784626940 0.680627680 0.719489350
0.265713360 0.682775480 0.391976310
0.545955460 0.679263040 0.884484100
0.141129900 0.661995310 0.585721560
0.436625260 0.791208200 0.659636220
0.553027240 0.659370510 0.452844540
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)
0.84959720 0.30794322 0.06258819
0.85022550 0.38526394 0.44435281
0.09953023 0.30764051 0.19256649
0.09969926 0.38358818 0.31782453
0.86009262 0.54276161 0.43966317
0.10431446 0.53792973 0.30523461
0.84832120 0.45894140 0.06632595
0.84589467 0.22997508 0.44223981
0.09962372 0.45871624 0.19272407
0.09564079 0.22919498 0.31364125
0.35117128 0.65941614 0.51782997
0.85009697 0.30819950 0.56518273
0.84960224 0.38457254 0.93882643
0.09989619 0.30957705 0.69461991
0.10066364 0.38826432 0.81297483
0.85228867 0.53759432 0.95108070
0.10341102 0.54342296 0.82062399
0.85118710 0.46429184 0.56046384
0.84596275 0.22928372 0.94257416
0.10128905 0.46679982 0.69048126
0.09616535 0.23047131 0.81496045
0.34955360 0.30797724 0.06267963
0.35001362 0.38534806 0.44386908
0.59960414 0.30811952 0.19247949
0.60053536 0.38400386 0.31829660
0.35303975 0.54113661 0.43452533
0.60786038 0.54157274 0.31102679
0.35355810 0.45884360 0.06877295
0.34553349 0.22972199 0.44207497
0.60262275 0.46076975 0.19861377
0.59581241 0.22969801 0.31387186
0.34911834 0.30808283 0.56465885
0.35094937 0.38481120 0.93971473
0.59938723 0.30872044 0.69357135
0.60004817 0.38680716 0.81234313
0.35375748 0.53710496 0.95342032
0.60087204 0.54170136 0.81879667
0.35149419 0.46441032 0.56024383
0.34622568 0.22927447 0.94270596
0.60123839 0.46503749 0.69087668
0.59599509 0.22998236 0.81460573
0.58831575 0.66285381 0.74516833
0.33774601 0.59216020 0.52374585
0.11296516 0.58947179 0.20839484
0.33489152 0.17816865 0.54036552
0.08459467 0.17746161 0.21591186
0.36404239 0.58935604 0.04684195
0.10960473 0.60447669 0.78040626
0.33486552 0.17778039 0.04106999
0.08496700 0.17995563 0.71385773
0.87498974 0.59088584 0.53947014
0.61669276 0.59139567 0.21003341
0.83463014 0.17852786 0.54076366
0.58502556 0.17806397 0.21585097
0.86131067 0.59005718 0.04419285
0.59516669 0.59725263 0.74420489
0.83488019 0.17777981 0.04090198
0.58479834 0.17918778 0.71429372
0.01265943 0.59433066 0.14902970
0.93375945 0.17530241 0.60099772
0.18357674 0.17389229 0.15579983
0.26364615 0.59415982 0.10676507
0.11043071 0.62584701 0.70299401
0.93387628 0.17408031 0.10097704
0.18451991 0.17604484 0.65416289
0.95050941 0.62231154 0.53157687
0.51486235 0.59559348 0.15175962
0.43392174 0.17472283 0.60056756
0.68399946 0.17442632 0.15574464
0.76249541 0.59465838 0.10565370
0.43383883 0.17424557 0.10121094
0.68410810 0.17559914 0.65428916
0.43828016 0.75300802 0.65302232
0.44310005 0.68916350 0.64614746
0.78462694 0.68062768 0.71948935
0.26571336 0.68277548 0.39197631
0.54595546 0.67926304 0.88448410
0.14112990 0.66199531 0.58572156
0.43662526 0.79120820 0.65963622
0.55302724 0.65937051 0.45284454
position of ions in cartesian coordinates (Angst):
6.51054830 7.79903158 0.67828449
6.51536303 9.75727160 4.81556693
0.76271011 7.79136508 2.08689312
0.76400540 9.71483096 3.44434707
6.59097576 13.74608909 4.76474409
0.79937214 13.62371593 3.30790683
6.50077019 11.62324168 0.71879156
6.48217545 5.82439487 4.79266780
0.76342653 11.61753924 2.08860085
0.73290494 5.80463790 3.39901177
2.69106064 16.70050504 5.61185802
6.51437809 7.80552218 6.12503219
6.51058693 9.73976106 10.17430612
0.76551449 7.84041028 7.52777657
0.77139554 9.83325982 8.81041961
6.53117331 13.61522127 10.30710883
0.79244899 13.76283857 8.89331554
6.52273187 11.75874800 6.07389235
6.48269715 5.80688535 10.21492124
0.77618812 11.82226560 7.48292494
0.73692469 5.83696249 8.83193829
2.67866419 7.79989318 0.67927545
2.68218937 9.75940204 4.81032463
4.59482649 7.80349659 2.08595028
4.60196252 9.72535856 3.44946301
2.70537891 13.70493401 4.70906398
4.65809488 13.71597953 3.37067819
2.70935108 11.62076478 0.74531034
2.64785769 5.81798506 4.79088139
4.61795840 11.66954684 2.15242907
4.56577008 5.81737774 3.40151095
2.67532875 7.80256737 6.11935477
2.68936012 9.74580541 10.18393285
4.59316428 7.81871561 7.51641305
4.59822913 9.79635550 8.80357371
2.71087894 13.60282764 10.33246390
4.60454253 13.71923698 8.87351240
2.69353513 11.76174865 6.07150805
2.65316201 5.80665108 10.21634959
4.60734991 11.77763248 7.48721021
4.56716997 5.82457925 8.82809409
4.50832242 16.78756816 8.07558294
2.58818145 14.99716766 5.67596995
0.86566332 14.92908045 2.25842906
2.56630721 4.51233486 5.85608164
0.64825742 4.49442823 2.33989296
2.78969324 14.92614894 0.50763839
0.83991201 15.30909755 8.45746555
2.56610797 4.50250171 0.44508616
0.65111062 4.55759228 7.73626182
6.70513388 14.96489296 5.84637817
4.72577829 14.97780502 2.27618667
6.39585423 4.52143229 5.86039638
4.48310937 4.50968372 2.33923308
6.60030980 14.94390615 0.47892941
4.56082186 15.12613956 8.06514189
6.39777038 4.50248702 0.44326539
4.48136816 4.53814555 7.74098676
0.09701048 15.05213716 1.61507361
7.15549204 4.43974390 6.51316855
1.40676692 4.40403091 1.68844327
2.02034681 15.04781043 1.15704082
0.84624157 15.85032654 7.61852886
7.15638732 4.40879275 1.09431444
1.41399452 4.45854683 7.08933332
7.28384866 15.76078652 5.76083675
3.94544167 15.08411959 1.64465846
3.32518569 4.42506534 6.50850680
5.24155626 4.41755587 1.68784516
5.84307858 15.06043706 1.14499662
3.32455034 4.41297815 1.09684927
5.24238878 4.44725894 7.09070174
3.35858469 19.07083172 7.07697267
3.39551999 17.45389263 7.00246802
6.01267470 17.23771275 7.79729315
2.03618805 17.29210836 4.24794919
4.18371129 17.20315160 9.58538416
1.08149254 16.76582562 6.34761683
3.34590303 20.03829711 7.14864922
4.23790304 16.69934941 4.90759402
--------------------------------------------------------------------------------------------------------
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 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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 2352
Maximum index for augmentation-charges 4215 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1704
total energy-change (2. order) : 0.2097411E+04 (-0.1161192E+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 = 24124.28626289
-Hartree energ DENC = -38297.64076572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28965360
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.00297516
eigenvalues EBANDS = -539.61429973
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2097.41117910 eV
energy without entropy = 2097.40820393 energy(sigma->0) = 2097.41018738
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) :-0.2240320E+04 (-0.2150350E+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 = 24124.28626289
-Hartree energ DENC = -38297.64076572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28965360
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01454313
eigenvalues EBANDS = -2779.94587619
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -142.90882940 eV
energy without entropy = -142.92337253 energy(sigma->0) = -142.91367711
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1824
total energy-change (2. order) :-0.3233450E+03 (-0.3199720E+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 = 24124.28626289
-Hartree energ DENC = -38297.64076572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28965360
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01516380
eigenvalues EBANDS = -3103.26117036
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -466.25383050 eV
energy without entropy = -466.23866670 energy(sigma->0) = -466.24877590
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1976
total energy-change (2. order) :-0.1298591E+02 (-0.1293353E+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 = 24124.28626289
-Hartree energ DENC = -38297.64076572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28965360
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01584974
eigenvalues EBANDS = -3116.24639576
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.23974183 eV
