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 2024.09.12 20:59:45
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 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 = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.99 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
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 0.919 0.343 0.826- 38 1.71 18 1.76 56 1.77 36 2.14 21 2.34 14 2.61
2 0.853 0.205 0.095- 43 1.76
3 0.214 0.666 0.346-
4 0.690 0.856 0.630-
5 0.002 0.238 0.433- 32 1.29 49 1.33 71 1.52 50 2.13 6 2.29 25 2.29 16 2.33 31 2.62
6 0.252 0.238 0.318- 32 1.50 24 2.29 5 2.29 8 2.33 31 2.60
7 0.002 0.311 0.064- 31 1.86 27 2.34 8 2.34 18 2.37
8 0.252 0.311 0.187- 31 2.07 6 2.33 26 2.34 7 2.34 10 2.37
9 0.002 0.388 0.437- 10 2.34 29 2.34 16 2.37
10 0.252 0.388 0.314- 69 1.55 28 2.34 9 2.34 8 2.37
11 0.299 0.229 0.887- 15 0.86 67 0.89 42 1.54 34 1.65
12 0.457 0.494 0.621-
13 0.654 0.795 0.362- 22 2.32
14 0.831 0.290 0.630- 36 1.02 16 1.59 21 2.08 35 2.50 1 2.61
15 0.252 0.238 0.818- 11 0.86 67 0.88 42 1.02 68 1.68 34 2.29 21 2.31 17 2.33 57 2.46
16 0.002 0.311 0.564- 73 1.37 14 1.59 21 1.60 71 1.65 5 2.33 17 2.34 36 2.34 9 2.37
17 0.252 0.311 0.687- 66 1.33 21 1.34 56 1.86 15 2.33 16 2.34 19 2.37 20 2.41
18 0.002 0.388 0.937- 1 1.76 56 2.01 38 2.34 19 2.34 7 2.37
19 0.252 0.388 0.814- 72 0.74 56 1.17 18 2.34 37 2.34 17 2.37
20 0.426 0.249 0.571- 24 1.63 17 2.41
21 0.088 0.292 0.691- 17 1.34 66 1.37 16 1.60 56 2.04 14 2.08 15 2.31 1 2.34 36 2.62
22 0.744 0.717 0.274- 40 1.49 13 2.32
23 0.226 0.529 0.865-
24 0.502 0.238 0.433- 20 1.63 6 2.29 25 2.29
25 0.752 0.238 0.318- 49 1.43 65 1.58 5 2.29 24 2.29 27 2.33 31 2.53
26 0.502 0.311 0.064- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.752 0.311 0.187- 31 1.97 25 2.33 26 2.34 7 2.34 29 2.37
28 0.502 0.388 0.437- 10 2.34 29 2.34
29 0.752 0.388 0.314- 9 2.34 28 2.34 27 2.37
30 0.902 0.873 0.216- 48 1.33 39 2.61
31 0.995 0.294 0.230- 49 1.57 7 1.86 27 1.97 8 2.07 25 2.53 32 2.59 6 2.60 5 2.62
32 0.085 0.210 0.352- 5 1.29 6 1.50 49 1.59 31 2.59
33 0.001 0.117 0.526- 58 0.77 70 1.24 50 1.43 57 2.52
34 0.502 0.238 0.933- 11 1.65 15 2.29 35 2.29 26 2.33
35 0.752 0.238 0.818- 34 2.29 36 2.33 14 2.50
36 0.752 0.311 0.687- 14 1.02 1 2.14 35 2.33 16 2.34 38 2.37 21 2.62
37 0.502 0.388 0.937- 19 2.34 38 2.34 26 2.37
38 0.752 0.388 0.814- 52 1.70 1 1.71 37 2.34 18 2.34 36 2.37
39 0.815 0.805 0.047- 30 2.61
40 0.733 0.685 0.391- 22 1.49
41 0.778 0.094 0.880- 53 1.20
42 0.218 0.205 0.770- 15 1.02 68 1.11 11 1.54 57 1.57
43 0.022 0.164 0.045- 2 1.76
44 0.832 0.557 0.192-
45 0.753 0.636 0.926-
46 0.399 0.897 0.472-
47 0.936 0.485 0.800- 52 1.26
48 0.026 0.838 0.233- 30 1.33
49 0.932 0.252 0.325- 5 1.33 25 1.43 31 1.57 32 1.59
50 0.011 0.172 0.555- 70 0.82 58 0.93 33 1.43 57 1.68 5 2.13
51 0.620 0.041 0.545-
52 0.892 0.438 0.783- 47 1.26 38 1.70
53 0.765 0.121 0.790- 41 1.20
54 0.693 0.046 0.055-
55 0.218 0.902 0.725-
56 0.144 0.356 0.800- 72 1.03 19 1.17 1 1.77 17 1.86 18 2.01 21 2.04
57 0.193 0.182 0.636- 42 1.57 50 1.68 58 2.32 15 2.46 33 2.52
58 0.950 0.140 0.554- 70 0.59 33 0.77 50 0.93 57 2.32
59 0.409 0.581 0.133-
60 0.221 0.554 0.346-
61 0.756 0.305 0.383-
62 0.044 0.487 0.067-
63 0.672 0.811 0.845-
64 0.547 0.545 0.360-
65 0.854 0.189 0.372- 25 1.58
66 0.224 0.261 0.651- 17 1.33 21 1.37
67 0.255 0.262 0.877- 15 0.88 11 0.89
68 0.168 0.178 0.842- 42 1.11 15 1.68
69 0.077 0.392 0.242- 10 1.55
70 0.960 0.152 0.601- 58 0.59 50 0.82 33 1.24
71 0.879 0.284 0.456- 5 1.52 16 1.65
72 0.275 0.359 0.817- 19 0.74 56 1.03
73 0.163 0.324 0.520- 16 1.37
74 0.142 0.376 0.112-
75 0.823 0.059 0.467-
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
LATTYP: Found a simple orthorhombic cell.
ALAT = 7.6631000000
B/A-ratio = 1.4142135689
