./iterations/neb0_image03_iter9_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 09:55:21
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.32 0.75 0.72
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE F 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE F 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06
0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06
1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06
1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE F 08Apr2002 :
energy of atom 5 EATOM= -659.6475
kinetic energy error for atom= 0.1978 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.848 0.307 0.063- 13 2.36 24 2.38 3 2.38 19 2.38
2 0.849 0.385 0.445- 12 2.35 25 2.36 4 2.36 18 2.37
3 0.098 0.307 0.193- 4 2.36 1 2.38 22 2.38 10 2.38
4 0.098 0.383 0.318- 9 2.34 3 2.36 2 2.36 23 2.36
5 0.856 0.541 0.436- 51 1.66 6 2.35 27 2.36 18 2.39
6 0.103 0.537 0.307- 44 1.68 9 2.35 5 2.35 26 2.36
7 0.848 0.458 0.066- 13 2.34 16 2.35 30 2.36 9 2.36
8 0.845 0.229 0.442- 53 1.69 10 2.37 31 2.37 12 2.39
9 0.099 0.458 0.193- 4 2.34 6 2.35 28 2.36 7 2.36
10 0.095 0.229 0.314- 46 1.69 8 2.37 29 2.37 3 2.38
11 0.345 0.657 0.526- 78 1.60 76 1.64 43 1.65 74 1.67
12 0.848 0.308 0.564- 2 2.35 34 2.37 14 2.37 8 2.39
13 0.849 0.384 0.939- 7 2.34 35 2.36 1 2.36 15 2.36
14 0.098 0.308 0.694- 15 2.36 32 2.37 12 2.37 21 2.39
15 0.099 0.386 0.812- 33 2.36 14 2.36 13 2.36 20 2.38
16 0.851 0.537 0.950- 55 1.68 17 2.34 7 2.35 37 2.38
17 0.099 0.539 0.824- 48 1.66 16 2.34 36 2.36 20 2.37
18 0.850 0.464 0.562- 2 2.37 20 2.38 40 2.38 5 2.39
19 0.845 0.228 0.943- 57 1.69 21 2.36 41 2.36 1 2.38
20 0.099 0.465 0.692- 17 2.37 18 2.38 15 2.38 38 2.38
21 0.095 0.229 0.815- 50 1.69 39 2.36 19 2.36 14 2.39
22 0.348 0.307 0.063- 33 2.36 24 2.38 3 2.38 39 2.38
23 0.349 0.385 0.444- 32 2.35 25 2.36 4 2.36 38 2.37
24 0.598 0.307 0.193- 25 2.36 1 2.38 22 2.38 31 2.38
25 0.599 0.383 0.318- 30 2.34 24 2.36 23 2.36 2 2.36
26 0.354 0.539 0.433- 43 1.65 6 2.36 27 2.36 38 2.38
27 0.606 0.539 0.309- 52 1.68 26 2.36 5 2.36 30 2.36
28 0.350 0.458 0.066- 33 2.34 36 2.35 9 2.36 30 2.37
29 0.345 0.229 0.442- 45 1.69 10 2.37 31 2.37 32 2.39
30 0.600 0.459 0.195- 25 2.34 7 2.36 27 2.36 28 2.37
31 0.595 0.229 0.314- 54 1.69 29 2.37 8 2.37 24 2.38
32 0.348 0.307 0.564- 23 2.35 34 2.37 14 2.37 29 2.39
33 0.349 0.384 0.939- 28 2.34 22 2.36 35 2.36 15 2.36
34 0.598 0.308 0.693- 35 2.36 12 2.37 32 2.37 41 2.39
35 0.599 0.386 0.812- 34 2.36 13 2.36 33 2.36 40 2.37
36 0.349 0.537 0.951- 47 1.68 28 2.35 17 2.36 37 2.36
37 0.598 0.540 0.823- 56 1.64 36 2.36 16 2.38 40 2.38
38 0.350 0.463 0.563- 23 2.37 26 2.38 40 2.38 20 2.38
39 0.345 0.228 0.943- 49 1.69 21 2.36 41 2.37 22 2.38
40 0.600 0.464 0.692- 35 2.37 38 2.38 18 2.38 37 2.38
41 0.595 0.229 0.815- 58 1.69 19 2.36 39 2.37 34 2.39
42 0.600 0.660 0.740- 77 1.60 75 1.62 56 1.65 74 1.67
43 0.352 0.592 0.522- 11 1.65 26 1.65
44 0.112 0.590 0.212- 59 1.01 6 1.68
45 0.334 0.178 0.541- 68 1.01 29 1.69
46 0.084 0.177 0.216- 61 1.00 10 1.69
47 0.361 0.589 0.046- 62 1.01 36 1.68
48 0.119 0.597 0.753- 63 1.02 17 1.66
49 0.334 0.177 0.041- 71 1.00 39 1.69
50 0.084 0.178 0.715- 65 1.01 21 1.69
51 0.851 0.595 0.524- 66 0.98 5 1.66
52 0.615 0.589 0.210- 67 1.01 27 1.68
53 0.834 0.178 0.542- 60 1.01 8 1.69
54 0.584 0.177 0.216- 69 1.00 31 1.69
55 0.862 0.589 0.044- 70 1.01 16 1.68
56 0.593 0.595 0.743- 37 1.64 42 1.65
57 0.834 0.177 0.041- 64 1.00 19 1.69
58 0.584 0.178 0.715- 72 1.01 41 1.69
59 0.012 0.593 0.151- 44 1.01
60 0.933 0.175 0.602- 53 1.01
61 0.183 0.173 0.156- 46 1.00
62 0.262 0.593 0.106- 47 1.01
63 0.035 0.626 0.728- 48 1.02
64 0.933 0.173 0.101- 57 1.00
65 0.183 0.175 0.655- 50 1.01
66 0.944 0.621 0.524- 51 0.98
67 0.513 0.594 0.151- 52 1.01
68 0.433 0.174 0.602- 45 1.01
69 0.683 0.173 0.156- 54 1.00
70 0.762 0.593 0.105- 55 1.01
71 0.433 0.173 0.101- 49 1.00
72 0.683 0.175 0.655- 58 1.01
73 0.454 0.731 0.641- 74 1.13
74 0.465 0.686 0.636- 73 1.13 42 1.67 11 1.67
75 0.804 0.674 0.721- 42 1.62
76 0.362 0.681 0.386- 11 1.64
77 0.556 0.681 0.876- 42 1.60
78 0.142 0.668 0.551- 11 1.60
79 0.428 0.792 0.664-
80 0.568 0.762 0.536-
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)
0.848273110 0.307035030 0.063041250
0.848678240 0.385126150 0.444597130
0.098137780 0.306967710 0.193051240
0.098499200 0.383109490 0.317917060
0.855719200 0.541138840 0.435758450
0.103257840 0.537248700 0.307366930
0.848494290 0.458275010 0.065519460
0.844638360 0.229176360 0.442134470
0.099079140 0.458268090 0.192829890
0.094586770 0.228502360 0.314009100
0.344785200 0.657433670 0.526006060
0.848369590 0.307605510 0.564378820
0.849154820 0.383530460 0.938986320
0.098304110 0.308029690 0.693701180
0.099402030 0.386154470 0.812296840
0.850540120 0.536827020 0.949850930
0.098692840 0.539375380 0.824350660
0.850190660 0.464024740 0.562018290
0.844630870 0.228427740 0.942795710
0.099429150 0.464660930 0.692341210
0.094676820 0.229324080 0.814928270
0.348117500 0.307015940 0.063110750
0.348986910 0.384728690 0.444115730
0.598250400 0.307032440 0.192895840
0.599085960 0.383203680 0.317700290
0.353586650 0.538909060 0.433432430
0.605662090 0.538518640 0.309050320
0.350260900 0.458146410 0.066464460
0.344655230 0.228990820 0.442067420
0.600236000 0.459016130 0.194878770
0.594655560 0.228540840 0.313880320
0.348144340 0.307365170 0.564354080
0.349320100 0.383545350 0.939283160
0.598251390 0.307772560 0.693422450
0.599236380 0.385666730 0.812333270
0.349321110 0.536649560 0.951186670
0.598148200 0.539794850 0.822547300
0.349806730 0.463159650 0.562694810
0.344580040 0.228416470 0.942880830
0.600116410 0.463985350 0.692130750
0.594578160 0.229188110 0.814925070
0.599764560 0.659945820 0.740091720
0.351644500 0.592190920 0.521655040
0.112049400 0.589515750 0.211616100
0.333703430 0.177772890 0.541224540
0.083535570 0.176862690 0.216039710
0.361388380 0.588850360 0.046203490
0.118664890 0.597041070 0.753349550
0.333600810 0.176865020 0.041084550
0.083806820 0.178495970 0.714684210
0.850750640 0.594609870 0.523802070
0.615001580 0.589418370 0.209536970
0.833642970 0.178051120 0.541529780
0.583811540 0.176902540 0.215890800
0.862026390 0.589379670 0.044136460
0.592849750 0.594719420 0.742861540
0.833785570 0.176888370 0.041033100
0.583658890 0.178314310 0.714840520
0.012142940 0.593481580 0.151491870
0.932872190 0.174743470 0.601734340
0.182507620 0.173318550 0.155870830
0.261756460 0.593464310 0.106435390
0.034662470 0.626262180 0.727532710
0.932650730 0.173426740 0.101342080
0.183162390 0.174976230 0.654669390
0.944060780 0.621245360 0.523651380
0.513223470 0.593659420 0.150850220
0.432793280 0.174447620 0.601500400
0.682706280 0.173389450 0.155624940
0.762462480 0.593435070 0.104935540
0.432610990 0.173358590 0.101238050
0.682962370 0.174926530 0.654725220
0.454331880 0.730731100 0.641211070
0.464807760 0.686311160 0.635941890
0.803535450 0.674322820 0.721473930
0.362312720 0.680921020 0.385759720
0.556078930 0.680706550 0.875964050
0.141585700 0.668214420 0.551128900
0.428371960 0.791790280 0.664406630
0.568217930 0.761589800 0.535948610
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)
0.84827311 0.30703503 0.06304125
0.84867824 0.38512615 0.44459713
0.09813778 0.30696771 0.19305124
0.09849920 0.38310949 0.31791706
0.85571920 0.54113884 0.43575845
0.10325784 0.53724870 0.30736693
0.84849429 0.45827501 0.06551946
0.84463836 0.22917636 0.44213447
0.09907914 0.45826809 0.19282989
0.09458677 0.22850236 0.31400910
0.34478520 0.65743367 0.52600606
0.84836959 0.30760551 0.56437882
0.84915482 0.38353046 0.93898632