energy without entropy = -479.22389209 energy(sigma->0) = -479.23445859
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) :-0.4671811E+00 (-0.4669140E+00)
number of electron 325.9999813 magnetization
augmentation part 12.2104829 magnetization
Broyden mixing:
rms(total) = 0.42735E+01 rms(broyden)= 0.42702E+01
rms(prec ) = 0.44569E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38297.64076572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.28965360
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.01588822
eigenvalues EBANDS = -3116.71353832
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -479.70692288 eV
energy without entropy = -479.69103466 energy(sigma->0) = -479.70162681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2008
total energy-change (2. order) : 0.3256413E+02 (-0.1426197E+02)
number of electron 325.9999846 magnetization
augmentation part 9.4589877 magnetization
Broyden mixing:
rms(total) = 0.27154E+01 rms(broyden)= 0.27135E+01
rms(prec ) = 0.27763E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
0.9084
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38703.30455840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.53771330
PAW double counting = 19905.42977388 -19236.45716268
entropy T*S EENTRO = 0.01004042
eigenvalues EBANDS = -2698.52673221
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.14278859 eV
energy without entropy = -447.15282901 energy(sigma->0) = -447.14613540
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.1920592E+01 (-0.7486180E+01)
number of electron 325.9999852 magnetization
augmentation part 9.1097868 magnetization
Broyden mixing:
rms(total) = 0.13659E+01 rms(broyden)= 0.13641E+01
rms(prec ) = 0.14328E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9944
1.1952 0.7935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38759.10427483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.58095990
PAW double counting = 26903.48683553 -26234.56478704
entropy T*S EENTRO = -0.01477748
eigenvalues EBANDS = -2648.61547377
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.06338060 eV
energy without entropy = -449.04860312 energy(sigma->0) = -449.05845477
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 2440
total energy-change (2. order) : 0.2803648E+01 (-0.8085699E+00)
number of electron 325.9999850 magnetization
augmentation part 9.0881798 magnetization
Broyden mixing:
rms(total) = 0.86238E+00 rms(broyden)= 0.86065E+00
rms(prec ) = 0.91551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0509
1.4528 1.1625 0.5374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38766.86750890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.12338242
PAW double counting = 30838.49962318 -30169.16040907
entropy T*S EENTRO = -0.02330233
eigenvalues EBANDS = -2640.99965458
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.25973219 eV
energy without entropy = -446.23642986 energy(sigma->0) = -446.25196475
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.5611498E+00 (-0.1493637E+01)
number of electron 325.9999848 magnetization
augmentation part 9.4152670 magnetization
Broyden mixing:
rms(total) = 0.48433E+00 rms(broyden)= 0.48139E+00
rms(prec ) = 0.56164E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1434
2.1862 0.9663 0.9663 0.4546
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38786.09902478
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.79204166
PAW double counting = 33171.21679175 -32501.74653376
entropy T*S EENTRO = -0.00683499
eigenvalues EBANDS = -2624.14545899
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.82088201 eV
energy without entropy = -446.81404703 energy(sigma->0) = -446.81860369
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 2104
total energy-change (2. order) : 0.8215878E+00 (-0.5947977E-01)
number of electron 325.9999848 magnetization
augmentation part 9.2084766 magnetization
Broyden mixing:
rms(total) = 0.32112E+00 rms(broyden)= 0.31878E+00
rms(prec ) = 0.35357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
2.2654 1.0809 1.0809 0.8499 0.4081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38812.80229572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.57032510
PAW double counting = 34964.66587100 -34295.45007288
entropy T*S EENTRO = -0.05187996
eigenvalues EBANDS = -2599.09937884
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.99929420 eV
energy without entropy = -445.94741424 energy(sigma->0) = -445.98200088
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 1904
total energy-change (2. order) :-0.1141775E+00 (-0.2333497E+00)
number of electron 325.9999850 magnetization
augmentation part 9.3263063 magnetization
Broyden mixing:
rms(total) = 0.40684E+00 rms(broyden)= 0.40444E+00
rms(prec ) = 0.47498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0974
2.3088 1.4772 0.9497 0.9497 0.5503 0.3487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38818.32772880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.02707906
PAW double counting = 35029.70314194 -34360.43959215
entropy T*S EENTRO = 0.01144433
eigenvalues EBANDS = -2594.25595314
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.11347166 eV
energy without entropy = -446.12491599 energy(sigma->0) = -446.11728643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.9553392E-01 (-0.2147081E+00)
number of electron 325.9999849 magnetization
augmentation part 9.1324138 magnetization
Broyden mixing:
rms(total) = 0.32382E+00 rms(broyden)= 0.32052E+00
rms(prec ) = 0.36549E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1986
2.3396 2.3396 0.9677 0.9677 0.9514 0.5123 0.3119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38816.83838073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.21368864
PAW double counting = 35026.27741928 -34356.97173114
entropy T*S EENTRO = -0.04682090
eigenvalues EBANDS = -2595.82024998
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.01793773 eV
energy without entropy = -445.97111683 energy(sigma->0) = -446.00233077
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 2176
total energy-change (2. order) :-0.4200913E-01 (-0.1806985E+00)
number of electron 325.9999849 magnetization
augmentation part 9.3324005 magnetization
Broyden mixing:
rms(total) = 0.37173E+00 rms(broyden)= 0.36939E+00
rms(prec ) = 0.42977E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1352
2.4047 2.4047 0.9676 0.9676 0.9325 0.6456 0.4679 0.2908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38814.41794367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.93926799
PAW double counting = 34698.82711906 -34029.35876303
entropy T*S EENTRO = -0.01159383
eigenvalues EBANDS = -2598.20617046
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.05994686 eV
energy without entropy = -446.04835303 energy(sigma->0) = -446.05608225
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1992
total energy-change (2. order) : 0.1010193E+00 (-0.2976487E-01)
number of electron 325.9999849 magnetization
augmentation part 9.2474636 magnetization
Broyden mixing:
rms(total) = 0.40865E-01 rms(broyden)= 0.36354E-01
rms(prec ) = 0.43671E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1262
2.4733 2.4733 1.0972 0.9746 0.9746 0.6859 0.6859 0.4790 0.2924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38813.49465702
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03591116
PAW double counting = 34694.16442884 -34024.69283942
entropy T*S EENTRO = -0.07531631
eigenvalues EBANDS = -2599.06459190
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.95892756 eV
energy without entropy = -445.88361125 energy(sigma->0) = -445.93382212
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 2000
total energy-change (2. order) :-0.8454851E-02 (-0.2297808E-02)
number of electron 325.9999849 magnetization
augmentation part 9.2352800 magnetization
Broyden mixing:
rms(total) = 0.31444E-01 rms(broyden)= 0.30640E-01
rms(prec ) = 0.35136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1151