C/A-ratio = 3.3049549138
Lattice vectors:
A1 = ( -7.6631000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 0.0000000000, 10.8372600000)
A3 = ( 0.0000000000, 25.3262000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Analysis of constrained symmetry for selective dynamics:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The constrained configuration has the point symmetry C_1 .
Analysis of structural, dynamic, and magnetic symmetry:
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The overall configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2103.2651
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
position of ions in fractional coordinates (direct lattice)
0.919137450 0.343319440 0.825931310
0.852556370 0.205043990 0.095321540
0.214098010 0.665737150 0.345782730
0.690247080 0.855562240 0.630241340
0.001702570 0.238102940 0.433051060
0.251702570 0.238102940 0.318065660
0.001702570 0.311020300 0.063668200
0.251702570 0.311020300 0.187448520
0.001702570 0.387524430 0.437280650
0.251702570 0.387524430 0.313836070
0.298915270 0.229484050 0.887002700
0.457175030 0.494339390 0.621220860
0.654291240 0.795453110 0.362443650
0.830586780 0.290154320 0.629814230
0.251702570 0.238102940 0.818065660
0.001702570 0.311020300 0.563668200
0.251702570 0.311020300 0.687448520
0.001702570 0.387524430 0.937280650
0.251702570 0.387524430 0.813836070
0.425567170 0.249049430 0.571263920
0.088322030 0.292382600 0.690846710
0.744001020 0.716541410 0.274344300
0.226448850 0.529215990 0.865192430
0.501702570 0.238102940 0.433051060
0.751702570 0.238102940 0.318065660
0.501702570 0.311020300 0.063668200
0.751702570 0.311020300 0.187448520
0.501702570 0.387524430 0.437280650
0.751702570 0.387524430 0.313836070
0.902338620 0.873434990 0.215688180
0.995091300 0.294133740 0.230354850
0.084926050 0.210483150 0.351524860
0.000798090 0.117156540 0.525629600
0.501702570 0.238102940 0.933051060
0.751702570 0.238102940 0.818065660
0.751702570 0.311020300 0.687448520
0.501702570 0.387524430 0.937280650
0.751702570 0.387524430 0.813836070
0.815470340 0.804788920 0.047072390
0.733385580 0.685385500 0.390958440
0.777793120 0.093564030 0.880275180
0.217615980 0.205196680 0.770010690
0.022434150 0.163502610 0.044522580
0.832455310 0.556680910 0.192114900
0.753181960 0.635725500 0.925869930
0.399181630 0.897107660 0.471527690
0.936323560 0.485072360 0.799504120
0.026103060 0.837610330 0.233308590
0.932413460 0.251503630 0.325370340
0.010676180 0.172186530 0.554517670
0.620291930 0.041416810 0.544847400
0.891786430 0.437871510 0.783110490
0.764723500 0.120918050 0.790099890
0.692942200 0.046271380 0.055069220
0.218122410 0.902079960 0.725331570
0.143941810 0.355524150 0.800233380
0.193322010 0.182351050 0.636282740
0.949982260 0.140479320 0.554161670
0.408884380 0.580976530 0.133215950
0.221429620 0.553586220 0.346380310
0.755841980 0.305453710 0.382830520
0.043846950 0.486958430 0.067203030
0.672005480 0.810940150 0.845399540
0.547062530 0.545484980 0.360328170
0.853749570 0.189171320 0.371640560
0.224329050 0.261342910 0.651221390
0.255065800 0.261832940 0.877011560
0.167617630 0.177690380 0.841508490
0.077428640 0.391516470 0.241883780
0.959507230 0.151830130 0.601338610
0.879048960 0.284289780 0.455724490
0.275169570 0.359094460 0.816797900
0.163060680 0.324479200 0.520466890
0.141951400 0.375834770 0.112275800
0.822730680 0.059014360 0.467389470
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 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
0.043498497 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
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 225
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 15 4 16