0.09830411 0.30802969 0.69370118
0.09940203 0.38615447 0.81229684
0.85054012 0.53682702 0.94985093
0.09869284 0.53937538 0.82435066
0.85019066 0.46402474 0.56201829
0.84463087 0.22842774 0.94279571
0.09942915 0.46466093 0.69234121
0.09467682 0.22932408 0.81492827
0.34811750 0.30701594 0.06311075
0.34898691 0.38472869 0.44411573
0.59825040 0.30703244 0.19289584
0.59908596 0.38320368 0.31770029
0.35358665 0.53890906 0.43343243
0.60566209 0.53851864 0.30905032
0.35026090 0.45814641 0.06646446
0.34465523 0.22899082 0.44206742
0.60023600 0.45901613 0.19487877
0.59465556 0.22854084 0.31388032
0.34814434 0.30736517 0.56435408
0.34932010 0.38354535 0.93928316
0.59825139 0.30777256 0.69342245
0.59923638 0.38566673 0.81233327
0.34932111 0.53664956 0.95118667
0.59814820 0.53979485 0.82254730
0.34980673 0.46315965 0.56269481
0.34458004 0.22841647 0.94288083
0.60011641 0.46398535 0.69213075
0.59457816 0.22918811 0.81492507
0.59976456 0.65994582 0.74009172
0.35164450 0.59219092 0.52165504
0.11204940 0.58951575 0.21161610
0.33370343 0.17777289 0.54122454
0.08353557 0.17686269 0.21603971
0.36138838 0.58885036 0.04620349
0.11866489 0.59704107 0.75334955
0.33360081 0.17686502 0.04108455
0.08380682 0.17849597 0.71468421
0.85075064 0.59460987 0.52380207
0.61500158 0.58941837 0.20953697
0.83364297 0.17805112 0.54152978
0.58381154 0.17690254 0.21589080
0.86202639 0.58937967 0.04413646
0.59284975 0.59471942 0.74286154
0.83378557 0.17688837 0.04103310
0.58365889 0.17831431 0.71484052
0.01214294 0.59348158 0.15149187
0.93287219 0.17474347 0.60173434
0.18250762 0.17331855 0.15587083
0.26175646 0.59346431 0.10643539
0.03466247 0.62626218 0.72753271
0.93265073 0.17342674 0.10134208
0.18316239 0.17497623 0.65466939
0.94406078 0.62124536 0.52365138
0.51322347 0.59365942 0.15085022
0.43279328 0.17444762 0.60150040
0.68270628 0.17338945 0.15562494
0.76246248 0.59343507 0.10493554
0.43261099 0.17335859 0.10123805
0.68296237 0.17492653 0.65472522
0.45433188 0.73073110 0.64121107
0.46480776 0.68631116 0.63594189
0.80353545 0.67432282 0.72147393
0.36231272 0.68092102 0.38575972
0.55607893 0.68070655 0.87596405
0.14158570 0.66821442 0.55112890
0.42837196 0.79179028 0.66440663
0.56821793 0.76158980 0.53594861
position of ions in cartesian coordinates (Angst):
6.50040167 7.77603058 0.68319442
6.50350622 9.75378190 4.81821469
0.75203962 7.77432562 2.09214648
0.75480922 9.70270757 3.44534984
6.55746180 13.70499049 4.72242762
0.79127515 13.60646803 3.33101534
6.50209659 11.60636456 0.71005142
6.47254822 5.80416633 4.79152621
0.75925336 11.60618930 2.08974765
0.72482788 5.78709647 3.40299826
2.64212347 16.65029661 5.70046443
6.50114101 7.79047867 6.11632001
6.50715830 9.71336914 10.17603889
0.75331423 7.80122153 7.51782005
0.76172770 9.77982534 8.80307205
6.51777399 13.59578847 10.29378149
0.75629310 13.66032875 8.93370243
6.51509605 11.75198337 6.09073833
6.47249082 5.78520663 10.21732224
0.76193552 11.76809565 7.50308170
0.72551794 5.80790751 8.83158954
2.66765921 7.77554710 0.68394761
2.67432159 9.74371575 4.81299764
4.58445264 7.77596498 2.09046237
4.59085562 9.70509304 3.44300064
2.70956986 13.64851864 4.69721994
4.64124916 13.63863078 3.34925867
2.68408430 11.60310761 0.72029263
2.64112749 5.79946731 4.79079957
4.59966849 11.62513431 2.11195190
4.55690502 5.78807102 3.40160264
2.66786489 7.78439177 6.11605190
2.67687486 9.71374624 10.17925582
4.58446023 7.79470941 7.51479938
4.59200830 9.76747274 8.80346685
2.67688260 13.59129409 10.30825725
4.58366947 13.67095233 8.91415895
2.68060395 11.73007393 6.09806996
2.64055130 5.78492120 10.21824470
4.59875206 11.75098577 7.50080089
4.55631190 5.80446391 8.83155486
4.59605580 16.71391983 8.02056639
2.69468697 14.99794568 5.65331130
0.85864576 14.93019379 2.29333870
2.55720275 4.50231177 5.86539106
0.64014143 4.47925986 2.34127851
2.76935529 14.91334199 0.50071923
0.90934092 15.12078155 8.16424494
2.55641637 4.47931887 0.44524395
0.64222004 4.52062464 7.74521860
6.51938723 15.05920849 5.67657922
4.71281861 14.92772752 2.27080662
6.38828944 4.50935828 5.86869902
4.47380621 4.48026911 2.33966473
6.60579443 14.92674740 0.47831829
4.54306692 15.06198297 8.05058365
6.38938220 4.47991024 0.44468637
4.47263644 4.51602388 7.74691257
0.09305256 15.03063319 1.64175678
7.14869288 4.42558807 6.52115149
1.39857414 4.38950026 1.68921271
2.00586593 15.03019581 1.15346799
0.26562197 15.86084122 7.88446114
7.14699581 4.39224030 1.09827047
1.40359171 4.43148300 7.09482239
7.23443216 15.73378424 5.67494615
3.93288277 15.03513720 1.63480306
3.31653818 4.41809531 6.51861622
5.23164649 4.39129589 1.68654794
5.84282623 15.02945527 1.13721373
3.31514128 4.39051432 1.09714307
5.23360894 4.43022428 7.09542744
3.48159063 18.50664198 6.94897108
3.56186835 17.38165370 6.89186761
6.15757251 17.07803460 7.81880056
2.77643860 17.24514194 4.18057838
4.26128845 17.23971023 9.49305016
1.08498538 16.92333204 5.97272718
3.28265717 20.05303899 7.20034740
4.35431082 19.28817559 5.80821443
--------------------------------------------------------------------------------------------------------
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 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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 2355
Maximum index for augmentation-charges 4210 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 1696
total energy-change (2. order) : 0.2094742E+04 (-0.1159685E+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 = 22333.12676366
-Hartree energ DENC = -36521.86871025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50642062
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01138637
eigenvalues EBANDS = -526.12097074
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2094.74224254 eV
energy without entropy = 2094.73085617 energy(sigma->0) = 2094.73844709
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) :-0.2231840E+04 (-0.2142528E+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 = 22333.12676366
-Hartree energ DENC = -36521.86871025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50642062
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = 0.01173793
eigenvalues EBANDS = -2757.96100008
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -137.09743523 eV
energy without entropy = -137.10917316 energy(sigma->0) = -137.10134787
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 1864
total energy-change (2. order) :-0.3270137E+03 (-0.3228703E+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 = 22333.12676366
-Hartree energ DENC = -36521.86871025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50642062
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03227488
eigenvalues EBANDS = -3084.93071192
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -464.11115988 eV
energy without entropy = -464.07888500 energy(sigma->0) = -464.10040158
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) :-0.1300086E+02 (-0.1294915E+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 = 22333.12676366
-Hartree energ DENC = -36521.86871025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50642062
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03111483
eigenvalues EBANDS = -3097.93273297
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.11202088 eV
energy without entropy = -477.08090605 energy(sigma->0) = -477.10164927
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 2112
total energy-change (2. order) :-0.4745011E+00 (-0.4742530E+00)
number of electron 325.9999646 magnetization
augmentation part 12.2965646 magnetization
Broyden mixing:
rms(total) = 0.43013E+01 rms(broyden)= 0.42982E+01
rms(prec ) = 0.45018E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -36521.86871025
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.50642062
PAW double counting = 12718.18122056 -12039.97574188
entropy T*S EENTRO = -0.03118123
eigenvalues EBANDS = -3098.40716766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -477.58652198 eV
energy without entropy = -477.55534074 energy(sigma->0) = -477.57612823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) : 0.2772361E+02 (-0.1465519E+02)
number of electron 325.9999651 magnetization
augmentation part 7.8749017 magnetization
Broyden mixing:
rms(total) = 0.40739E+01 rms(broyden)= 0.40716E+01
rms(prec ) = 0.44714E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5407
0.5407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -36910.13598482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48747074
PAW double counting = 19920.95798310 -19252.40536874
entropy T*S EENTRO = 0.03255712
eigenvalues EBANDS = -2702.80820243
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -449.86290716 eV
energy without entropy = -449.89546429 energy(sigma->0) = -449.87375954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 1816
total energy-change (2. order) :-0.4334840E+01 (-0.1366718E+02)
number of electron 325.9999701 magnetization
augmentation part 9.5905011 magnetization
Broyden mixing:
rms(total) = 0.21717E+01 rms(broyden)= 0.21686E+01
rms(prec ) = 0.23066E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7611
1.1578 0.3644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -36945.69307573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.00276756
PAW double counting = 23517.23809210 -22846.75096609
entropy T*S EENTRO = -0.02003565
eigenvalues EBANDS = -2671.98316684
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -454.19774678 eV
energy without entropy = -454.17771113 energy(sigma->0) = -454.19106823
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 1832
total energy-change (2. order) : 0.6465087E+01 (-0.9618303E+00)
number of electron 325.9999699 magnetization
augmentation part 9.6410975 magnetization
Broyden mixing:
rms(total) = 0.13507E+01 rms(broyden)= 0.13506E+01
rms(prec ) = 0.14842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1203
0.4083 0.9517 2.0010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -36993.67713902
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80759263
PAW double counting = 29014.83608580 -28345.27448401
entropy T*S EENTRO = -0.01435462
eigenvalues EBANDS = -2621.41899794
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -447.73265929 eV
energy without entropy = -447.71830468 energy(sigma->0) = -447.72787442
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 2096
total energy-change (2. order) : 0.1973827E+01 (-0.1830629E+01)
number of electron 325.9999698 magnetization
augmentation part 8.7900593 magnetization
Broyden mixing:
rms(total) = 0.12210E+01 rms(broyden)= 0.12125E+01
rms(prec ) = 0.12793E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8929
1.9813 0.9663 0.3935 0.2304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37020.19721120
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20326314
PAW double counting = 34843.62590681 -34175.30457469
entropy T*S EENTRO = 0.02787526
eigenvalues EBANDS = -2598.12272905
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -445.75883186 eV
energy without entropy = -445.78670712 energy(sigma->0) = -445.76812362
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.7604242E+00 (-0.4188062E+00)
number of electron 325.9999692 magnetization
augmentation part 8.7848154 magnetization
Broyden mixing:
rms(total) = 0.11182E+01 rms(broyden)= 0.11175E+01
rms(prec ) = 0.11755E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8339
1.9348 0.9653 0.4060 0.4316 0.4316
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37021.76515609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.20125777
PAW double counting = 34931.63061638 -34263.04770776
entropy T*S EENTRO = 0.01865884
eigenvalues EBANDS = -2596.04471465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.99840764 eV
energy without entropy = -445.01706648 energy(sigma->0) = -445.00462726
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 2056
total energy-change (2. order) : 0.5602734E+00 (-0.4567587E-01)
number of electron 325.9999698 magnetization
augmentation part 8.8172922 magnetization
Broyden mixing:
rms(total) = 0.10122E+01 rms(broyden)= 0.10116E+01
rms(prec ) = 0.10725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8594
1.7434 0.9400 0.8862 0.8862 0.4128 0.2878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37020.59405939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.03577391
PAW double counting = 34638.26117435 -33969.44584986
entropy T*S EENTRO = 0.00359655
eigenvalues EBANDS = -2596.70740766
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.43813422 eV
energy without entropy = -444.44173077 energy(sigma->0) = -444.43933307
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 2144
total energy-change (2. order) : 0.2668297E+00 (-0.8850880E+00)
number of electron 325.9999696 magnetization
augmentation part 9.5764677 magnetization
Broyden mixing:
rms(total) = 0.87550E+00 rms(broyden)= 0.86361E+00
rms(prec ) = 0.98737E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9000
2.0885 1.0449 1.0449 0.7163 0.7163 0.4034 0.2858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.53605683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.28499567
PAW double counting = 33659.22047262 -32989.82891981
entropy T*S EENTRO = -0.01091580
eigenvalues EBANDS = -2594.30951822
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -444.17130451 eV
energy without entropy = -444.16038870 energy(sigma->0) = -444.16766591
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 1984
total energy-change (2. order) : 0.4889615E+00 (-0.4722797E-01)
number of electron 325.9999693 magnetization
augmentation part 8.9034212 magnetization
Broyden mixing:
rms(total) = 0.63249E+00 rms(broyden)= 0.62230E+00
rms(prec ) = 0.67421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9094
2.2397 1.4743 1.0344 0.7446 0.5521 0.5521 0.4019 0.2759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37021.31951287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.58897806
PAW double counting = 34519.41150575 -33850.06779131
entropy T*S EENTRO = 0.01700657
eigenvalues EBANDS = -2596.32116709
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.68234303 eV
energy without entropy = -443.69934960 energy(sigma->0) = -443.68801188
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) : 0.6377672E-01 (-0.3828823E+00)
number of electron 325.9999693 magnetization
augmentation part 9.4425315 magnetization
Broyden mixing:
rms(total) = 0.73912E+00 rms(broyden)= 0.73214E+00
rms(prec ) = 0.81024E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8475
2.2509 1.4786 0.8958 0.8958 0.5841 0.5841 0.4088 0.3013 0.2282
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37024.10250260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.59668160
PAW double counting = 34363.55945534 -33694.03191428
entropy T*S EENTRO = -0.03341274
eigenvalues EBANDS = -2593.61551149
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.61856631 eV
energy without entropy = -443.58515357 energy(sigma->0) = -443.60742873
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) : 0.1782797E+00 (-0.7666629E-01)
number of electron 325.9999694 magnetization
augmentation part 9.1655010 magnetization
Broyden mixing:
rms(total) = 0.13210E+00 rms(broyden)= 0.12230E+00
rms(prec ) = 0.12924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9067
2.2809 1.3846 1.3846 0.6895 0.6895 0.8278 0.8278 0.4046 0.3286 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37021.98359074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68351683
PAW double counting = 34473.35292368 -33803.84438596
entropy T*S EENTRO = -0.03467483
eigenvalues EBANDS = -2595.62271344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.44028659 eV
energy without entropy = -443.40561175 energy(sigma->0) = -443.42872831
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 1912
total energy-change (2. order) :-0.1129454E+00 (-0.2829953E-01)
number of electron 325.9999693 magnetization
augmentation part 9.3376158 magnetization
Broyden mixing:
rms(total) = 0.47304E+00 rms(broyden)= 0.47171E+00
rms(prec ) = 0.51942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9635
2.2912 1.8165 1.8165 0.6917 0.6917 0.8237 0.8237 0.6965 0.4022 0.3060
0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37023.17520944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.66879392
PAW double counting = 34513.60880807 -33844.06434814
entropy T*S EENTRO = -0.06499491
eigenvalues EBANDS = -2594.53491935
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.55323200 eV
energy without entropy = -443.48823709 energy(sigma->0) = -443.53156703
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 1920
total energy-change (2. order) : 0.6058921E-01 (-0.5715364E-02)
number of electron 325.9999695 magnetization
augmentation part 9.2996101 magnetization
Broyden mixing:
rms(total) = 0.34350E+00 rms(broyden)= 0.34322E+00
rms(prec ) = 0.38489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9683
2.5197 1.9445 1.1701 1.1701 1.0264 1.0264 0.6569 0.6569 0.5059 0.3975
0.3054 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37024.02825992
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.77297916
PAW double counting = 34637.03746750 -33967.49958034
entropy T*S EENTRO = -0.05448826
eigenvalues EBANDS = -2593.72939879
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.49264279 eV
energy without entropy = -443.43815452 energy(sigma->0) = -443.47448003
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 2296
total energy-change (2. order) : 0.1051866E-01 (-0.4463974E-01)
number of electron 325.9999694 magnetization
augmentation part 9.0786573 magnetization
Broyden mixing:
rms(total) = 0.16230E+00 rms(broyden)= 0.15474E+00
rms(prec ) = 0.17038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9209
2.5293 1.8763 1.2360 1.2360 1.0111 1.0111 0.6721 0.6721 0.5455 0.3989
0.3008 0.2412 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37021.77910141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.86603497
PAW double counting = 34704.38922157 -34034.84913911
entropy T*S EENTRO = -0.01266002
eigenvalues EBANDS = -2596.10511800
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.48212413 eV
energy without entropy = -443.46946411 energy(sigma->0) = -443.47790412
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.3822785E-01 (-0.1787142E-02)
number of electron 325.9999693 magnetization
augmentation part 9.0696423 magnetization
Broyden mixing:
rms(total) = 0.18166E+00 rms(broyden)= 0.18123E+00
rms(prec ) = 0.19978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9207
2.5721 1.4827 1.4827 1.3832 1.1442 0.9265 0.6628 0.6628 0.5764 0.5764
0.4763 0.3962 0.3067 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37021.41547174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.85660275
PAW double counting = 34706.20958887 -34036.67381845
entropy T*S EENTRO = -0.00765303
eigenvalues EBANDS = -2596.49823824
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.52035198 eV
energy without entropy = -443.51269895 energy(sigma->0) = -443.51780097
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 2224
total energy-change (2. order) : 0.1729818E-01 (-0.7230532E-03)
number of electron 325.9999693 magnetization
augmentation part 9.0896467 magnetization
Broyden mixing:
rms(total) = 0.11964E+00 rms(broyden)= 0.11946E+00
rms(prec ) = 0.13264E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9618
2.2967 2.2967 1.8627 0.9449 0.9449 1.0800 0.6623 0.6623 0.8359 0.8359
0.6656 0.4098 0.3813 0.3076 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.12794474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89349034
PAW double counting = 34713.15884715 -34043.62476651
entropy T*S EENTRO = -0.01729668
eigenvalues EBANDS = -2595.79402122
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.50305380 eV
energy without entropy = -443.48575712 energy(sigma->0) = -443.49728824
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 2016
total energy-change (2. order) :-0.1538507E-02 (-0.9312981E-03)
number of electron 325.9999693 magnetization
augmentation part 9.1426271 magnetization
Broyden mixing:
rms(total) = 0.17139E-01 rms(broyden)= 0.11344E-01
rms(prec ) = 0.13427E-01
weight for this iteration 100.00
WARNING: grid for Broyden might be to small
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9509
2.5833 1.8671 1.8671 1.3189 0.9643 0.9643 0.6696 0.6696 0.8138 0.7130
0.7130 0.7030 0.4286 0.3912 0.3075 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.81312670
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88146730
PAW double counting = 34713.62489765 -34044.08268813
entropy T*S EENTRO = -0.03778201
eigenvalues EBANDS = -2595.08599827
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.50459231 eV
energy without entropy = -443.46681030 energy(sigma->0) = -443.49199830
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 1888
total energy-change (2. order) :-0.8797328E-02 (-0.2050408E-03)
number of electron 325.9999693 magnetization
augmentation part 9.1346483 magnetization
Broyden mixing:
rms(total) = 0.16724E-01 rms(broyden)= 0.16714E-01
rms(prec ) = 0.18928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9618
2.6359 2.0643 2.0643 1.0689 1.0689 1.0621 0.6786 0.6786 0.7957 0.7957
0.7650 0.7650 0.5637 0.4110 0.3853 0.3077 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.85503492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.88883875
PAW double counting = 34718.74938257 -34049.21107695
entropy T*S EENTRO = -0.03437681
eigenvalues EBANDS = -2595.05976015
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51338964 eV
energy without entropy = -443.47901282 energy(sigma->0) = -443.50193070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 2120
total energy-change (2. order) :-0.2179288E-02 (-0.7039166E-04)
number of electron 325.9999693 magnetization
augmentation part 9.1358322 magnetization
Broyden mixing:
rms(total) = 0.17332E-01 rms(broyden)= 0.17318E-01
rms(prec ) = 0.18826E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0112
2.7030 2.3498 2.3498 1.1022 1.1022 1.1459 0.8815 0.8815 1.0093 0.6680
0.6680 0.6707 0.6707 0.6473 0.4162 0.3876 0.3076 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.85960933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89493812
PAW double counting = 34726.36304925 -34056.82816194
entropy T*S EENTRO = -0.03358947
eigenvalues EBANDS = -2595.06083342
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51556892 eV
energy without entropy = -443.48197945 energy(sigma->0) = -443.50437243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 1896
total energy-change (2. order) :-0.1998855E-02 (-0.8134196E-04)
number of electron 325.9999693 magnetization
augmentation part 9.1483864 magnetization
Broyden mixing:
rms(total) = 0.14952E-01 rms(broyden)= 0.14587E-01
rms(prec ) = 0.16455E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0782
3.7432 2.5524 2.2740 1.3306 1.3306 0.8806 0.8806 0.9053 0.9053 0.8988
0.8988 0.6708 0.6708 0.5958 0.5958 0.4162 0.3876 0.3076 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.87613653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89481168
PAW double counting = 34718.81473827 -34049.27977777
entropy T*S EENTRO = -0.03811205
eigenvalues EBANDS = -2595.04172925
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51756778 eV
energy without entropy = -443.47945573 energy(sigma->0) = -443.50486376
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 1880
total energy-change (2. order) :-0.1668132E-02 (-0.3200174E-04)
number of electron 325.9999693 magnetization
augmentation part 9.1480508 magnetization
Broyden mixing:
rms(total) = 0.12040E-01 rms(broyden)= 0.12037E-01
rms(prec ) = 0.13723E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0672
3.7247 2.5740 2.2138 1.3764 1.3764 0.9959 0.9959 0.8471 0.8471 0.9157
0.9157 0.6704 0.6704 0.6354 0.6164 0.6164 0.2404 0.3076 0.4159 0.3875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.92317587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89853820
PAW double counting = 34720.55547108 -34051.02357063
entropy T*S EENTRO = -0.03743311
eigenvalues EBANDS = -2594.99770344
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51923591 eV
energy without entropy = -443.48180280 energy(sigma->0) = -443.50675821
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 1848
total energy-change (2. order) :-0.2337508E-03 (-0.7732467E-05)
number of electron 325.9999693 magnetization
augmentation part 9.1476544 magnetization
Broyden mixing:
rms(total) = 0.10668E-01 rms(broyden)= 0.10666E-01
rms(prec ) = 0.11912E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
3.8029 2.4129 2.4129 1.6127 1.6127 0.8670 0.8670 1.0699 1.0699 0.6694
0.6694 0.8043 0.8043 0.9070 0.7927 0.6018 0.6018 0.2404 0.3076 0.3875
0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.88123241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89741109
PAW double counting = 34718.65322408 -34049.12026578
entropy T*S EENTRO = -0.03761637
eigenvalues EBANDS = -2595.03962813
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51946966 eV
energy without entropy = -443.48185329 energy(sigma->0) = -443.50693087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 1568
total energy-change (2. order) :-0.4064005E-03 (-0.9397136E-05)
number of electron 325.9999693 magnetization
augmentation part 9.1437850 magnetization
Broyden mixing:
rms(total) = 0.26113E-02 rms(broyden)= 0.24521E-02
rms(prec ) = 0.27609E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
5.2372 2.6056 2.6056 1.6107 1.6107 1.6297 0.8739 0.8739 0.6699 0.6699
0.9139 0.9139 0.9033 0.9033 0.7384 0.7384 0.6175 0.6175 0.2404 0.4160
0.3875 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.85585624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89897640
PAW double counting = 34721.66764260 -34052.13513558
entropy T*S EENTRO = -0.03650897
eigenvalues EBANDS = -2595.06763214
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.51987606 eV
energy without entropy = -443.48336709 energy(sigma->0) = -443.50770641
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 1480
total energy-change (2. order) :-0.4467923E-03 (-0.4682208E-05)
number of electron 325.9999693 magnetization
augmentation part 9.1432482 magnetization
Broyden mixing:
rms(total) = 0.17188E-02 rms(broyden)= 0.16833E-02
rms(prec ) = 0.18388E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2193
5.7964 2.5461 2.5461 2.0472 1.5019 1.5019 1.0779 1.0779 0.8707 0.8707
0.6698 0.6698 0.8579 0.8579 0.8947 0.8947 0.7796 0.6152 0.6152 0.2404
0.4160 0.3875 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.84693531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89819881
PAW double counting = 34721.83310547 -34052.30097553
entropy T*S EENTRO = -0.03629225
eigenvalues EBANDS = -2595.07606191
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.52032285 eV
energy without entropy = -443.48403060 energy(sigma->0) = -443.50822544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 1224
total energy-change (2. order) :-0.9943071E-04 (-0.1202117E-05)
number of electron 325.9999693 magnetization
augmentation part 9.1439031 magnetization
Broyden mixing:
rms(total) = 0.25733E-02 rms(broyden)= 0.25720E-02
rms(prec ) = 0.28404E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
6.1822 2.7526 2.1324 2.1324 1.6120 1.6120 1.6832 0.8725 0.8725 1.0400
1.0400 0.6699 0.6699 0.8476 0.8476 0.8096 0.7725 0.7725 0.6159 0.6159
0.2404 0.4160 0.3875 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.81773720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89617225
PAW double counting = 34720.09968215 -34050.56691452
entropy T*S EENTRO = -0.03651818
eigenvalues EBANDS = -2595.10374465
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.52042228 eV
energy without entropy = -443.48390411 energy(sigma->0) = -443.50824956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 1080
total energy-change (2. order) :-0.5511763E-04 (-0.7804933E-06)
number of electron 325.9999693 magnetization
augmentation part 9.1431179 magnetization
Broyden mixing:
rms(total) = 0.75384E-03 rms(broyden)= 0.70947E-03
rms(prec ) = 0.79580E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2794
6.4713 2.8770 2.3341 2.3341 1.8607 1.6991 1.6991 1.0458 1.0458 0.8710
0.8710 0.6699 0.6699 0.8652 0.8652 0.8115 0.8115 0.8390 0.7638 0.6142
0.6142 0.2404 0.4160 0.3875 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.79387500
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89571042
PAW double counting = 34719.70488117 -34050.17233119
entropy T*S EENTRO = -0.03606645
eigenvalues EBANDS = -2595.12743422
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.52047740 eV
energy without entropy = -443.48441096 energy(sigma->0) = -443.50845525
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 1040
total energy-change (2. order) :-0.3910855E-04 (-0.3484287E-06)
number of electron 325.9999693 magnetization
augmentation part 9.1428578 magnetization
Broyden mixing:
rms(total) = 0.59055E-03 rms(broyden)= 0.58178E-03
rms(prec ) = 0.61661E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3056
6.9647 3.0294 2.3126 2.3126 1.7723 1.7723 1.3168 1.3168 0.8713 0.8713
1.1360 1.1360 1.1556 0.6698 0.6698 0.8596 0.8596 0.7967 0.7967 0.7442
0.6153 0.6153 0.2404 0.4160 0.3875 0.3076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.77717645
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89555034
PAW double counting = 34719.71388106 -34050.18124577
entropy T*S EENTRO = -0.03598958
eigenvalues EBANDS = -2595.14417397
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.52051651 eV
energy without entropy = -443.48452693 energy(sigma->0) = -443.50851998
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 984
total energy-change (2. order) :-0.1925624E-04 (-0.2725866E-06)
number of electron 325.9999693 magnetization
augmentation part 9.1428268 magnetization
Broyden mixing:
rms(total) = 0.26596E-03 rms(broyden)= 0.25663E-03
rms(prec ) = 0.28419E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3065
7.0438 3.0974 2.5114 2.2294 2.2294 1.3807 1.3807 1.4047 1.4047 0.8712
0.8712 1.0226 1.0226 0.6698 0.6698 0.8863 0.8863 0.8528 0.8528 0.7025
0.7025 0.6164 0.6164 0.2404 0.3076 0.3875 0.4160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.77180890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89573077