2.5835 2.5835 1.1827 0.8698 0.8698 0.8300 0.8300 0.6309 0.4785 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38813.75984037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.08243784
PAW double counting = 34693.22170206 -34023.74650748
entropy T*S EENTRO = -0.07909307
eigenvalues EBANDS = -2598.85421848
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96738241 eV
energy without entropy = -445.88828934 energy(sigma->0) = -445.94101805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1872
total energy-change (2. order) :-0.1608262E-02 (-0.4795237E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2425240 magnetization
Broyden mixing:
rms(total) = 0.15786E-01 rms(broyden)= 0.15724E-01
rms(prec ) = 0.20281E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1320
2.8739 2.3099 1.6754 0.9808 0.9808 0.8783 0.6944 0.6944 0.5995 0.4720
0.2920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38813.82369609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.11331082
PAW double counting = 34657.76155607 -33988.27722048
entropy T*S EENTRO = -0.07809240
eigenvalues EBANDS = -2598.83298569
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.96899067 eV
energy without entropy = -445.89089827 energy(sigma->0) = -445.94295987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1928
total energy-change (2. order) :-0.1948286E-02 (-0.2230846E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2312292 magnetization
Broyden mixing:
rms(total) = 0.19233E-01 rms(broyden)= 0.19104E-01
rms(prec ) = 0.22700E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1542
2.9861 2.2265 2.2265 0.8324 0.8324 0.9272 0.9272 0.7722 0.7722 0.5748
0.4805 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38813.99253193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.16006385
PAW double counting = 34656.60348097 -33987.12727874
entropy T*S EENTRO = -0.07879094
eigenvalues EBANDS = -2598.70401928
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97093896 eV
energy without entropy = -445.89214802 energy(sigma->0) = -445.94467531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.2605757E-02 (-0.3155980E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2427123 magnetization
Broyden mixing:
rms(total) = 0.29516E-01 rms(broyden)= 0.29348E-01
rms(prec ) = 0.34668E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2009
3.3272 2.3424 2.0352 1.3374 0.9333 0.9333 0.9445 0.9445 0.7088 0.7088
0.6242 0.4799 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38813.80662479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15599540
PAW double counting = 34644.76515298 -33975.29225679
entropy T*S EENTRO = -0.07823603
eigenvalues EBANDS = -2598.88571257
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97354472 eV
energy without entropy = -445.89530869 energy(sigma->0) = -445.94746604
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 2216
total energy-change (2. order) :-0.2877196E-02 (-0.5268621E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2257911 magnetization
Broyden mixing:
rms(total) = 0.41839E-01 rms(broyden)= 0.41561E-01
rms(prec ) = 0.47933E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2212
3.1475 2.5314 2.5314 1.5648 0.9129 0.9129 1.0004 1.0004 0.7545 0.7545
0.6044 0.6044 0.4857 0.2922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38813.02337357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14428045
PAW double counting = 34632.12731770 -33962.65023667
entropy T*S EENTRO = -0.07803526
eigenvalues EBANDS = -2599.66451166
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97642191 eV
energy without entropy = -445.89838666 energy(sigma->0) = -445.95041016
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 1856
total energy-change (2. order) :-0.7146701E-03 (-0.1082558E-03)
number of electron 325.9999849 magnetization
augmentation part 9.2356948 magnetization
Broyden mixing:
rms(total) = 0.97694E-02 rms(broyden)= 0.96396E-02
rms(prec ) = 0.10964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
3.6976 2.7163 2.2953 2.0191 0.9631 0.9631 1.0233 1.0233 0.7631 0.7631
0.2922 0.6908 0.6908 0.4835 0.5714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38812.85672423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.13728055
PAW double counting = 34637.41642110 -33967.93852874
entropy T*S EENTRO = -0.07814535
eigenvalues EBANDS = -2599.82557701
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97713658 eV
energy without entropy = -445.89899123 energy(sigma->0) = -445.95108813
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) :-0.1192660E-02 (-0.5787636E-04)
number of electron 325.9999849 magnetization
augmentation part 9.2373875 magnetization
Broyden mixing:
rms(total) = 0.32245E-02 rms(broyden)= 0.31329E-02
rms(prec ) = 0.35953E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3053
4.7450 2.7205 2.3459 1.7157 1.1022 1.1022 1.0305 1.0305 0.7861 0.7861
0.2922 0.7567 0.7567 0.6709 0.4843 0.5589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38812.78733631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14288440
PAW double counting = 34636.58958539 -33967.11120569
entropy T*S EENTRO = -0.07829892
eigenvalues EBANDS = -2599.90209521
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97832924 eV
energy without entropy = -445.90003033 energy(sigma->0) = -445.95222960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1936
total energy-change (2. order) :-0.5502327E-03 (-0.2654906E-04)
number of electron 325.9999849 magnetization
augmentation part 9.2382977 magnetization
Broyden mixing:
rms(total) = 0.92413E-02 rms(broyden)= 0.91974E-02
rms(prec ) = 0.10504E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3063
4.9949 2.8939 2.4057 1.6403 1.1455 1.1455 0.9275 0.9275 0.8811 0.8811
0.2922 0.7989 0.7989 0.7111 0.7111 0.4843 0.5682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38812.81894910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14799511
PAW double counting = 34639.12625375 -33969.65040701
entropy T*S EENTRO = -0.07843105
eigenvalues EBANDS = -2599.87347827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97887947 eV
energy without entropy = -445.90044843 energy(sigma->0) = -445.95273579
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 1672
total energy-change (2. order) :-0.2016390E-03 (-0.7081393E-05)
number of electron 325.9999849 magnetization
augmentation part 9.2372398 magnetization
Broyden mixing:
rms(total) = 0.31909E-02 rms(broyden)= 0.31774E-02
rms(prec ) = 0.35625E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
5.7367 2.7832 2.2917 1.7518 1.7518 1.0521 1.0521 0.9368 0.9368 0.8074
0.8074 0.8584 0.8584 0.2922 0.6832 0.6832 0.4845 0.5566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38812.71688438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14462325
PAW double counting = 34640.98291658 -33971.50643756
entropy T*S EENTRO = -0.07850329
eigenvalues EBANDS = -2599.97293281
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97908111 eV
energy without entropy = -445.90057783 energy(sigma->0) = -445.95291335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1688
total energy-change (2. order) :-0.1836586E-03 (-0.4596221E-05)
number of electron 325.9999849 magnetization
augmentation part 9.2372602 magnetization
Broyden mixing:
rms(total) = 0.17012E-02 rms(broyden)= 0.16959E-02
rms(prec ) = 0.19739E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3932
6.1618 3.0115 2.3071 2.3071 1.3293 1.3293 1.0508 1.0508 0.9637 0.9637
0.8053 0.8053 0.2922 0.8293 0.7594 0.7594 0.6965 0.4844 0.5636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38812.66074326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14271924
PAW double counting = 34639.85787562 -33970.38121350
entropy T*S EENTRO = -0.07851564
eigenvalues EBANDS = -2600.02752432
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97926477 eV
energy without entropy = -445.90074913 energy(sigma->0) = -445.95309289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1288
total energy-change (2. order) :-0.1868596E-03 (-0.2228322E-05)
number of electron 325.9999849 magnetization