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; 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
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 35.45 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 294.0000 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 = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.849622 1.605553 9.821477 0.721858
Thomas-Fermi vector in A = 1.965472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 78
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 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.91913745 0.34331944 0.82593131
0.85255637 0.20504399 0.09532154
0.21409801 0.66573715 0.34578273
0.69024708 0.85556224 0.63024134
0.00170257 0.23810294 0.43305106
0.25170257 0.23810294 0.31806566
0.00170257 0.31102030 0.06366820
0.25170257 0.31102030 0.18744852
0.00170257 0.38752443 0.43728065
0.25170257 0.38752443 0.31383607
0.29891527 0.22948405 0.88700270
0.45717503 0.49433939 0.62122086
0.65429124 0.79545311 0.36244365
0.83058678 0.29015432 0.62981423
0.25170257 0.23810294 0.81806566
0.00170257 0.31102030 0.56366820
0.25170257 0.31102030 0.68744852
0.00170257 0.38752443 0.93728065
0.25170257 0.38752443 0.81383607
0.42556717 0.24904943 0.57126392
0.08832203 0.29238260 0.69084671
0.74400102 0.71654141 0.27434430
0.22644885 0.52921599 0.86519243
0.50170257 0.23810294 0.43305106
0.75170257 0.23810294 0.31806566
0.50170257 0.31102030 0.06366820
0.75170257 0.31102030 0.18744852
0.50170257 0.38752443 0.43728065
0.75170257 0.38752443 0.31383607
0.90233862 0.87343499 0.21568818
0.99509130 0.29413374 0.23035485
0.08492605 0.21048315 0.35152486
0.00079809 0.11715654 0.52562960
0.50170257 0.23810294 0.93305106
0.75170257 0.23810294 0.81806566
0.75170257 0.31102030 0.68744852
0.50170257 0.38752443 0.93728065
0.75170257 0.38752443 0.81383607
0.81547034 0.80478892 0.04707239
0.73338558 0.68538550 0.39095844
0.77779312 0.09356403 0.88027518
0.21761598 0.20519668 0.77001069
0.02243415 0.16350261 0.04452258
0.83245531 0.55668091 0.19211490
0.75318196 0.63572550 0.92586993
0.39918163 0.89710766 0.47152769
0.93632356 0.48507236 0.79950412
0.02610306 0.83761033 0.23330859
0.93241346 0.25150363 0.32537034
0.01067618 0.17218653 0.55451767
0.62029193 0.04141681 0.54484740
0.89178643 0.43787151 0.78311049
0.76472350 0.12091805 0.79009989
0.69294220 0.04627138 0.05506922
0.21812241 0.90207996 0.72533157
0.14394181 0.35552415 0.80023338
0.19332201 0.18235105 0.63628274
0.94998226 0.14047932 0.55416167
0.40888438 0.58097653 0.13321595
0.22142962 0.55358622 0.34638031
0.75584198 0.30545371 0.38283052
0.04384695 0.48695843 0.06720303
0.67200548 0.81094015 0.84539954
0.54706253 0.54548498 0.36032817
0.85374957 0.18917132 0.37164056
0.22432905 0.26134291 0.65122139
0.25506580 0.26183294 0.87701156
0.16761763 0.17769038 0.84150849
0.07742864 0.39151647 0.24188378
0.95950723 0.15183013 0.60133861
0.87904896 0.28428978 0.45572449
0.27516957 0.35909446 0.81679790
0.16306068 0.32447920 0.52046689
0.14195140 0.37583477 0.11227580
0.82273068 0.05901436 0.46738947
position of ions in cartesian coordinates (Angst):
7.04344219 8.69497680 8.95083235
6.53322472 5.19298510 1.03302431
1.64065446 16.86059221 3.74733735
5.28943240 21.66814040 6.83008926
0.01304696 6.03024268 4.69308693
1.92882196 6.03024268 3.44696025
0.01304696 7.87696232 0.68998884
1.92882196 7.87696232 2.03142835
0.01304696 9.81452122 4.73892410
1.92882196 9.81452122 3.40112309
2.29061761 5.81195895 9.61267888
3.50337797 12.51973826 6.73233198
5.01389920 20.14580455 3.92789607
6.36486955 7.34850634 6.82546056
1.92882196 6.03024268 8.86559025
0.01304696 7.87696232 6.10861884
1.92882196 7.87696232 7.45005835
0.01304696 9.81452122 10.15755410
1.92882196 9.81452122 8.81975309
3.26116378 6.30747567 6.19093563
0.67682055 7.40494020 7.48688542