PAW double counting = 34719.81820660 -34050.28558312
entropy T*S EENTRO = -0.03604571
eigenvalues EBANDS = -2595.14967328
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.52053577 eV
energy without entropy = -443.48449006 energy(sigma->0) = -443.50852053
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 936
total energy-change (2. order) :-0.8790365E-05 (-0.1052021E-06)
number of electron 325.9999693 magnetization
augmentation part 9.1428268 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 144.55665507
Ewald energy TEWEN = 22333.12676366
-Hartree energ DENC = -37022.77408845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.89594904
PAW double counting = 34720.08623320 -34050.55376036
entropy T*S EENTRO = -0.03599377
eigenvalues EBANDS = -2595.14752209
atomic energy EATOM = 15653.32521914
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -443.52054456 eV
energy without entropy = -443.48455079 energy(sigma->0) = -443.50854663
--------------------------------------------------------------------------------------------------------
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 -89.8631 2 -89.8926 3 -89.8623 4 -89.8620 5 -89.9890
6 -89.9909 7 -89.7150 8 -90.2036 9 -89.7278 10 -90.1957
11 -90.3379 12 -89.8348 13 -89.8692 14 -89.8412 15 -89.9139
16 -89.9872 17 -89.9925 18 -89.8500 19 -90.1914 20 -89.8535
21 -90.2001 22 -89.8618 23 -89.8992 24 -89.8638 25 -89.8561
26 -90.0831 27 -89.9956 28 -89.7001 29 -90.2049 30 -89.7187
31 -90.1982 32 -89.8362 33 -89.8707 34 -89.8401 35 -89.9116
36 -89.9695 37 -90.1069 38 -89.8730 39 -90.1911 40 -89.8750
41 -90.2013 42 -90.2496 43 -76.5634 44 -76.7863 45 -76.9771
46 -76.9814 47 -76.7145 48 -76.2802 49 -76.9807 50 -76.9784
51 -76.4587 52 -76.7668 53 -76.9750 54 -76.9800 55 -76.7423
56 -76.5434 57 -76.9815 58 -76.9753 59 -39.9834 60 -40.2817
61 -40.3145 62 -39.8982 63 -39.8107 64 -40.3114 65 -40.2850
66 -40.2458 67 -39.9092 68 -40.2886 69 -40.3105 70 -39.8862
71 -40.3136 72 -40.2812 73 -37.1941 74 -67.9297 75 -80.5812
76 -80.1077 77 -80.2956 78 -80.7473 79 -78.5134 80 -78.3335
E-fermi : -0.9159 XC(G=0): -5.5530 alpha+bet : -5.7814
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0417 2.00000
2 -24.8812 2.00000
3 -24.3113 2.00000
4 -24.0694 2.00000
5 -21.9457 2.00000
6 -21.7202 2.00000
7 -21.6770 2.00000
8 -21.5663 2.00000
9 -21.1898 2.00000
10 -21.1892 2.00000
11 -21.1861 2.00000
12 -21.1829 2.00000
13 -21.0000 2.00000
14 -20.9486 2.00000
15 -20.7502 2.00000
16 -20.7183 2.00000
17 -20.6890 2.00000
18 -20.6078 2.00000
19 -20.5181 2.00000
20 -20.4633 2.00000
21 -20.4079 2.00000
22 -20.2684 2.00000
23 -15.8216 2.00000
24 -12.3771 2.00000
25 -11.6928 2.00000
26 -11.3772 2.00000
27 -11.3014 2.00000
28 -10.9428 2.00000
29 -10.9255 2.00000
30 -10.7455 2.00000
31 -10.6035 2.00000
32 -10.4350 2.00000
33 -10.4233 2.00000
34 -10.3098 2.00000
35 -10.3027 2.00000
36 -10.1888 2.00000
37 -10.1790 2.00000
38 -10.0799 2.00000
39 -10.0475 2.00000
40 -10.0344 2.00000
41 -9.7015 2.00000
42 -9.6725 2.00000
43 -9.6317 2.00000
44 -9.6182 2.00000
45 -9.4939 2.00000
46 -9.3230 2.00000
47 -9.2401 2.00000
48 -9.1682 2.00000
49 -9.0853 2.00000
50 -8.8610 2.00000
51 -8.8382 2.00000
52 -8.6977 2.00000
53 -8.6753 2.00000
54 -8.4625 2.00000
55 -8.3084 2.00000
56 -8.1131 2.00000
57 -7.9804 2.00000
58 -7.9148 2.00000
59 -7.8076 2.00000
60 -7.7861 2.00000
61 -7.6663 2.00000
62 -7.6419 2.00000
63 -7.5752 2.00000
64 -7.4930 2.00000
65 -7.1395 2.00000
66 -7.0495 2.00000
67 -6.9913 2.00000
68 -6.9563 2.00000
69 -6.8966 2.00000
70 -6.8666 2.00000
71 -6.8055 2.00000
72 -6.7482 2.00000
73 -6.7274 2.00000
74 -6.6483 2.00000
75 -6.6142 2.00000
76 -6.5292 2.00000
77 -6.4920 2.00000
78 -6.3261 2.00000
79 -6.2597 2.00000
80 -6.2284 2.00000
81 -5.9237 2.00000
82 -5.8294 2.00000
83 -5.7313 2.00000
84 -5.7188 2.00000
85 -5.6666 2.00000
86 -5.6102 2.00000
87 -5.5839 2.00000
88 -5.5051 2.00000
89 -5.4940 2.00000
90 -5.3953 2.00000
91 -5.2955 2.00000
92 -5.2351 2.00000
93 -5.0927 2.00000
94 -5.0676 2.00000
95 -5.0222 2.00000
96 -5.0049 2.00000
97 -5.0040 2.00000
98 -4.8742 2.00000
99 -4.8355 2.00000
100 -4.7488 2.00000
101 -4.7351 2.00000
102 -4.6921 2.00000
103 -4.6736 2.00000
104 -4.6501 2.00000
105 -4.6341 2.00000
106 -4.5999 2.00000
107 -4.5600 2.00000
108 -4.5087 2.00000
109 -4.4685 2.00000
110 -4.4441 2.00000
111 -4.4171 2.00000
112 -4.4007 2.00000
113 -4.3624 2.00000
114 -4.3383 2.00000
115 -4.2591 2.00000
116 -4.2007 2.00000
117 -4.1563 2.00000
118 -4.1259 2.00000
119 -4.1219 2.00000
120 -4.1144 2.00000
121 -4.0419 2.00000
122 -3.9764 2.00000
123 -3.9574 2.00000
124 -3.7466 2.00000
125 -3.7306 2.00000
126 -3.7063 2.00000
127 -3.6898 2.00000
128 -3.5892 2.00000
129 -3.5258 2.00000
130 -3.4876 2.00000
131 -3.4709 2.00000
132 -3.4454 2.00000
133 -3.4065 2.00000
134 -3.2095 2.00000
135 -3.1625 2.00000
136 -2.6695 2.00000
137 -2.6430 2.00000
138 -2.6242 2.00000
139 -2.5608 2.00000
140 -2.5074 2.00000
141 -2.4662 2.00000
142 -2.3457 2.00000
143 -2.3332 2.00000
144 -2.3216 2.00000
145 -2.3094 2.00000
146 -2.3039 2.00000
147 -2.2529 2.00000
148 -2.2461 2.00000
149 -2.2413 2.00000
150 -2.1673 2.00000
151 -2.1007 2.00000
152 -2.0563 2.00000
153 -1.9772 2.00000
154 -1.9617 2.00000
155 -1.8182 2.00000
156 -1.7486 2.00000
157 -1.6599 2.00000
158 -1.6131 2.00001
159 -1.4569 2.00088
160 -1.2168 2.05490
161 -1.0785 1.98652
162 -0.9827 1.53199
163 -0.8804 0.70451
164 -0.6684 -0.07087
165 0.2898 -0.00000
166 0.6158 -0.00000
167 0.6243 -0.00000
168 0.6908 -0.00000
169 0.6951 -0.00000
170 0.6990 -0.00000
171 0.8677 -0.00000
172 0.8960 -0.00000
173 0.9456 -0.00000
174 0.9798 -0.00000
175 1.0490 -0.00000
176 1.1970 -0.00000
177 1.2135 -0.00000
178 1.3570 -0.00000
179 1.5355 -0.00000
180 1.5798 -0.00000
181 1.6832 -0.00000
182 1.6907 -0.00000
183 2.0584 -0.00000
184 2.0686 -0.00000
185 2.1294 -0.00000
186 2.2027 -0.00000
187 2.2402 -0.00000
188 2.2639 -0.00000
189 2.3868 -0.00000
190 2.4242 -0.00000
191 2.4526 -0.00000
192 2.4722 -0.00000
193 2.5114 -0.00000
194 2.5404 -0.00000
195 2.5450 -0.00000
196 2.7930 -0.00000
197 2.7991 -0.00000
198 2.8777 -0.00000
199 2.9724 -0.00000
200 3.1530 -0.00000
201 3.1695 -0.00000
202 3.1758 -0.00000
203 3.1825 -0.00000
204 3.1951 -0.00000
k-point 2 : 0.5000 0.0000 0.0000
band No. band energies occupation
1 -25.0403 2.00000
2 -24.8813 2.00000
3 -24.3108 2.00000
4 -24.0688 2.00000
5 -21.9453 2.00000
6 -21.5631 2.00000
7 -21.5615 2.00000
8 -21.5301 2.00000
9 -21.5284 2.00000
10 -21.4003 2.00000
11 -21.3836 2.00000
12 -20.8707 2.00000
13 -20.8688 2.00000
14 -20.8304 2.00000
15 -20.8283 2.00000
16 -20.7157 2.00000
17 -20.6143 2.00000
18 -20.5822 2.00000
19 -20.5668 2.00000
20 -20.4986 2.00000
21 -20.4623 2.00000
22 -20.2710 2.00000
23 -15.8209 2.00000
24 -11.8479 2.00000
25 -11.8434 2.00000
26 -11.2157 2.00000
27 -11.2033 2.00000
28 -10.9808 2.00000
29 -10.9544 2.00000
30 -10.8395 2.00000
31 -10.8332 2.00000
32 -10.7165 2.00000
33 -10.6343 2.00000
34 -10.5468 2.00000
35 -10.5179 2.00000
36 -10.3381 2.00000
37 -10.3087 2.00000
38 -10.2975 2.00000
39 -10.2477 2.00000
40 -9.7207 2.00000
41 -9.7012 2.00000
42 -9.6520 2.00000
43 -9.5860 2.00000
44 -9.5601 2.00000
45 -9.4316 2.00000
46 -9.4028 2.00000
47 -9.4007 2.00000
48 -9.3165 2.00000
49 -9.2666 2.00000
50 -8.6851 2.00000
51 -8.6680 2.00000
52 -8.6226 2.00000
53 -8.4700 2.00000
54 -8.4586 2.00000
55 -8.3701 2.00000
56 -8.2635 2.00000
57 -8.0377 2.00000
58 -7.8223 2.00000
59 -7.7520 2.00000
60 -7.5510 2.00000
61 -7.5451 2.00000
62 -7.4702 2.00000
63 -7.4246 2.00000
64 -7.3298 2.00000
65 -7.2567 2.00000
66 -6.9164 2.00000
67 -6.8991 2.00000