augmentation part 9.2362772 magnetization
Broyden mixing:
rms(total) = 0.21705E-02 rms(broyden)= 0.21491E-02
rms(prec ) = 0.25135E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
7.0792 3.1377 2.5256 2.5256 1.3734 1.3734 1.0663 1.0663 0.9639 0.9639
0.8102 0.8102 0.2922 0.8325 0.8325 0.7621 0.7621 0.4845 0.5607 0.6591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38812.64216907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14370762
PAW double counting = 34641.95036487 -33972.47424658
entropy T*S EENTRO = -0.07849074
eigenvalues EBANDS = -2600.04675483
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97945163 eV
energy without entropy = -445.90096089 energy(sigma->0) = -445.95328805
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1144
total energy-change (2. order) :-0.8382299E-04 (-0.7455273E-06)
number of electron 325.9999849 magnetization
augmentation part 9.2365439 magnetization
Broyden mixing:
rms(total) = 0.90950E-03 rms(broyden)= 0.90855E-03
rms(prec ) = 0.10653E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
7.1694 3.3030 2.5491 2.4086 1.4770 1.0506 1.0506 1.1861 1.1861 0.9850
0.9850 0.2922 0.8175 0.8175 0.8111 0.8111 0.4845 0.7855 0.7122 0.7122
0.5602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38812.62855128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14365054
PAW double counting = 34642.09196726 -33972.61580775
entropy T*S EENTRO = -0.07847612
eigenvalues EBANDS = -2600.06045520
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97953545 eV
energy without entropy = -445.90105934 energy(sigma->0) = -445.95337675
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 952
total energy-change (2. order) :-0.2846300E-04 (-0.3179372E-06)
number of electron 325.9999849 magnetization
augmentation part 9.2370264 magnetization
Broyden mixing:
rms(total) = 0.95008E-03 rms(broyden)= 0.93857E-03
rms(prec ) = 0.10824E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5047
7.5061 3.1561 3.1561 2.4132 1.8597 1.8597 1.0784 1.0784 1.1418 1.1418
0.9810 0.9810 0.8117 0.8117 0.2922 0.8025 0.8025 0.4845 0.8025 0.5605
0.6904 0.6904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38812.63161041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14384189
PAW double counting = 34642.28850334 -33972.81255057
entropy T*S EENTRO = -0.07847292
eigenvalues EBANDS = -2600.05741235
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97956392 eV
energy without entropy = -445.90109100 energy(sigma->0) = -445.95340628
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1096
total energy-change (2. order) :-0.3750432E-04 (-0.3169882E-06)
number of electron 325.9999849 magnetization
augmentation part 9.2367010 magnetization
Broyden mixing:
rms(total) = 0.34401E-03 rms(broyden)= 0.33769E-03
rms(prec ) = 0.38961E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5079
7.6500 3.9780 2.8007 2.3252 2.3252 1.5631 1.0547 1.0547 1.1025 1.1025
0.9879 0.9879 0.2922 0.8126 0.8126 0.8007 0.8007 0.9151 0.8779 0.4845
0.5606 0.6959 0.6959
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38812.61619850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14397595
PAW double counting = 34641.89953526 -33972.42375885
entropy T*S EENTRO = -0.07848043
eigenvalues EBANDS = -2600.07281194
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97960142 eV
energy without entropy = -445.90112099 energy(sigma->0) = -445.95344128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8243729E-05 (-0.5543798E-07)
number of electron 325.9999849 magnetization
augmentation part 9.2367010 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 24124.28626289
-Hartree energ DENC = -38812.61377402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.14400405
PAW double counting = 34642.07792282 -33972.60219661
entropy T*S EENTRO = -0.07848085
eigenvalues EBANDS = -2600.07522216
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.97960967 eV
energy without entropy = -445.90112882 energy(sigma->0) = -445.95344938
--------------------------------------------------------------------------------------------------------
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 -89.9376 2 -89.9411 3 -89.9307 4 -89.9203 5 -90.0719
6 -90.0826 7 -89.8133 8 -90.2811 9 -89.8030 10 -90.2733
11 -89.7745 12 -89.9019 13 -89.9403 14 -89.9297 15 -90.0255
16 -90.2432 17 -90.2007 18 -89.9181 19 -90.2661 20 -89.9830
21 -90.2811 22 -89.9354 23 -89.9466 24 -89.9361 25 -89.9123
26 -89.9833 27 -90.1469 28 -89.8113 29 -90.2834 30 -89.8355
31 -90.2757 32 -89.9034 33 -89.9463 34 -89.9141 35 -89.9899
36 -90.2162 37 -90.3222 38 -89.9170 39 -90.2661 40 -89.9791
41 -90.2782 42 -90.0148 43 -76.0503 44 -76.8453 45 -77.0522
46 -77.0528 47 -76.8121 48 -76.2935 49 -77.0539 50 -77.0613
51 -76.3825 52 -76.8327 53 -77.0456 54 -77.0526 55 -76.8472
56 -76.5666 57 -77.0554 58 -77.0504 59 -40.0380 60 -40.3624
61 -40.3906 62 -39.9374 63 -39.4396 64 -40.3885 65 -40.3654
66 -39.9257 67 -40.0128 68 -40.3723 69 -40.3877 70 -39.9469
71 -40.3889 72 -40.3592 73 -37.5692 74 -67.8948 75 -80.1997
76 -79.4253 77 -80.2479 78 -79.7121 79 -77.7757 80 -79.1215
E-fermi : -0.9618 XC(G=0): -5.5291 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6601 2.00000
2 -24.1488 2.00000
3 -24.0311 2.00000
4 -23.3747 2.00000
5 -22.8869 2.00000
6 -22.0768 2.00000
7 -21.7927 2.00000
8 -21.7494 2.00000
9 -21.6791 2.00000
10 -21.2634 2.00000
11 -21.2622 2.00000
12 -21.2605 2.00000
13 -21.2563 2.00000
14 -21.0952 2.00000
15 -21.0565 2.00000
16 -20.8246 2.00000
17 -20.7645 2.00000
18 -20.6384 2.00000
19 -20.5711 2.00000
20 -20.5020 2.00000
21 -20.4160 2.00000
22 -20.0323 2.00000
23 -14.8606 2.00000
24 -12.4426 2.00000
25 -11.7496 2.00000
26 -11.4388 2.00000
27 -11.3703 2.00000
28 -11.0115 2.00000
29 -10.9503 2.00000
30 -10.8177 2.00000
31 -10.6389 2.00000
32 -10.4900 2.00000
33 -10.4809 2.00000
34 -10.3720 2.00000
35 -10.3583 2.00000
36 -10.2461 2.00000
37 -10.1815 2.00000
38 -10.1364 2.00000
39 -10.1212 2.00000
40 -10.0692 2.00000
41 -9.7480 2.00000
42 -9.7254 2.00000
43 -9.6967 2.00000
44 -9.6330 2.00000
45 -9.5613 2.00000
46 -9.3849 2.00000
47 -9.2744 2.00000
48 -9.2433 2.00000
49 -9.1071 2.00000
50 -8.9079 2.00000
51 -8.8962 2.00000
52 -8.7476 2.00000
53 -8.6958 2.00000
54 -8.5464 2.00000
55 -8.3549 2.00000
56 -8.1552 2.00000
57 -7.9292 2.00000
58 -7.8974 2.00000
59 -7.8186 2.00000
60 -7.7763 2.00000
61 -7.7224 2.00000
62 -7.6348 2.00000
63 -7.4924 2.00000
64 -7.2948 2.00000
65 -7.1890 2.00000
66 -7.0806 2.00000
67 -7.0316 2.00000
68 -6.9881 2.00000
69 -6.9269 2.00000
70 -6.9189 2.00000
71 -6.8309 2.00000
72 -6.6953 2.00000
73 -6.5829 2.00000
74 -6.5259 2.00000
75 -6.3584 2.00000
76 -6.3361 2.00000
77 -6.2810 2.00000
78 -6.2516 2.00000
79 -6.1006 2.00000
80 -5.9573 2.00000
81 -5.9040 2.00000
82 -5.8817 2.00000
83 -5.7981 2.00000
84 -5.7771 2.00000
85 -5.6564 2.00000
86 -5.5987 2.00000
87 -5.5527 2.00000
88 -5.5176 2.00000
89 -5.4837 2.00000
90 -5.1925 2.00000
91 -5.1355 2.00000
92 -5.0937 2.00000
93 -5.0818 2.00000
94 -5.0738 2.00000
95 -5.0535 2.00000
96 -4.9751 2.00000
97 -4.9347 2.00000
98 -4.8503 2.00000
99 -4.8244 2.00000
100 -4.8039 2.00000
101 -4.7843 2.00000
102 -4.7270 2.00000
103 -4.7219 2.00000
104 -4.6746 2.00000
105 -4.6700 2.00000
106 -4.6208 2.00000
107 -4.5665 2.00000
108 -4.5248 2.00000
109 -4.5032 2.00000
110 -4.4833 2.00000
111 -4.4428 2.00000
112 -4.3075 2.00000
113 -4.2817 2.00000
114 -4.2125 2.00000
115 -4.2008 2.00000
116 -4.1848 2.00000
117 -4.1335 2.00000
118 -4.1232 2.00000
119 -4.0650 2.00000
120 -3.9939 2.00000
121 -3.9548 2.00000
122 -3.8836 2.00000
123 -3.8299 2.00000
124 -3.7960 2.00000
125 -3.7348 2.00000
126 -3.6893 2.00000
127 -3.6175 2.00000
128 -3.6075 2.00000
129 -3.5666 2.00000
130 -3.5630 2.00000
131 -3.5405 2.00000
132 -3.4808 2.00000
133 -3.3859 2.00000
134 -3.2925 2.00000
135 -3.2348 2.00000
136 -3.2193 2.00000
137 -2.9233 2.00000
138 -2.6872 2.00000
139 -2.6786 2.00000
140 -2.6152 2.00000
141 -2.5087 2.00000
142 -2.4334 2.00000
143 -2.4160 2.00000
144 -2.3781 2.00000
145 -2.3735 2.00000