5.70135422 18.14727106 2.97314051
1.73530018 13.40303001 9.37631531
3.84459696 6.03024268 4.69308693
5.76037196 6.03024268 3.44696025
3.84459696 7.87696232 0.68998884
5.76037196 7.87696232 2.03142835
3.84459696 9.81452122 4.73892410
5.76037196 9.81452122 3.40112309
6.91471108 22.12078924 2.33746889
7.62548414 7.44928993 2.49641540
0.65079681 5.33073835 3.80956630
0.00611584 2.96712996 5.69638464
3.84459696 6.03024268 10.11171693
5.76037196 6.03024268 8.86559025
5.76037196 7.87696232 7.45005835
3.84459696 9.81452122 10.15755410
5.76037196 9.81452122 8.81975309
6.24903076 20.38224515 0.51013573
5.62000704 17.35821025 4.23691826
5.96030646 2.36962134 9.53977100
1.66761302 5.19685216 8.34480605
0.17191513 4.14089980 0.48250278
6.37918829 14.09861206 2.08199912
5.77170868 16.10051116 10.03389316
3.05896875 22.72032802 5.11006817
7.17514107 12.28503960 8.66443402
0.20003036 21.21348674 2.52842585
7.14517759 6.36963123 3.52612297
0.08181263 4.36083050 6.00945216
4.75335909 1.04893041 5.90465293
6.83384859 11.08962144 8.48677199
5.86015265 3.06239472 8.56251793
5.31008537 1.17187822 0.59679946
1.67149384 22.84625748 7.86060681
1.10304048 9.00407573 8.67233720
1.48144589 4.61825916 6.89556149
7.27980906 3.55780735 6.00559410
3.13332189 14.71392779 1.44369589
1.69683732 14.02023532 3.75381348
5.79209268 7.73598175 4.14883388
0.33600356 12.33280659 0.72829671
5.14964519 20.53803243 9.16181462
4.19219487 13.81506170 3.90497006
6.54236833 4.79099068 4.02756538
1.71905594 6.61882281 7.05745552
1.95459473 6.63123341 9.50440230
1.28447066 4.50022210 9.11964630
0.59334341 9.91562442 2.62135741
7.35279985 3.84528024 6.51686286
6.73624009 7.19997983 4.93880479
2.10865193 9.09449811 8.85185121
1.24955030 8.21782512 5.64043501
1.08778777 9.51846655 1.21676204
6.30466747 1.49460948 5.06522121
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 38281
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 38169
k-point 3 : 0.0000 0.0000 0.5000 plane waves: 38176
k-point 4 : 0.3333 0.0000 0.5000 plane waves: 38178
maximum and minimum number of plane-waves per node : 38281 38169
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 530055. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7048. kBytes
fftplans : 26165. kBytes
grid : 93566. kBytes
one-center: 460. kBytes
wavefun : 372816. 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 294.0000000 magnetization 75.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1390
Maximum index for augmentation-charges 1516 (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 : 3744
total energy-change (2. order) : 0.2557695E+04 (-0.1013711E+05)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -29898.85886181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.16959405
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.01577891
eigenvalues EBANDS = -814.77903065
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2557.69533926 eV
energy without entropy = 2557.71111817 energy(sigma->0) = 2557.70059889
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4959
total energy-change (2. order) :-0.1949047E+04 (-0.1831783E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -29898.85886181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.16959405
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.00528393
eigenvalues EBANDS = -2763.83647613
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 608.64838876 eV
energy without entropy = 608.65367269 energy(sigma->0) = 608.65015007
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4860
total energy-change (2. order) :-0.3202983E+03 (-0.3061272E+03)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -29898.85886181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.16959405
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.01240378