68 -6.8620 2.00000
69 -6.6989 2.00000
70 -6.6734 2.00000
71 -6.6415 2.00000
72 -6.5693 2.00000
73 -6.5212 2.00000
74 -6.4596 2.00000
75 -6.3535 2.00000
76 -6.0681 2.00000
77 -6.0223 2.00000
78 -5.9595 2.00000
79 -5.9138 2.00000
80 -5.8597 2.00000
81 -5.7904 2.00000
82 -5.7708 2.00000
83 -5.6107 2.00000
84 -5.5390 2.00000
85 -5.5197 2.00000
86 -5.4924 2.00000
87 -5.4704 2.00000
88 -5.4361 2.00000
89 -5.3891 2.00000
90 -5.3783 2.00000
91 -5.3369 2.00000
92 -5.3159 2.00000
93 -5.2391 2.00000
94 -5.1903 2.00000
95 -5.1440 2.00000
96 -5.0316 2.00000
97 -5.0071 2.00000
98 -4.9844 2.00000
99 -4.9328 2.00000
100 -4.9185 2.00000
101 -4.8755 2.00000
102 -4.8429 2.00000
103 -4.8374 2.00000
104 -4.6834 2.00000
105 -4.6619 2.00000
106 -4.6168 2.00000
107 -4.5859 2.00000
108 -4.5574 2.00000
109 -4.5196 2.00000
110 -4.4946 2.00000
111 -4.4848 2.00000
112 -4.4000 2.00000
113 -4.3464 2.00000
114 -4.3338 2.00000
115 -4.2901 2.00000
116 -4.2419 2.00000
117 -4.2147 2.00000
118 -4.1926 2.00000
119 -4.1651 2.00000
120 -4.1277 2.00000
121 -4.0392 2.00000
122 -4.0318 2.00000
123 -3.9735 2.00000
124 -3.9019 2.00000
125 -3.8994 2.00000
126 -3.8350 2.00000
127 -3.8111 2.00000
128 -3.7581 2.00000
129 -3.6791 2.00000
130 -3.6354 2.00000
131 -3.4329 2.00000
132 -3.4028 2.00000
133 -3.3552 2.00000
134 -3.3335 2.00000
135 -3.2637 2.00000
136 -3.2546 2.00000
137 -3.1021 2.00000
138 -3.0952 2.00000
139 -3.0819 2.00000
140 -3.0194 2.00000
141 -2.9034 2.00000
142 -2.8591 2.00000
143 -2.6807 2.00000
144 -2.6504 2.00000
145 -2.6256 2.00000
146 -2.5031 2.00000
147 -2.3438 2.00000
148 -2.3404 2.00000
149 -2.3104 2.00000
150 -2.2293 2.00000
151 -2.2207 2.00000
152 -2.1702 2.00000
153 -2.1446 2.00000
154 -2.0510 2.00000
155 -2.0483 2.00000
156 -1.9302 2.00000
157 -1.9054 2.00000
158 -1.8587 2.00000
159 -1.8417 2.00000
160 -1.7079 2.00000
161 -1.6923 2.00000
162 -1.6104 2.00001
163 -1.0850 2.00158
164 -0.8791 0.69458
165 0.3649 -0.00000
166 0.3708 -0.00000
167 0.8282 -0.00000
168 0.8312 -0.00000
169 1.5414 -0.00000
170 1.5617 -0.00000
171 1.6048 -0.00000
172 1.6118 -0.00000
173 1.6250 -0.00000
174 1.6401 -0.00000
175 1.7839 -0.00000
176 1.7871 -0.00000
177 1.9722 -0.00000
178 1.9873 -0.00000
179 2.1842 -0.00000
180 2.1907 -0.00000
181 2.2491 -0.00000
182 2.2553 -0.00000
183 2.3497 -0.00000
184 2.3575 -0.00000
185 2.3800 -0.00000
186 2.3875 -0.00000
187 2.3919 -0.00000
188 2.4069 -0.00000
189 2.5888 -0.00000
190 2.6012 -0.00000
191 2.6335 -0.00000
192 2.6588 -0.00000
193 2.8080 -0.00000
194 2.8251 -0.00000
195 3.3194 -0.00000
196 3.3210 -0.00000
197 3.4124 -0.00000
198 3.4179 -0.00000
199 3.4792 -0.00000
200 3.4857 -0.00000
201 3.5057 -0.00000
202 3.5207 -0.00000
203 3.6085 -0.00000
204 3.6370 -0.00000
k-point 3 : 0.0000 0.0000 0.5000
band No. band energies occupation
1 -25.0412 2.00000
2 -24.8806 2.00000
3 -24.3110 2.00000
4 -24.0690 2.00000
5 -21.9453 2.00000
6 -21.7031 2.00000
7 -21.6950 2.00000
8 -21.5660 2.00000
9 -21.1893 2.00000
10 -21.1888 2.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 144.55666 144.55666 144.55666
Ewald 28246.57956-33670.90626 27757.38782 75.41504 -57.15599 -68.29586
Hartree 32671.66685-27380.92672 31732.22222 62.47894 -62.90300 -50.34189
E(xc) -1327.42208 -1328.72336 -1326.81119 0.16865 -0.16257 -0.15108
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Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -3.5250747 -22.3940162 -20.7806354 1.2130527 -0.8123037 -1.7096910
in kB -2.6852510 -17.0588029 -15.8297985 0.9240516 -0.6187781 -1.3023694
external PRESSURE = -11.8579508 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
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length of vectors
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0.847E+01 -.342E+03 -.235E+02 -.125E+02 0.344E+03 0.216E+02 0.415E+01 -.194E+01 0.222E+01 0.221E-03 0.424E-02 -.653E-03
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0.259E+02 0.620E+03 0.503E+02 -.495E+02 -.642E+03 -.565E+02 0.236E+02 0.211E+02 0.627E+01 0.431E-04 -.167E-02 0.104E-03
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0.406E+02 -.323E+03 0.523E+02 -.696E+02 0.325E+03 -.334E+02 0.291E+02 -.145E+01 -.191E+02 0.330E-05 0.390E-02 0.203E-03
-.459E+02 -.442E+03 -.249E+02 0.682E+02 0.462E+03 0.304E+02 -.224E+02 -.207E+02 -.533E+01 0.205E-04 0.323E-02 0.529E-03
0.258E+02 0.620E+03 0.502E+02 -.494E+02 -.641E+03 -.563E+02 0.236E+02 0.210E+02 0.617E+01 -.868E-05 -.165E-02 0.108E-03
0.261E+02 0.622E+03 -.500E+02 -.499E+02 -.643E+03 0.565E+02 0.238E+02 0.210E+02 -.650E+01 -.120E-04 -.248E-02 -.636E-03
-.450E+02 -.451E+03 0.672E+01 0.670E+02 0.472E+03 -.134E+02 -.220E+02 -.216E+02 0.662E+01 0.547E-04 0.296E-02 -.453E-04
-.916E+00 -.205E+03 -.120E+02 -.108E+01 0.202E+03 -.492E+01 0.201E+01 0.362E+01 0.168E+02 0.418E-03 0.352E-02 -.560E-03
0.260E+02 0.622E+03 0.506E+02 -.498E+02 -.643E+03 -.570E+02 0.238E+02 0.211E+02 0.646E+01 -.308E-04 -.285E-02 0.473E-05
0.259E+02 0.618E+03 -.504E+02 -.496E+02 -.639E+03 0.564E+02 0.236E+02 0.208E+02 -.598E+01 0.176E-04 -.201E-02 0.494E-03
0.405E+02 -.861E+02 0.310E+02 -.456E+02 0.871E+02 -.354E+02 0.512E+01 -.930E+00 0.449E+01 0.145E-03 0.455E-03 0.180E-03
-.411E+02 0.109E+03 -.308E+02 0.464E+02 -.109E+03 0.355E+02 -.527E+01 0.818E+00 -.466E+01 -.343E-04 -.277E-03 0.211E-04
-.417E+02 0.109E+03 0.312E+02 0.470E+02 -.110E+03 -.359E+02 -.530E+01 0.867E+00 0.470E+01 -.243E-04 -.426E-03 -.617E-04
0.411E+02 -.851E+02 -.290E+02 -.461E+02 0.862E+02 0.334E+02 0.505E+01 -.104E+01 -.445E+01 -.151E-04 0.504E-03 0.911E-04
0.368E+02 -.121E+03 -.335E+01 -.402E+02 0.125E+03 0.209E+01 0.421E+01 -.525E+01 0.199E+01 -.894E-04 0.792E-03 -.147E-03
-.415E+02 0.109E+03 -.311E+02 0.468E+02 -.110E+03 0.358E+02 -.529E+01 0.852E+00 -.471E+01 -.644E-04 -.440E-03 -.983E-04
-.412E+02 0.109E+03 0.304E+02 0.465E+02 -.109E+03 -.351E+02 -.527E+01 0.856E+00 0.465E+01 -.104E-04 -.299E-03 0.845E-04
-.374E+02 -.116E+03 0.193E+02 0.430E+02 0.122E+03 -.193E+02 -.567E+01 -.566E+01 -.153E+00 -.786E-04 0.717E-03 0.420E-04
0.378E+02 -.828E+02 0.288E+02 -.429E+02 0.838E+02 -.331E+02 0.516E+01 -.973E+00 0.434E+01 0.146E-03 0.523E-03 0.179E-03
-.412E+02 0.109E+03 -.309E+02 0.465E+02 -.110E+03 0.356E+02 -.527E+01 0.824E+00 -.468E+01 -.250E-04 -.285E-03 0.241E-04
-.415E+02 0.109E+03 0.312E+02 0.468E+02 -.110E+03 -.359E+02 -.529E+01 0.861E+00 0.470E+01 -.146E-04 -.427E-03 -.749E-04
0.341E+02 -.845E+02 -.331E+02 -.391E+02 0.854E+02 0.375E+02 0.498E+01 -.934E+00 -.442E+01 -.153E-04 0.495E-03 0.490E-04
-.416E+02 0.109E+03 -.311E+02 0.469E+02 -.110E+03 0.358E+02 -.530E+01 0.860E+00 -.470E+01 -.469E-04 -.446E-03 -.852E-04
-.412E+02 0.108E+03 0.305E+02 0.464E+02 -.109E+03 -.352E+02 -.527E+01 0.832E+00 0.466E+01 0.293E-06 -.301E-03 0.658E-04
0.190E+02 -.124E+03 -.223E+02 -.193E+02 0.127E+03 0.224E+02 0.305E+00 -.470E+01 -.199E+00 0.449E-03 0.292E-02 -.611E-03
0.193E+02 -.469E+03 -.261E+02 -.198E+02 0.473E+03 0.264E+02 0.107E+00 -.407E+01 0.144E+00 0.820E-03 0.969E-02 -.136E-02
-.213E+03 -.747E+03 -.630E+02 0.254E+03 0.761E+03 0.569E+02 -.411E+02 -.136E+02 0.604E+01 -.318E-03 0.649E-02 -.151E-02
-.163E+02 -.757E+03 0.338E+03 0.199E+02 0.775E+03 -.378E+03 -.330E+01 -.191E+02 0.416E+02 0.126E-02 0.608E-02 0.229E-02
0.491E+02 -.778E+03 -.333E+03 -.596E+02 0.795E+03 0.376E+03 0.106E+02 -.170E+02 -.431E+02 0.418E-04 0.595E-02 -.151E-02
0.210E+03 -.736E+03 0.364E+02 -.250E+03 0.748E+03 -.286E+02 0.395E+02 -.120E+02 -.778E+01 -.211E-03 0.623E-02 0.192E-03
0.115E+03 -.810E+03 -.154E+03 -.118E+03 0.821E+03 0.158E+03 0.344E+01 -.110E+02 -.417E+01 0.565E-02 -.115E-02 -.690E-02