146 -2.3228 2.00000
147 -2.3037 2.00000
148 -2.2953 2.00000
149 -2.2648 2.00000
150 -2.1593 2.00000
151 -2.0794 2.00000
152 -2.0461 2.00000
153 -2.0315 2.00000
154 -2.0055 2.00000
155 -1.9662 2.00000
156 -1.9142 2.00000
157 -1.8538 2.00000
158 -1.7466 2.00000
159 -1.6576 2.00001
160 -1.5244 2.00051
161 -1.0974 1.90398
162 -1.0020 1.33260
163 -0.9844 1.19002
164 -0.6624 -0.05555
165 0.2266 -0.00000
166 0.5530 -0.00000
167 0.5591 -0.00000
168 0.6198 -0.00000
169 0.6207 -0.00000
170 0.6286 -0.00000
171 0.8073 -0.00000
172 0.8405 -0.00000
173 0.8879 -0.00000
174 0.9010 -0.00000
175 0.9962 -0.00000
176 1.0937 -0.00000
177 1.1482 -0.00000
178 1.2821 -0.00000
179 1.5274 -0.00000
180 1.5374 -0.00000
181 1.6315 -0.00000
182 1.6472 -0.00000
183 1.9791 -0.00000
184 1.9922 -0.00000
185 2.0503 -0.00000
186 2.1349 -0.00000
187 2.1885 -0.00000
188 2.2293 -0.00000
189 2.3163 -0.00000
190 2.3537 -0.00000
191 2.3821 -0.00000
192 2.4003 -0.00000
193 2.4527 -0.00000
194 2.4898 -0.00000
195 2.5444 -0.00000
196 2.7085 -0.00000
197 2.7238 -0.00000
198 2.7695 -0.00000
199 2.9161 -0.00000
200 2.9937 -0.00000
201 3.0902 -0.00000
202 3.1016 -0.00000
203 3.1097 -0.00000
204 3.1442 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -24.6591 2.00000
2 -24.1479 2.00000
3 -24.0308 2.00000
4 -23.3753 2.00000
5 -22.8853 2.00000
6 -22.0758 2.00000
7 -21.6365 2.00000
8 -21.6337 2.00000
9 -21.6031 2.00000
10 -21.6007 2.00000
11 -21.5109 2.00000
12 -21.4922 2.00000
13 -20.9449 2.00000
14 -20.9426 2.00000
15 -20.9058 2.00000
16 -20.9029 2.00000
17 -20.6716 2.00000
18 -20.6636 2.00000
19 -20.6348 2.00000
20 -20.5579 2.00000
21 -20.4241 2.00000
22 -20.0324 2.00000
23 -14.8596 2.00000
24 -11.9146 2.00000
25 -11.9068 2.00000
26 -11.2720 2.00000
27 -11.2580 2.00000
28 -11.0286 2.00000
29 -11.0211 2.00000
30 -10.9078 2.00000
31 -10.8997 2.00000
32 -10.7278 2.00000
33 -10.7094 2.00000
34 -10.5944 2.00000
35 -10.5607 2.00000
36 -10.3802 2.00000
37 -10.3736 2.00000
38 -10.3392 2.00000
39 -10.3336 2.00000
40 -9.7890 2.00000
41 -9.7602 2.00000
42 -9.6523 2.00000
43 -9.6420 2.00000
44 -9.5921 2.00000
45 -9.4805 2.00000
46 -9.4750 2.00000
47 -9.4517 2.00000
48 -9.3646 2.00000
49 -9.2598 2.00000
50 -8.7529 2.00000
51 -8.7116 2.00000
52 -8.5816 2.00000
53 -8.5457 2.00000
54 -8.5246 2.00000
55 -8.4428 2.00000
56 -8.2735 2.00000
57 -8.1057 2.00000
58 -7.7153 2.00000
59 -7.6540 2.00000
60 -7.6220 2.00000
61 -7.6062 2.00000
62 -7.5177 2.00000
63 -7.4160 2.00000
64 -7.2716 2.00000
65 -7.0191 2.00000
66 -6.9479 2.00000
67 -6.8344 2.00000
68 -6.7608 2.00000
69 -6.7246 2.00000
70 -6.5801 2.00000
71 -6.5072 2.00000
72 -6.4121 2.00000
73 -6.2932 2.00000
74 -6.1797 2.00000
75 -6.1165 2.00000
76 -6.0457 2.00000
77 -6.0316 2.00000
78 -5.9973 2.00000
79 -5.9151 2.00000
80 -5.8492 2.00000
81 -5.8411 2.00000
82 -5.7005 2.00000
83 -5.6378 2.00000
84 -5.5425 2.00000
85 -5.5385 2.00000
86 -5.4598 2.00000
87 -5.4529 2.00000
88 -5.4315 2.00000
89 -5.3696 2.00000
90 -5.3147 2.00000
91 -5.3020 2.00000
92 -5.2509 2.00000
93 -5.1916 2.00000
94 -5.1462 2.00000
95 -5.1110 2.00000
96 -5.0582 2.00000
97 -5.0307 2.00000
98 -5.0132 2.00000
99 -4.9753 2.00000
100 -4.9558 2.00000
101 -4.8719 2.00000
102 -4.8084 2.00000
103 -4.7698 2.00000
104 -4.7338 2.00000
105 -4.6363 2.00000
106 -4.6051 2.00000
107 -4.5926 2.00000
108 -4.5690 2.00000
109 -4.5363 2.00000
110 -4.4698 2.00000
111 -4.4400 2.00000
112 -4.4019 2.00000
113 -4.3720 2.00000
114 -4.3262 2.00000
115 -4.2743 2.00000
116 -4.2257 2.00000
117 -4.2019 2.00000
118 -4.1369 2.00000
119 -4.1158 2.00000
120 -4.0481 2.00000
121 -4.0152 2.00000
122 -3.9891 2.00000
123 -3.9409 2.00000
124 -3.9233 2.00000
125 -3.8749 2.00000
126 -3.8377 2.00000
127 -3.7940 2.00000
128 -3.7575 2.00000
129 -3.6925 2.00000
130 -3.6152 2.00000
131 -3.4439 2.00000
132 -3.4152 2.00000
133 -3.3815 2.00000
134 -3.3696 2.00000
135 -3.3119 2.00000
136 -3.3060 2.00000
137 -3.2366 2.00000
138 -3.1742 2.00000
139 -3.1321 2.00000
140 -3.1076 2.00000
141 -3.0630 2.00000
142 -2.9891 2.00000
143 -2.9597 2.00000
144 -2.8907 2.00000
145 -2.6409 2.00000
146 -2.5527 2.00000
147 -2.4165 2.00000
148 -2.4126 2.00000
149 -2.3007 2.00000
150 -2.2852 2.00000
151 -2.2167 2.00000
152 -2.2128 2.00000
153 -2.1227 2.00000
154 -2.1145 2.00000
155 -2.0094 2.00000
156 -1.9935 2.00000
157 -1.9657 2.00000
158 -1.9437 2.00000
159 -1.8998 2.00000
160 -1.8630 2.00000
161 -1.8038 2.00000
162 -1.7392 2.00000
163 -1.6621 2.00001
164 -0.9898 1.23411
165 0.3087 -0.00000
166 0.3225 -0.00000
167 0.7633 -0.00000
168 0.7728 -0.00000
169 1.4339 -0.00000
170 1.4867 -0.00000
171 1.5456 -0.00000
172 1.5547 -0.00000
173 1.5720 -0.00000
174 1.5881 -0.00000
175 1.7022 -0.00000
176 1.7118 -0.00000
177 1.8800 -0.00000
178 1.9102 -0.00000
179 2.1200 -0.00000
180 2.1482 -0.00000
181 2.1604 -0.00000
182 2.1833 -0.00000
183 2.2792 -0.00000
184 2.2875 -0.00000
185 2.2954 -0.00000
186 2.3226 -0.00000
187 2.3393 -0.00000
188 2.3644 -0.00000
189 2.5034 -0.00000
190 2.5325 -0.00000
191 2.5544 -0.00000
192 2.5863 -0.00000
193 2.7221 -0.00000
194 2.7671 -0.00000
195 3.2219 -0.00000
196 3.2381 -0.00000
197 3.3265 -0.00000
198 3.3644 -0.00000
199 3.4022 -0.00000
200 3.4151 -0.00000
201 3.4659 -0.00000
202 3.4687 -0.00000
203 3.5551 -0.00000
204 3.6043 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -24.6596 2.00000
2 -24.1483 2.00000
3 -24.0307 2.00000
4 -23.3743 2.00000
5 -22.8863 2.00000
6 -22.0763 2.00000
7 -21.7758 2.00000
8 -21.7671 2.00000
9 -21.6789 2.00000
10 -21.2625 2.00000
11 -21.2622 2.00000
12 -21.2610 2.00000
13 -21.2565 2.00000
14 -21.0951 2.00000
15 -21.0565 2.00000
16 -20.8013 2.00000
17 -20.7861 2.00000
18 -20.6442 2.00000
19 -20.5641 2.00000
20 -20.4994 2.00000
21 -20.4189 2.00000
22 -20.0324 2.00000
23 -14.8606 2.00000
24 -12.1984 2.00000
25 -12.1572 2.00000
26 -11.5455 2.00000
27 -11.4855 2.00000
28 -10.8950 2.00000
29 -10.8032 2.00000
30 -10.4436 2.00000
31 -10.4246 2.00000
32 -10.4098 2.00000
33 -10.3885 2.00000
34 -10.3221 2.00000
35 -10.2467 2.00000
36 -10.2353 2.00000
37 -10.2208 2.00000
38 -10.1751 2.00000
39 -10.1622 2.00000
40 -10.1246 2.00000
41 -10.0823 2.00000
42 -9.7729 2.00000
43 -9.7522 2.00000
44 -9.7083 2.00000
45 -9.6389 2.00000
46 -9.4433 2.00000
47 -9.3867 2.00000
48 -9.3726 2.00000
49 -9.1427 2.00000
50 -8.8842 2.00000
51 -8.8638 2.00000
52 -8.8145 2.00000
53 -8.7339 2.00000
54 -8.3618 2.00000
55 -8.3441 2.00000
56 -8.3327 2.00000
57 -8.2280 2.00000
58 -7.8606 2.00000
59 -7.8207 2.00000
60 -7.7349 2.00000
61 -7.6597 2.00000
62 -7.4412 2.00000
63 -7.2807 2.00000
64 -7.0547 2.00000
65 -7.0002 2.00000
66 -6.9500 2.00000
67 -6.9333 2.00000
68 -6.9272 2.00000
69 -6.9131 2.00000
70 -6.8767 2.00000
71 -6.8050 2.00000
72 -6.7088 2.00000
73 -6.6534 2.00000
74 -6.5448 2.00000
75 -6.3929 2.00000
76 -6.3375 2.00000
77 -6.2740 2.00000
78 -6.2420 2.00000
79 -6.1962 2.00000
80 -6.0967 2.00000
81 -5.9897 2.00000
82 -5.8935 2.00000
83 -5.8092 2.00000
84 -5.6202 2.00000
85 -5.5752 2.00000
86 -5.5273 2.00000
87 -5.5099 2.00000
88 -5.4935 2.00000
89 -5.4708 2.00000
90 -5.4657 2.00000
91 -5.4476 2.00000
92 -5.3576 2.00000
93 -5.2440 2.00000
94 -5.1952 2.00000
95 -5.1415 2.00000
96 -5.0892 2.00000
97 -4.9774 2.00000
98 -4.9658 2.00000
99 -4.8748 2.00000
100 -4.8714 2.00000
101 -4.8051 2.00000
102 -4.7556 2.00000
103 -4.6992 2.00000
104 -4.6814 2.00000
105 -4.6413 2.00000
106 -4.6023 2.00000
107 -4.5759 2.00000
108 -4.5460 2.00000
109 -4.4929 2.00000
110 -4.4364 2.00000
111 -4.4230 2.00000
112 -4.3401 2.00000
113 -4.3182 2.00000
114 -4.2422 2.00000
115 -4.1449 2.00000
116 -4.1170 2.00000
117 -4.0998 2.00000
118 -4.0098 2.00000
119 -3.9595 2.00000
120 -3.9163 2.00000
121 -3.8128 2.00000
122 -3.7430 2.00000
123 -3.7035 2.00000
124 -3.6809 2.00000
125 -3.6234 2.00000
126 -3.5442 2.00000
127 -3.5227 2.00000
128 -3.5116 2.00000
129 -3.4948 2.00000
130 -3.4931 2.00000
131 -3.4072 2.00000
132 -3.3774 2.00000
133 -3.2800 2.00000
134 -3.2179 2.00000
135 -3.2046 2.00000
136 -3.0530 2.00000
137 -3.0185 2.00000
138 -2.9507 2.00000
139 -2.9015 2.00000