eigenvalues EBANDS = -3084.12765528
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 288.35008977 eV
energy without entropy = 288.36249354 energy(sigma->0) = 288.35422436
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 5004
total energy-change (2. order) :-0.1610017E+02 (-0.1577239E+02)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -29898.85886181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.16959405
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.02909284
eigenvalues EBANDS = -3100.21113634
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 272.24991963 eV
energy without entropy = 272.27901247 energy(sigma->0) = 272.25961725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5346
total energy-change (2. order) :-0.5359619E+00 (-0.5337736E+00)
number of electron 294.0000058 magnetization 69.5482882
augmentation part -3.4312587 magnetization 53.6104138
Broyden mixing:
rms(total) = 0.58549E+02 rms(broyden)= 0.58548E+02
rms(prec ) = 0.58631E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -29898.85886181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.16959405
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = -0.02918848
eigenvalues EBANDS = -3100.74700258
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 271.71395776 eV
energy without entropy = 271.74314624 energy(sigma->0) = 271.72368725
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4383
total energy-change (2. order) : 0.4977840E+02 (-0.5512066E+02)
number of electron 293.9999856 magnetization 63.3726309
augmentation part -10.4236918 magnetization 43.0646700
Broyden mixing:
rms(total) = 0.24270E+02 rms(broyden)= 0.24268E+02
rms(prec ) = 0.24921E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2849
1.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30738.90604519
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 290.92647769
PAW double counting = 228929.40615624 -228268.38138639
entropy T*S EENTRO = -0.02981167
eigenvalues EBANDS = -2295.21064630
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.49235452 eV
energy without entropy = 321.52216618 energy(sigma->0) = 321.50229174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 5202
total energy-change (2. order) :-0.6159133E+03 (-0.2862217E+03)
number of electron 294.0000128 magnetization 59.0898032
augmentation part -0.4603574 magnetization 34.9990489
Broyden mixing:
rms(total) = 0.29906E+02 rms(broyden)= 0.29903E+02
rms(prec ) = 0.32164E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2208
2.0046 0.4369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30052.04361254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.33144682
PAW double counting = 480154.03357309 -479496.12163794
entropy T*S EENTRO = -0.01988827
eigenvalues EBANDS = -3577.28843047
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -294.42093917 eV
energy without entropy = -294.40105090 energy(sigma->0) = -294.41430974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5319
total energy-change (2. order) : 0.3880810E+03 (-0.1847217E+03)
number of electron 294.0000124 magnetization 57.8795100
augmentation part -1.3741255 magnetization 41.2963997
Broyden mixing:
rms(total) = 0.13556E+02 rms(broyden)= 0.13553E+02
rms(prec ) = 0.14695E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9027
1.8456 0.4312 0.4312
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30280.33943368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.92646775
PAW double counting = 755743.34585779 -755090.09864177
entropy T*S EENTRO = 0.01559359
eigenvalues EBANDS = -2959.87738699
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 93.66006683 eV
energy without entropy = 93.64447324 energy(sigma->0) = 93.65486896