-.177E+03 -.767E+03 0.239E+03 0.183E+03 0.769E+03 -.245E+03 -.522E+01 -.101E+00 0.627E+01 -.491E-02 0.827E-02 0.757E-02
-----------------------------------------------------------------------------------------------
-.871E+02 0.140E+02 0.168E+02 0.256E-12 0.182E-11 0.142E-12 0.871E+02 -.141E+02 -.168E+02 0.378E-02 0.513E-01 -.245E-02
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.50040 7.77603 0.68319 -0.000543 -0.002680 -0.010851
6.50351 9.75378 4.81821 0.002119 -0.008088 0.008963
0.75204 7.77433 2.09215 0.001324 -0.003214 0.012255
0.75481 9.70271 3.44535 -0.004761 0.000185 -0.004896
6.55746 13.70499 4.72243 0.009405 0.160743 0.132276
0.79128 13.60647 3.33102 0.006357 0.023405 -0.057209
6.50210 11.60636 0.71005 -0.007634 -0.008340 0.005904
6.47255 5.80417 4.79153 0.004521 0.008722 0.001004
0.75925 11.60619 2.08975 0.001405 -0.005963 0.006109
0.72483 5.78710 3.40300 0.002219 0.005366 -0.001335
2.64212 16.65030 5.70046 -0.100029 0.412454 -1.005439
6.50114 7.79048 6.11632 0.005684 0.000154 -0.008069
6.50716 9.71337 10.17604 -0.004065 0.004463 0.005433
0.75331 7.80122 7.51782 0.007078 -0.007485 0.018436
0.76173 9.77983 8.80307 -0.003672 -0.030332 -0.014127
6.51777 13.59579 10.29378 -0.171340 0.005110 0.082943
0.75629 13.66033 8.93370 0.012523 0.898853 -0.375162
6.51510 11.75198 6.09074 -0.011862 -0.011483 -0.000362
6.47249 5.78521 10.21732 0.005274 0.004678 -0.004144
0.76194 11.76810 7.50308 -0.021919 -0.136298 -0.028171
0.72552 5.80791 8.83159 0.004668 0.008203 -0.006248
2.66766 7.77555 0.68395 0.000669 -0.002873 -0.011645
2.67432 9.74372 4.81300 -0.008128 -0.006622 0.006875
4.58445 7.77596 2.09046 -0.000706 -0.003938 0.014276
4.59086 9.70509 3.44300 0.001235 0.001889 0.000797
2.70957 13.64852 4.69722 0.017917 0.316842 0.154920
4.64125 13.63863 3.34926 0.012017 -0.018608 -0.112631
2.68408 11.60311 0.72029 0.014296 0.007027 0.005946
2.64113 5.79947 4.79080 0.002771 0.006869 -0.001510
4.59967 11.62513 2.11195 0.002947 -0.042127 -0.013146
4.55691 5.78807 3.40160 0.003256 0.008018 0.001040
2.66786 7.78439 6.11605 0.002675 -0.002629 -0.009013
2.67687 9.71375 10.17926 -0.000014 0.005194 0.010641
4.58446 7.79471 7.51480 0.005584 -0.001329 0.015482
4.59201 9.76747 8.80347 -0.001339 -0.000428 -0.011561
2.67688 13.59129 10.30826 0.049540 -0.004850 0.038477
4.58367 13.67095 8.91416 -0.022007 0.058254 0.008080
2.68060 11.73007 6.09807 0.003855 0.009597 0.015212
2.64055 5.78492 10.21824 0.003903 0.004937 -0.003233
4.59875 11.75099 7.50080 -0.001790 0.013261 0.020723
4.55631 5.80446 8.83155 0.004114 0.004842 -0.001560
4.59606 16.71392 8.02057 0.171031 -0.113109 0.288035
2.69469 14.99795 5.65331 0.395307 0.257082 -0.176439
0.85865 14.93019 2.29334 -0.016184 -0.041084 0.018742
2.55720 4.50231 5.86539 0.004229 -0.002152 0.008662
0.64014 4.47926 2.34128 0.000950 -0.005838 -0.012134
2.76936 14.91334 0.50072 -0.007814 -0.049933 -0.012125
0.90934 15.12078 8.16424 -0.781370 0.859576 -0.347816
2.55642 4.47932 0.44524 0.000993 -0.003820 0.009391
0.64222 4.52062 7.74522 0.000189 -0.008352 -0.009474
6.51939 15.05921 5.67658 0.039960 -0.038163 -0.067587
4.71282 14.92773 2.27081 -0.046329 -0.031333 0.093169
6.38829 4.50936 5.86870 0.002953 -0.002651 0.008836
4.47381 4.48027 2.33966 0.001491 -0.001076 -0.009642
6.60579 14.92675 0.47832 0.035887 -0.040134 -0.022372
4.54307 15.06198 8.05058 0.010081 0.230857 -0.082958
6.38938 4.47991 0.44469 0.000211 -0.002612 0.010826
4.47264 4.51602 7.74691 0.001493 -0.008390 -0.010522
0.09305 15.03063 1.64176 0.003767 0.005030 0.005600
7.14869 4.42559 6.52115 0.000112 -0.006846 -0.003102
1.39857 4.38950 1.68921 0.000017 -0.006062 0.002080
2.00587 15.03020 1.15347 0.008651 0.015854 -0.008716
0.26562 15.86084 7.88446 0.842139 -1.503866 0.725339
7.14700 4.39224 1.09827 0.001155 -0.007720 -0.003965
1.40359 4.43148 7.09482 0.000205 -0.008067 0.001804
7.23443 15.73378 5.67495 -0.063792 -0.059786 -0.103206
3.93288 15.03514 1.63480 0.015888 0.009939 0.026937
3.31654 4.41810 6.51862 0.002002 -0.006533 -0.003306
5.23165 4.39130 1.68655 -0.000736 -0.005571 0.004765
5.84283 15.02946 1.13721 -0.009900 0.021390 -0.009063
3.31514 4.39051 1.09714 0.000190 -0.006348 -0.001445
5.23361 4.43022 7.09543 0.001010 -0.009076 0.002329
3.48159 18.50664 6.94897 0.041297 -1.406658 -0.074950
3.56187 17.38165 6.89187 -0.416935 -0.207739 0.408331
6.15757 17.07803 7.81880 -0.061214 -0.086580 0.002871
2.77644 17.24514 4.18058 0.255357 -0.660429 1.076465
4.26129 17.23971 9.49305 0.070126 -0.045522 0.032528
1.08499 16.92333 5.97273 -0.889832 0.122760 0.098365
3.28266 20.05304 7.20035 0.431117 -0.392654 -0.551297
4.35431 19.28818 5.80821 0.128747 1.573834 -0.200431
-----------------------------------------------------------------------------------
total drift: -0.021450 -0.011812 0.014512
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -443.5205445571 eV
energy without entropy= -443.4845507866 energy(sigma->0) = -443.50854663
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.725 0.925 0.057 1.706
2 0.724 0.926 0.061 1.710
3 0.725 0.925 0.057 1.706
4 0.723 0.932 0.062 1.718
5 0.704 0.922 0.164 1.791
6 0.710 0.928 0.152 1.789
7 0.726 0.940 0.059 1.725
8 0.706 0.915 0.149 1.770
9 0.726 0.939 0.059 1.724
10 0.706 0.917 0.149 1.772
11 0.627 0.936 0.461 2.025
12 0.725 0.926 0.057 1.708
13 0.723 0.931 0.062 1.716
14 0.725 0.924 0.057 1.706
15 0.724 0.922 0.060 1.706
16 0.712 0.926 0.153 1.790
17 0.705 0.915 0.166 1.786
18 0.726 0.919 0.056 1.700
19 0.706 0.917 0.149 1.773
20 0.727 0.920 0.056 1.702
21 0.706 0.915 0.149 1.770
22 0.725 0.925 0.057 1.706
23 0.723 0.927 0.061 1.711
24 0.725 0.925 0.057 1.706
25 0.723 0.932 0.062 1.718
26 0.704 0.917 0.166 1.787
27 0.710 0.923 0.151 1.785
28 0.726 0.940 0.059 1.726
29 0.706 0.915 0.149 1.770
30 0.726 0.937 0.059 1.722
31 0.706 0.916 0.149 1.771
32 0.725 0.926 0.057 1.708
33 0.723 0.930 0.062 1.716
34 0.725 0.925 0.057 1.708
35 0.723 0.924 0.061 1.708
36 0.712 0.923 0.153 1.788
37 0.704 0.914 0.172 1.790
38 0.725 0.921 0.056 1.702
39 0.706 0.917 0.149 1.773
40 0.725 0.919 0.055 1.699
41 0.706 0.915 0.149 1.771
42 0.628 0.949 0.478 2.056
43 1.237 2.962 0.005 4.204
44 1.247 2.934 0.009 4.191
45 1.247 2.932 0.009 4.188
46 1.247 2.932 0.009 4.188
47 1.247 2.935 0.009 4.192
48 1.237 2.931 0.008 4.175
49 1.247 2.932 0.009 4.188
50 1.247 2.933 0.009 4.189
51 1.244 2.940 0.010 4.194
52 1.247 2.936 0.009 4.191
53 1.247 2.932 0.009 4.189
54 1.247 2.932 0.009 4.188
55 1.248 2.933 0.009 4.190
56 1.235 2.971 0.005 4.211
57 1.247 2.932 0.009 4.188
58 1.247 2.933 0.009 4.189
59 0.137 0.006 0.000 0.143
60 0.139 0.006 0.000 0.145
61 0.139 0.006 0.000 0.145
62 0.136 0.006 0.000 0.142
63 0.133 0.005 0.000 0.138
64 0.139 0.006 0.000 0.145
65 0.139 0.006 0.000 0.145
66 0.145 0.006 0.000 0.151
67 0.136 0.006 0.000 0.142
68 0.139 0.006 0.000 0.145
69 0.139 0.006 0.000 0.145
70 0.136 0.006 0.000 0.142
71 0.139 0.006 0.000 0.145
72 0.139 0.006 0.000 0.145
73 0.119 0.004 0.000 0.123
74 0.967 2.236 0.007 3.211
75 1.472 3.752 0.005 5.229
76 1.475 3.733 0.005 5.213
77 1.474 3.750 0.006 5.230
78 1.471 3.766 0.005 5.242
79 1.497 3.568 0.001 5.067
80 1.500 3.571 0.001 5.072
--------------------------------------------------
tot 61.78 110.30 4.99 177.07
total amount of memory used by VASP MPI-rank0 810226. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 9211. 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): 850.114
User time (sec): 848.239
System time (sec): 1.876
Elapsed time (sec): 850.200
Maximum memory used (kb): 1595708.
Average memory used (kb): N/A
Minor page faults: 188675
Major page faults: 0
Voluntary context switches: 9003