140 -2.8151 2.00000
141 -2.7680 2.00000
142 -2.7535 2.00000
143 -2.6948 2.00000
144 -2.6365 2.00000
145 -2.3452 2.00000
146 -2.3015 2.00000
147 -2.2822 2.00000
148 -2.2216 2.00000
149 -2.1302 2.00000
150 -2.0834 2.00000
151 -2.0640 2.00000
152 -2.0432 2.00000
153 -2.0043 2.00000
154 -1.9655 2.00000
155 -1.8066 2.00000
156 -1.7577 2.00000
157 -1.7150 2.00000
158 -1.6582 2.00001
159 -1.6211 2.00003
160 -1.3386 2.02283
161 -1.3260 2.02728
162 -1.0092 1.38862
163 -0.9865 1.20721
164 -0.9014 0.51368
165 0.2722 -0.00000
166 0.3313 -0.00000
167 0.8777 -0.00000
168 0.8903 -0.00000
169 0.9053 -0.00000
170 0.9164 -0.00000
171 0.9715 -0.00000
172 0.9953 -0.00000
173 1.0143 -0.00000
174 1.0288 -0.00000
175 1.0365 -0.00000
176 1.0626 -0.00000
177 1.0845 -0.00000
178 1.1430 -0.00000
179 1.4100 -0.00000
180 1.4580 -0.00000
181 1.5942 -0.00000
182 1.6284 -0.00000
183 1.6759 -0.00000
184 1.7528 -0.00000
185 1.7796 -0.00000
186 1.8179 -0.00000
187 1.8528 -0.00000
188 1.9330 -0.00000
189 2.0107 -0.00000
190 2.0356 -0.00000
191 2.2816 -0.00000
192 2.3887 -0.00000
193 2.4206 -0.00000
194 2.4343 -0.00000
195 2.4911 -0.00000
196 2.4994 -0.00000
197 2.5471 -0.00000
198 2.6436 -0.00000
199 2.7997 -0.00000
200 2.8817 -0.00000
201 2.9787 -0.00000
202 3.0040 -0.00000
203 3.0755 -0.00000
204 3.0996 -0.00000
k-point 4 : 0.5000 0.0000 0.5000
band No. band energies occupation
1 -24.6597 2.00000
2 -24.1477 2.00000
3 -24.0310 2.00000
4 -23.3757 2.00000
5 -22.8855 2.00000
6 -22.0761 2.00000
7 -21.6243 2.00000
8 -21.6198 2.00000
9 -21.6173 2.00000
10 -21.6155 2.00000
11 -21.5112 2.00000
12 -21.4925 2.00000
13 -20.9300 2.00000
14 -20.9283 2.00000
15 -20.9197 2.00000
16 -20.9159 2.00000
17 -20.6783 2.00000
18 -20.6635 2.00000
19 -20.6264 2.00000
20 -20.5586 2.00000
21 -20.4250 2.00000
22 -20.0325 2.00000
23 -14.8596 2.00000
24 -11.6875 2.00000
25 -11.6818 2.00000
26 -11.6539 2.00000
27 -11.6374 2.00000
28 -11.1046 2.00000
29 -11.1010 2.00000
30 -11.0653 2.00000
31 -11.0423 2.00000
32 -10.5629 2.00000
33 -10.5382 2.00000
34 -10.4799 2.00000
35 -10.4472 2.00000
36 -10.0425 2.00000
37 -9.9979 2.00000
38 -9.9392 2.00000
39 -9.9302 2.00000
40 -9.9284 2.00000
41 -9.9081 2.00000
42 -9.8994 2.00000
43 -9.8699 2.00000
44 -9.5477 2.00000
45 -9.5266 2.00000
46 -9.5022 2.00000
47 -9.4905 2.00000
48 -9.4460 2.00000
49 -9.3889 2.00000
50 -9.2771 2.00000
51 -9.1501 2.00000
52 -8.4228 2.00000
53 -8.3198 2.00000
54 -8.3006 2.00000
55 -8.2985 2.00000
56 -8.2884 2.00000
57 -8.2530 2.00000
58 -8.1872 2.00000
59 -7.9740 2.00000
60 -7.4073 2.00000
61 -7.2156 2.00000
62 -7.1164 2.00000
63 -7.0786 2.00000
64 -7.0168 2.00000
65 -6.9443 2.00000
66 -6.9267 2.00000
67 -6.8947 2.00000
68 -6.8327 2.00000
69 -6.8006 2.00000
70 -6.6342 2.00000
71 -6.5841 2.00000
72 -6.5361 2.00000
73 -6.5008 2.00000
74 -6.4197 2.00000
75 -6.2740 2.00000
76 -6.1319 2.00000
77 -6.0991 2.00000
78 -6.0634 2.00000
79 -5.9341 2.00000
80 -5.8797 2.00000
81 -5.8150 2.00000
82 -5.6352 2.00000
83 -5.6262 2.00000
84 -5.5959 2.00000
85 -5.5913 2.00000
86 -5.4580 2.00000
87 -5.4004 2.00000
88 -5.3577 2.00000
89 -5.3069 2.00000
90 -5.2689 2.00000
91 -5.2560 2.00000
92 -5.2100 2.00000
93 -5.2023 2.00000
94 -5.1805 2.00000
95 -5.1599 2.00000
96 -5.1477 2.00000
97 -5.1016 2.00000
98 -5.0085 2.00000
99 -4.9328 2.00000
100 -4.9064 2.00000
101 -4.8735 2.00000
102 -4.8366 2.00000
103 -4.6535 2.00000
104 -4.5626 2.00000
105 -4.5250 2.00000
106 -4.4619 2.00000
107 -4.4197 2.00000
108 -4.4130 2.00000
109 -4.4083 2.00000
110 -4.4023 2.00000
111 -4.3420 2.00000
112 -4.3147 2.00000
113 -4.2638 2.00000
114 -4.2410 2.00000
115 -4.1878 2.00000
116 -4.1457 2.00000
117 -4.1278 2.00000
118 -4.1201 2.00000
119 -4.1077 2.00000
120 -4.0794 2.00000
121 -4.0505 2.00000
122 -4.0366 2.00000
123 -4.0291 2.00000
124 -3.9511 2.00000
125 -3.9201 2.00000
126 -3.8533 2.00000
127 -3.8522 2.00000
128 -3.8271 2.00000
129 -3.7844 2.00000
130 -3.7424 2.00000
131 -3.6566 2.00000
132 -3.6337 2.00000
133 -3.5671 2.00000
134 -3.4723 2.00000
135 -3.3862 2.00000
136 -3.3135 2.00000
137 -3.2551 2.00000
138 -3.2025 2.00000
139 -3.1469 2.00000
140 -3.0184 2.00000
141 -3.0099 2.00000
142 -2.9670 2.00000
143 -2.9474 2.00000
144 -2.8928 2.00000
145 -2.5656 2.00000
146 -2.5364 2.00000
147 -2.5125 2.00000
148 -2.5029 2.00000
149 -2.4609 2.00000
150 -2.4391 2.00000
151 -2.3679 2.00000
152 -2.3454 2.00000
153 -2.0214 2.00000
154 -2.0112 2.00000
155 -1.9962 2.00000
156 -1.9698 2.00000
157 -1.9105 2.00000
158 -1.8866 2.00000
159 -1.8737 2.00000
160 -1.7948 2.00000
161 -1.7536 2.00000
162 -1.7095 2.00000
163 -1.6370 2.00002
164 -0.9898 1.23463
165 1.0464 -0.00000
166 1.0578 -0.00000
167 1.0721 -0.00000
168 1.0781 -0.00000
169 1.1707 -0.00000
170 1.1858 -0.00000
171 1.1963 -0.00000
172 1.2030 -0.00000
173 1.2373 -0.00000
174 1.2817 -0.00000
175 1.3129 -0.00000
176 1.3220 -0.00000
177 1.6439 -0.00000
178 1.6749 -0.00000
179 1.7053 -0.00000
180 1.7175 -0.00000
181 2.0523 -0.00000
182 2.0591 -0.00000
183 2.1001 -0.00000
184 2.1052 -0.00000
185 2.5621 -0.00000
186 2.5896 -0.00000
187 2.6088 -0.00000
188 2.6398 -0.00000
189 2.6814 -0.00000
190 2.7131 -0.00000
191 2.8217 -0.00000
192 2.9066 -0.00000
193 3.0529 -0.00000
194 3.0648 -0.00000
195 3.0866 -0.00000
196 3.0904 -0.00000
197 3.2188 -0.00000
198 3.2419 -0.00000
199 3.2647 -0.00000
200 3.3201 -0.00000
201 3.6449 -0.00000
202 3.6886 -0.00000
203 3.7155 -0.00000
204 3.7368 -0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
19.204 26.798 0.002 0.001 0.000 0.003 0.002 0.000
26.798 37.399 0.002 0.002 0.000 0.004 0.003 0.000
0.002 0.002 4.297 -0.000 -0.000 8.013 -0.001 -0.000
0.001 0.002 -0.000 4.297 -0.000 -0.001 8.013 -0.000
0.000 0.000 -0.000 -0.000 4.297 -0.000 -0.000 8.014
0.003 0.004 8.013 -0.001 -0.000 14.953 -0.001 -0.000
0.002 0.003 -0.001 8.013 -0.000 -0.001 14.953 -0.000
0.000 0.000 -0.000 -0.000 8.014 -0.000 -0.000 14.954
total augmentation occupancy for first ion, spin component: 1
5.535 -2.066 -0.005 0.021 -0.007 0.005 -0.005 0.003
-2.066 0.885 -0.015 -0.028 0.004 0.001 0.006 -0.002
-0.005 -0.015 2.988 0.005 0.004 -0.668 0.003 -0.001
0.021 -0.028 0.005 2.897 0.006 0.003 -0.649 -0.002
-0.007 0.004 0.004 0.006 2.862 -0.001 -0.002 -0.635
0.005 0.001 -0.668 0.003 -0.001 0.158 -0.002 0.000
-0.005 0.006 0.003 -0.649 -0.002 -0.002 0.153 0.000
0.003 -0.002 -0.001 -0.002 -0.635 0.000 0.000 0.150
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 30305.56158-36074.30135 29892.96020 46.48932 73.06725 -0.13516
Hartree 34711.11844-29698.64319 33800.20996 6.55386 76.71827 14.47571
E(xc) -1328.28257 -1329.83401 -1327.60763 0.27579 -0.14695 -0.24555
Local -69274.89249 61506.78818-67914.62106 -51.86085 -156.21743 -22.39673
n-local 888.94716 907.48196 908.13580 -1.26168 0.48926 4.03770
augment -22.30452 -20.73929 -24.10885 -0.14797 0.21711 0.88117
Kinetic 4568.07973 4546.34511 4502.88162 -0.91005 5.83813 2.55597
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -7.2160346 -18.3459364 -17.5933194 -0.8615976 -0.0343518 -0.8268865
in kB -5.4968663 -13.9751490 -13.4018376 -0.6563282 -0.0261677 -0.6298867
external PRESSURE = -10.9579510 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.385E+00 0.146E+03 0.313E+01 0.353E+00 -.147E+03 -.358E+01 0.352E-01 0.588E+00 0.451E+00 -.191E-05 -.617E-03 -.894E-04
-.102E+00 0.893E+02 -.254E+01 0.590E-01 -.895E+02 0.222E+01 0.435E-01 0.203E+00 0.330E+00 -.168E-04 0.122E-03 0.121E-03
-.262E+00 0.147E+03 -.176E+01 0.233E+00 -.148E+03 0.231E+01 0.325E-01 0.436E+00 -.541E+00 0.393E-05 -.606E-03 0.920E-04
0.273E+00 0.938E+02 -.514E+00 -.296E+00 -.934E+02 0.458E+00 0.337E-01 -.392E+00 0.626E-01 0.617E-05 -.847E-05 0.147E-03
0.101E+02 -.314E+02 0.676E+02 -.875E+01 0.324E+02 -.681E+02 -.131E+01 -.977E+00 0.463E+00 -.240E-03 0.266E-02 0.109E-02
0.141E+02 -.339E+02 -.302E+02 -.141E+02 0.328E+02 0.318E+02 -.259E-01 0.106E+01 -.163E+01 0.413E-04 0.201E-02 0.124E-03
0.256E+00 0.335E+02 0.190E+01 -.175E+00 -.327E+02 -.271E+01 -.748E-01 -.802E+00 0.800E+00 -.551E-04 0.612E-03 0.501E-05