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) : 0.1991753E+03 (-0.6476128E+02)
number of electron 294.0000037 magnetization 56.7979296
augmentation part -0.7540795 magnetization 40.6940147
Broyden mixing:
rms(total) = 0.72311E+01 rms(broyden)= 0.72286E+01
rms(prec ) = 0.79444E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7748
1.9050 0.4247 0.3848 0.3848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30266.37253073
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 274.36342647
PAW double counting = 714213.53770176 -713561.07541300
entropy T*S EENTRO = -0.03692087
eigenvalues EBANDS = -2771.26846270
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 292.83541107 eV
energy without entropy = 292.87233194 energy(sigma->0) = 292.84771802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) : 0.6084033E+02 (-0.1755591E+02)
number of electron 294.0000056 magnetization 54.8225097
augmentation part -2.3289502 magnetization 36.9169074
Broyden mixing:
rms(total) = 0.58550E+01 rms(broyden)= 0.58539E+01
rms(prec ) = 0.63408E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7511
1.9171 0.5723 0.5723 0.3470 0.3470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30399.53332791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.11141631
PAW double counting = 705633.37140366 -704982.33638139
entropy T*S EENTRO = -0.03608794
eigenvalues EBANDS = -2579.58889187
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 353.67574100 eV
energy without entropy = 353.71182894 energy(sigma->0) = 353.68777032
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4194
total energy-change (2. order) : 0.5843515E+02 (-0.6164868E+01)
number of electron 294.0000025 magnetization 53.0519395
augmentation part -2.5108546 magnetization 34.5837826
Broyden mixing:
rms(total) = 0.42156E+01 rms(broyden)= 0.42128E+01
rms(prec ) = 0.48340E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7789
1.8983 0.7939 0.7939 0.4302 0.4302 0.3268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30534.79044300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.99028516
PAW double counting = 718510.53360750 -717860.94964408
entropy T*S EENTRO = -0.02672627
eigenvalues EBANDS = -2390.33379973
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 412.11088973 eV
energy without entropy = 412.13761600 energy(sigma->0) = 412.11979848
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4347
total energy-change (2. order) : 0.3586924E+02 (-0.4702646E+01)
number of electron 294.0000014 magnetization 51.9432629
augmentation part -4.9163828 magnetization 30.9977020
Broyden mixing:
rms(total) = 0.40809E+01 rms(broyden)= 0.40769E+01
rms(prec ) = 0.44381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7064
1.9446 0.8115 0.8115 0.3967 0.3967 0.3899 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30595.54246812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 287.40232954
PAW double counting = 722907.37355484 -722258.54816445
entropy T*S EENTRO = -0.00103587
eigenvalues EBANDS = -2296.39169906
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 447.98012703 eV
energy without entropy = 447.98116289 energy(sigma->0) = 447.98047232
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4131
total energy-change (2. order) :-0.1659277E+01 (-0.9162320E+01)
number of electron 293.9999988 magnetization 51.1296378
augmentation part -6.8998338 magnetization 25.2670756
Broyden mixing:
rms(total) = 0.46952E+01 rms(broyden)= 0.46917E+01
rms(prec ) = 0.51488E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6527
1.9954 0.7818 0.7818 0.5086 0.3691 0.3691 0.2080 0.2080
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30634.33690715
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.27751001
PAW double counting = 738932.33512036 -738283.39601524