-.290E+01 0.214E+03 0.515E+02 0.290E+01 -.213E+03 -.529E+02 0.185E-02 -.105E+01 0.145E+01 -.164E-05 -.969E-03 -.766E-04
0.201E+01 0.349E+02 0.125E+01 -.198E+01 -.339E+02 -.289E+00 -.294E-01 -.951E+00 -.951E+00 0.138E-04 0.567E-03 0.254E-04
-.281E+01 0.216E+03 -.503E+02 0.282E+01 -.215E+03 0.517E+02 -.148E-01 -.129E+01 -.142E+01 0.226E-05 -.115E-02 -.216E-03
0.553E+01 -.390E+03 0.186E+02 -.170E+01 0.391E+03 -.172E+02 -.372E+01 -.863E+00 -.150E+01 0.335E-02 0.567E-02 0.544E-02
-.450E+00 0.147E+03 0.225E+01 0.419E+00 -.147E+03 -.262E+01 0.339E-01 0.153E+00 0.366E+00 -.533E-05 -.404E-03 -.735E-04
-.652E+00 0.920E+02 0.160E+01 0.571E+00 -.915E+02 -.152E+01 0.927E-01 -.502E+00 -.877E-01 -.158E-04 -.121E-04 -.129E-03
-.299E+00 0.144E+03 -.446E+01 0.283E+00 -.144E+03 0.462E+01 0.208E-01 0.505E+00 -.149E+00 0.335E-06 -.408E-03 0.766E-04
0.104E+00 0.844E+02 0.245E+01 -.112E+00 -.848E+02 -.192E+01 0.139E-01 0.442E+00 -.553E+00 0.999E-05 0.112E-03 -.156E-03
-.202E+01 -.322E+02 0.381E+02 0.202E+01 0.314E+02 -.389E+02 0.145E-02 0.825E+00 0.828E+00 -.210E-03 0.200E-02 -.178E-03
0.670E+01 -.486E+01 -.333E+02 -.653E+01 0.726E+01 0.343E+02 -.163E+00 -.244E+01 -.102E+01 0.231E-03 0.280E-02 -.119E-02
0.977E+00 0.340E+02 0.212E+00 -.821E+00 -.330E+02 -.747E+00 -.156E+00 -.926E+00 0.527E+00 -.832E-04 0.101E-02 0.294E-03
-.288E+01 0.217E+03 0.509E+02 0.290E+01 -.216E+03 -.524E+02 -.177E-01 -.134E+01 0.147E+01 -.737E-05 -.119E-02 0.238E-03
0.132E+01 0.281E+02 -.602E+01 -.139E+01 -.275E+02 0.614E+01 0.794E-01 -.581E+00 -.114E+00 0.522E-04 0.106E-02 -.320E-03
-.296E+01 0.215E+03 -.524E+02 0.297E+01 -.214E+03 0.540E+02 -.173E-02 -.105E+01 -.162E+01 0.479E-05 -.972E-03 0.716E-04
-.618E-01 0.146E+03 0.320E+01 0.529E-01 -.147E+03 -.366E+01 0.903E-02 0.541E+00 0.456E+00 -.559E-06 -.612E-03 -.918E-04
0.182E+00 0.904E+02 -.250E+01 -.132E+00 -.906E+02 0.221E+01 -.444E-01 0.146E+00 0.310E+00 0.152E-04 0.136E-03 0.120E-03
-.280E+00 0.146E+03 -.186E+01 0.248E+00 -.147E+03 0.237E+01 0.327E-01 0.490E+00 -.499E+00 -.442E-05 -.600E-03 0.920E-04
-.223E+00 0.935E+02 0.174E+00 0.252E+00 -.930E+02 -.134E+00 -.359E-01 -.491E+00 -.347E-01 -.767E-05 0.181E-04 0.155E-03
-.748E+01 0.129E+02 0.636E+02 0.739E+01 -.109E+02 -.640E+02 0.717E-01 -.188E+01 0.434E+00 0.299E-03 0.256E-02 0.966E-03
-.112E+02 -.395E+02 -.347E+02 0.107E+02 0.386E+02 0.361E+02 0.555E+00 0.885E+00 -.141E+01 -.843E-04 0.254E-02 0.209E-03
-.179E+00 0.363E+02 0.147E+01 0.106E+00 -.353E+02 -.250E+01 0.757E-01 -.103E+01 0.102E+01 0.555E-04 0.624E-03 -.647E-05
-.274E+01 0.214E+03 0.512E+02 0.272E+01 -.213E+03 -.527E+02 0.144E-01 -.108E+01 0.149E+01 0.448E-05 -.964E-03 -.834E-04
-.125E+01 0.312E+02 -.166E+01 0.139E+01 -.306E+02 0.235E+01 -.118E+00 -.522E+00 -.688E+00 -.230E-04 0.661E-03 0.227E-04
-.270E+01 0.215E+03 -.505E+02 0.271E+01 -.214E+03 0.519E+02 -.691E-02 -.124E+01 -.142E+01 -.320E-05 -.115E-02 -.208E-03
-.107E+00 0.147E+03 0.250E+01 0.812E-01 -.147E+03 -.283E+01 0.290E-01 0.197E+00 0.315E+00 0.382E-05 -.409E-03 -.763E-04
0.590E+00 0.919E+02 0.162E+01 -.515E+00 -.915E+02 -.154E+01 -.776E-01 -.407E+00 -.789E-01 0.120E-04 0.575E-05 -.122E-03
-.150E+00 0.145E+03 -.378E+01 0.126E+00 -.145E+03 0.404E+01 0.207E-01 0.387E+00 -.267E+00 -.104E-05 -.409E-03 0.718E-04
-.157E-01 0.868E+02 0.230E+01 0.501E-01 -.872E+02 -.180E+01 -.382E-01 0.380E+00 -.515E+00 -.775E-05 0.151E-03 -.154E-03
0.821E+01 -.254E+02 0.378E+02 -.848E+01 0.246E+02 -.384E+02 0.282E+00 0.880E+00 0.685E+00 0.213E-03 0.217E-02 -.329E-03
-.786E+01 0.497E+01 -.497E+02 0.778E+01 -.419E+01 0.512E+02 0.721E-01 -.810E+00 -.151E+01 -.260E-03 0.271E-02 -.107E-02
-.958E-01 0.380E+02 -.181E+01 0.697E-01 -.371E+02 0.117E+01 0.281E-01 -.983E+00 0.656E+00 0.742E-04 0.109E-02 0.310E-03
-.289E+01 0.217E+03 0.509E+02 0.289E+01 -.216E+03 -.524E+02 -.585E-02 -.133E+01 0.148E+01 0.157E-05 -.116E-02 0.219E-03
-.171E+01 0.328E+02 -.330E+01 0.166E+01 -.322E+02 0.348E+01 0.378E-01 -.582E+00 -.171E+00 -.469E-04 0.118E-02 -.278E-03
-.286E+01 0.215E+03 -.523E+02 0.286E+01 -.214E+03 0.538E+02 0.193E-02 -.110E+01 -.153E+01 -.501E-05 -.966E-03 0.851E-04
0.127E+02 -.376E+03 -.334E+02 -.156E+02 0.379E+03 0.307E+02 0.287E+01 -.243E+01 0.272E+01 -.431E-02 0.548E-02 -.489E-02
0.111E+02 -.160E+03 -.491E+01 -.150E+02 0.160E+03 0.260E+02 0.380E+01 -.319E+00 -.211E+02 0.176E-02 0.862E-02 0.265E-02
0.435E+01 -.440E+03 0.213E+01 0.178E+02 0.461E+03 0.413E+01 -.221E+02 -.210E+02 -.626E+01 0.381E-04 0.384E-02 0.256E-03
0.258E+02 0.631E+03 0.499E+02 -.495E+02 -.652E+03 -.564E+02 0.237E+02 0.211E+02 0.648E+01 0.322E-04 -.144E-02 -.197E-03
0.262E+02 0.631E+03 -.497E+02 -.501E+02 -.652E+03 0.562E+02 0.239E+02 0.210E+02 -.653E+01 -.667E-05 -.229E-02 -.330E-03
-.554E+01 -.429E+03 0.952E+01 0.274E+02 0.451E+03 -.158E+02 -.219E+02 -.218E+02 0.624E+01 0.143E-03 0.431E-02 -.525E-03
0.161E+02 -.401E+03 -.137E+03 -.154E+02 0.417E+03 0.159E+03 -.750E+00 -.164E+02 -.215E+02 0.156E-02 0.673E-02 -.233E-02
0.264E+02 0.630E+03 0.508E+02 -.503E+02 -.651E+03 -.572E+02 0.239E+02 0.209E+02 0.638E+01 -.800E-05 -.227E-02 0.339E-03
0.260E+02 0.623E+03 -.503E+02 -.498E+02 -.643E+03 0.560E+02 0.238E+02 0.201E+02 -.569E+01 0.183E-04 -.138E-02 0.174E-03
0.321E+02 -.286E+03 0.214E+02 -.521E+02 0.282E+03 0.490E+01 0.201E+02 0.367E+01 -.263E+02 -.726E-03 0.597E-02 0.139E-02
-.500E+02 -.442E+03 -.339E+01 0.723E+02 0.463E+03 0.868E+01 -.223E+02 -.213E+02 -.532E+01 -.376E-03 0.436E-02 0.679E-03
0.259E+02 0.630E+03 0.499E+02 -.496E+02 -.651E+03 -.563E+02 0.236E+02 0.212E+02 0.639E+01 0.144E-06 -.142E-02 -.199E-03
0.261E+02 0.629E+03 -.496E+02 -.500E+02 -.650E+03 0.560E+02 0.238E+02 0.209E+02 -.645E+01 -.131E-04 -.230E-02 -.336E-03
-.405E+02 -.452E+03 0.900E+01 0.618E+02 0.474E+03 -.157E+02 -.213E+02 -.220E+02 0.674E+01 -.450E-03 0.392E-02 -.236E-03
-.142E+02 -.218E+03 -.231E+02 0.144E+02 0.217E+03 0.551E+01 -.318E+00 0.842E+00 0.176E+02 -.201E-02 0.902E-02 -.295E-02
0.262E+02 0.630E+03 0.510E+02 -.501E+02 -.651E+03 -.574E+02 0.239E+02 0.208E+02 0.637E+01 -.425E-04 -.227E-02 0.348E-03
0.262E+02 0.626E+03 -.506E+02 -.500E+02 -.646E+03 0.565E+02 0.238E+02 0.205E+02 -.590E+01 -.666E-05 -.140E-02 0.173E-03
0.405E+02 -.881E+02 0.311E+02 -.456E+02 0.892E+02 -.355E+02 0.513E+01 -.109E+01 0.442E+01 -.767E-04 0.621E-03 -.448E-04
-.413E+02 0.110E+03 -.312E+02 0.466E+02 -.111E+03 0.358E+02 -.528E+01 0.806E+00 -.468E+01 0.554E-05 -.220E-03 -.745E-05
-.418E+02 0.111E+03 0.313E+02 0.471E+02 -.112E+03 -.360E+02 -.531E+01 0.873E+00 0.471E+01 -.295E-05 -.375E-03 -.155E-04
0.402E+02 -.858E+02 -.277E+02 -.452E+02 0.869E+02 0.320E+02 0.498E+01 -.107E+01 -.432E+01 -.582E-04 0.671E-03 0.622E-04
0.900E+01 -.993E+02 0.178E+02 -.886E+01 0.103E+03 -.239E+02 -.201E-01 -.411E+01 0.592E+01 0.511E-03 0.126E-02 -.354E-03
-.417E+02 0.111E+03 -.308E+02 0.470E+02 -.112E+03 0.355E+02 -.530E+01 0.895E+00 -.470E+01 -.457E-04 -.369E-03 -.157E-04
-.413E+02 0.110E+03 0.300E+02 0.466E+02 -.111E+03 -.347E+02 -.529E+01 0.924E+00 0.463E+01 -.104E-04 -.221E-03 0.219E-04
-.231E+02 -.126E+03 0.257E+02 0.276E+02 0.133E+03 -.262E+02 -.449E+01 -.643E+01 0.452E+00 0.379E-04 0.104E-02 0.292E-03
0.383E+02 -.844E+02 0.307E+02 -.436E+02 0.854E+02 -.350E+02 0.524E+01 -.986E+00 0.436E+01 0.483E-04 0.673E-03 0.859E-04
-.414E+02 0.111E+03 -.312E+02 0.467E+02 -.112E+03 0.358E+02 -.529E+01 0.848E+00 -.469E+01 0.117E-04 -.228E-03 -.340E-05
-.416E+02 0.111E+03 0.311E+02 0.469E+02 -.112E+03 -.358E+02 -.530E+01 0.884E+00 0.470E+01 0.500E-05 -.376E-03 -.275E-04
0.327E+02 -.858E+02 -.317E+02 -.376E+02 0.869E+02 0.361E+02 0.487E+01 -.103E+01 -.438E+01 -.202E-03 0.639E-03 0.109E-03
-.417E+02 0.111E+03 -.310E+02 0.470E+02 -.112E+03 0.358E+02 -.530E+01 0.865E+00 -.471E+01 -.250E-04 -.374E-03 -.154E-05
-.413E+02 0.110E+03 0.304E+02 0.465E+02 -.111E+03 -.350E+02 -.528E+01 0.868E+00 0.466E+01 -.494E-05 -.222E-03 0.939E-05
0.221E+01 -.532E+02 0.218E+01 -.218E+01 0.458E+02 -.274E+01 -.761E-01 0.713E+01 0.541E+00 0.628E-04 -.197E-02 -.690E-04
0.272E+02 -.594E+03 -.574E+02 -.324E+02 0.608E+03 0.573E+02 0.513E+01 -.140E+02 0.535E-01 0.427E-03 0.860E-03 0.107E-02
-.209E+03 -.822E+03 -.507E+02 0.254E+03 0.837E+03 0.422E+02 -.445E+02 -.147E+02 0.853E+01 -.576E-02 0.433E-02 -.383E-02
0.124E+03 -.864E+03 0.336E+03 -.142E+03 0.881E+03 -.373E+03 0.172E+02 -.173E+02 0.373E+02 0.290E-02 0.335E-02 0.604E-02
0.417E+02 -.804E+03 -.323E+03 -.517E+02 0.818E+03 0.367E+03 0.997E+01 -.139E+02 -.441E+02 -.252E-02 0.403E-02 -.824E-02
0.189E+03 -.755E+03 -.327E+02 -.212E+03 0.765E+03 0.402E+02 0.230E+02 -.101E+02 -.751E+01 0.638E-02 0.715E-02 0.345E-02
0.121E+02 -.822E+03 -.243E+02 -.129E+02 0.870E+03 0.278E+02 0.790E+00 -.470E+02 -.342E+01 0.131E-03 -.740E-02 -.392E-03
-.238E+03 -.699E+03 0.231E+03 0.270E+03 0.702E+03 -.246E+03 -.322E+02 -.293E+01 0.148E+02 -.217E-02 0.770E-02 0.101E-01
-----------------------------------------------------------------------------------------------
-.768E+02 0.711E+02 0.376E+02 0.568E-13 0.205E-11 -.313E-12 0.768E+02 -.712E+02 -.376E+02 -.144E-02 0.779E-01 0.735E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.51055 7.79903 0.67828 0.002556 -0.002166 -0.003728
6.51536 9.75727 4.81557 -0.000331 -0.002228 0.006366
0.76271 7.79137 2.08689 0.002866 -0.001658 0.006042
0.76401 9.71483 3.44435 0.010249 0.002302 0.005994
6.59098 13.74609 4.76474 0.043695 -0.044054 -0.030203
0.79937 13.62372 3.30791 -0.038955 -0.013387 -0.053354
6.50077 11.62324 0.71879 0.006091 0.004160 -0.013042
6.48218 5.82439 4.79267 0.002378 0.002751 0.004717
0.76343 11.61754 2.08860 0.005490 0.005375 0.009759
0.73290 5.80464 3.39901 0.002344 0.000674 -0.000610
2.69106 16.70051 5.61186 0.107860 -0.091467 -0.143805
6.51438 7.80552 6.12503 0.002778 0.001060 -0.003998
6.51059 9.73976 10.17431 0.011405 0.000935 -0.011329
0.76551 7.84041 7.52778 0.004861 0.010210 0.003200
0.77140 9.83326 8.81042 0.004709 0.009086 -0.021422
6.53117 13.61522 10.30711 -0.004943 0.024272 0.011426
0.79245 13.76284 8.89332 0.007992 -0.042742 0.012568
6.52273 11.75875 6.07389 -0.000086 0.020573 -0.008213
6.48270 5.80689 10.21492 0.003351 0.000702 0.002276
0.77619 11.82227 7.48292 0.009152 0.014354 -0.000066
0.73692 5.83696 8.83194 0.006479 0.003556 -0.005193
2.67866 7.79989 0.67928 -0.000284 -0.005497 -0.005786
2.68219 9.75940 4.81032 0.004931 -0.013463 0.019124
4.59483 7.80350 2.08595 0.000115 0.003052 0.007929
4.60196 9.72536 3.44946 -0.007130 0.008350 0.004820
2.70538 13.70493 4.70906 -0.017942 0.091842 0.109176
4.65809 13.71598 3.37068 0.049815 0.001180 0.003444
2.70935 11.62076 0.74531 0.002533 -0.001731 -0.010266
2.64786 5.81799 4.79088 0.001175 0.012727 0.007035
4.61796 11.66955 2.15243 0.021013 0.016659 -0.004248
4.56577 5.81738 3.40151 -0.001195 -0.003260 0.000063
2.67533 7.80257 6.11935 0.002914 0.010862 -0.012735
2.68936 9.74581 10.18393 -0.003128 -0.006331 -0.003081
4.59316 7.81872 7.51641 -0.003690 0.003309 -0.000557
4.59823 9.79636 8.80357 -0.004217 0.016318 -0.012945
2.71088 13.60283 10.33246 0.011019 -0.006634 0.011462
4.60454 13.71924 8.87351 -0.007720 -0.026910 0.014521
2.69354 11.76175 6.07151 0.001611 -0.068790 0.013327
2.65316 5.80665 10.21635 0.000018 0.002937 0.004092
4.60735 11.77763 7.48721 -0.005155 0.015552 0.005292
4.56717 5.82458 8.82809 0.001654 0.003434 -0.002248
4.50832 16.78757 8.07558 0.023916 0.094149 0.012618
2.58818 14.99717 5.67597 -0.060101 -0.017858 0.030167
0.86566 14.92908 2.25843 0.008544 0.010855 -0.002688
2.56631 4.51233 5.85608 -0.001917 0.009272 -0.001836
0.64826 4.49443 2.33989 -0.001738 -0.001205 0.002190
2.78969 14.92615 0.50764 -0.001713 -0.000477 0.001178
0.83991 15.30910 8.45747 -0.015970 -0.033434 0.081944
2.56611 4.50250 0.44509 -0.001422 -0.000800 -0.002096
0.65111 4.55759 7.73626 -0.001735 0.001242 0.003571
6.70513 14.96489 5.84638 0.033935 0.016620 0.039314
4.72578 14.97781 2.27619 0.030603 -0.005844 -0.030926
6.39585 4.52143 5.86040 -0.001402 -0.005321 -0.002366
4.48311 4.50968 2.33923 -0.001635 -0.005720 0.001816
6.60031 14.94391 0.47893 0.007203 0.000696 -0.005143
4.56082 15.12614 8.06514 -0.073554 -0.046169 -0.004993
6.39777 4.50249 0.44327 -0.001787 -0.002022 -0.002463
4.48137 4.53815 7.74099 -0.000628 -0.001388 0.004025
0.09701 15.05214 1.61507 -0.007150 -0.007404 -0.000024
7.15549 4.43974 6.51317 0.003703 -0.001381 0.001618
1.40677 4.40403 1.68844 0.004064 0.000239 -0.001251
2.02035 15.04781 1.15704 -0.010029 0.008041 0.010121
0.84624 15.85033 7.61853 0.115590 0.076133 -0.153349
7.15639 4.40879 1.09431 0.003869 -0.000427 0.000694
1.41399 4.45855 7.08933 0.003678 0.003368 -0.000428
7.28385 15.76079 5.76084 -0.038169 0.001219 -0.012466
3.94544 15.08412 1.64466 -0.010927 0.020095 -0.012129
3.32519 4.42507 6.50851 0.003790 0.005156 -0.000661
5.24156 4.41756 1.68785 0.003957 -0.001395 -0.002802
5.84308 15.06044 1.14500 -0.016788 0.004737 0.013717
3.32455 4.41298 1.09685 0.004757 -0.000773 0.001794
5.24239 4.44726 7.09070 0.005328 -0.001068 -0.000921
3.35858 19.07083 7.07697 -0.051037 -0.289364 -0.013240
3.39552 17.45389 7.00247 -0.060482 -0.111857 -0.075395
6.01267 17.23771 7.79729 0.005135 0.080453 -0.028726
2.03619 17.29211 4.24795 -0.015544 0.037051 0.210965
4.18371 17.20315 9.58538 -0.020546 -0.026873 0.010502
1.08149 16.76583 6.34762 -0.041907 -0.054466 0.012220
3.34590 20.03830 7.14865 0.001231 0.476136 0.037785
4.23790 16.69935 4.90759 -0.059402 -0.186126 -0.038145
-----------------------------------------------------------------------------------
total drift: 0.033863 -0.032969 0.077079
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -445.9796096657 eV
energy without entropy= -445.9011288156 energy(sigma->0) = -445.95344938
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.707
4 0.723 0.934 0.062 1.720
5 0.705 0.918 0.173 1.796
6 0.714 0.919 0.153 1.786
7 0.727 0.939 0.059 1.725
8 0.707 0.914 0.148 1.769
9 0.727 0.939 0.060 1.726
10 0.706 0.916 0.149 1.771
11 0.596 0.887 0.453 1.936
12 0.725 0.927 0.057 1.709
13 0.723 0.932 0.062 1.717
14 0.726 0.921 0.056 1.703
15 0.723 0.916 0.059 1.699
16 0.719 0.903 0.153 1.774
17 0.709 0.906 0.186 1.800
18 0.727 0.918 0.055 1.701
19 0.706 0.917 0.149 1.773
20 0.727 0.910 0.054 1.690
21 0.706 0.914 0.149 1.769
22 0.724 0.925 0.057 1.706
23 0.723 0.928 0.061 1.712
24 0.725 0.924 0.057 1.706
25 0.723 0.934 0.063 1.720
26 0.706 0.928 0.184 1.818
27 0.714 0.906 0.153 1.773
28 0.727 0.939 0.059 1.725
29 0.706 0.914 0.148 1.768
30 0.728 0.929 0.058 1.715
31 0.707 0.915 0.149 1.770
32 0.725 0.926 0.057 1.708
33 0.723 0.931 0.062 1.716
34 0.725 0.925 0.057 1.707
35 0.723 0.924 0.061 1.707
36 0.719 0.905 0.154 1.778
37 0.707 0.903 0.176 1.786
38 0.727 0.920 0.055 1.702
39 0.706 0.917 0.149 1.772
40 0.725 0.916 0.055 1.696
41 0.706 0.915 0.149 1.770
42 0.630 0.953 0.482 2.065
43 1.243 2.953 0.006 4.202
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 2.937 0.009 4.194
48 1.241 2.957 0.008 4.206
49 1.247 2.932 0.009 4.188
50 1.246 2.933 0.009 4.189
51 1.243 2.948 0.009 4.200
52 1.247 2.940 0.009 4.196
53 1.247 2.932 0.009 4.188
54 1.247 2.932 0.009 4.188
55 1.248 2.936 0.009 4.193
56 1.238 2.967 0.005 4.210
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.188
59 0.136 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.135 0.006 0.000 0.141
63 0.134 0.006 0.000 0.140
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.141 0.006 0.000 0.147
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.135 0.006 0.000 0.141
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.134 0.007 0.000 0.142
74 1.009 2.075 0.006 3.091
75 1.475 3.749 0.006 5.229
76 1.473 3.749 0.005 5.228
77 1.474 3.749 0.006 5.229
78 1.471 3.742 0.003 5.216
79 1.471 3.747 0.007 5.225
80 1.476 3.728 0.004 5.208
--------------------------------------------------
tot 61.81 110.35 5.04 177.20
total amount of memory used by VASP MPI-rank0 810215. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9200. 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): 772.994
User time (sec): 771.162
System time (sec): 1.832
Elapsed time (sec): 773.078
Maximum memory used (kb): 1588440.
Average memory used (kb): N/A
Minor page faults: 176948
Major page faults: 0
Voluntary context switches: 8156