entropy T*S EENTRO = -0.07345143
eigenvalues EBANDS = -2256.17301689
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 446.32084979 eV
energy without entropy = 446.39430123 energy(sigma->0) = 446.34533360
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4257
total energy-change (2. order) :-0.1294310E+02 (-0.4580248E+01)
number of electron 294.0000003 magnetization 49.9689454
augmentation part -4.4404720 magnetization 26.0030982
Broyden mixing:
rms(total) = 0.36011E+01 rms(broyden)= 0.35987E+01
rms(prec ) = 0.42465E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6296
1.9999 0.8180 0.8180 0.5635 0.3940 0.3940 0.2374 0.2210 0.2210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30704.86327136
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.06642791
PAW double counting = 753286.86497984 -752637.61463816
entropy T*S EENTRO = -0.00764124
eigenvalues EBANDS = -2190.75571671
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 433.37775043 eV
energy without entropy = 433.38539166 energy(sigma->0) = 433.38029751
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.5797330E+01 (-0.3867901E+01)
number of electron 293.9999884 magnetization 49.1387423
augmentation part -5.9922616 magnetization 27.3991177
Broyden mixing:
rms(total) = 0.46576E+01 rms(broyden)= 0.46530E+01
rms(prec ) = 0.53979E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6283
2.0748 0.8775 0.8775 0.6735 0.4575 0.4575 0.2863 0.2280 0.2280 0.1221
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30601.28528573
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.63281069
PAW double counting = 757822.56683054 -757172.87086364
entropy T*S EENTRO = 0.00378427
eigenvalues EBANDS = -2294.15446550
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.58042075 eV
energy without entropy = 427.57663649 energy(sigma->0) = 427.57915933
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) :-0.2597212E+00 (-0.4390248E+01)
number of electron 294.0000015 magnetization 47.1996625
augmentation part -5.2443100 magnetization 24.8998208
Broyden mixing:
rms(total) = 0.39191E+01 rms(broyden)= 0.39143E+01
rms(prec ) = 0.43725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6259
2.1104 0.9644 0.9644 0.8839 0.4717 0.4717 0.2860 0.2860 0.1766 0.1766
0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30624.95205861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.15269185
PAW double counting = 761260.31744726 -760610.43194216
entropy T*S EENTRO = 0.03295379
eigenvalues EBANDS = -2269.48600271
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.32069955 eV
energy without entropy = 427.28774576 energy(sigma->0) = 427.30971496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4077
total energy-change (2. order) :-0.1996408E+01 (-0.9264005E+00)
number of electron 294.0000044 magnetization 46.2238471
augmentation part -5.3719698 magnetization 21.3846689
Broyden mixing:
rms(total) = 0.32348E+01 rms(broyden)= 0.32308E+01
rms(prec ) = 0.34468E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6029
2.1184 0.9757 0.9757 1.0012 0.4771 0.4771 0.3162 0.3162 0.1840 0.1840
0.1049 0.1049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30590.11920138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 264.07978201
PAW double counting = 762700.73052920 -762050.28824072
entropy T*S EENTRO = 0.03832722
eigenvalues EBANDS = -2302.80451513
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 425.32429133 eV
energy without entropy = 425.28596411 energy(sigma->0) = 425.31151559
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) :-0.5470499E+01 (-0.7995926E+00)
number of electron 293.9999953 magnetization 45.0365292
augmentation part -5.4005434 magnetization 22.7959279
Broyden mixing:
rms(total) = 0.28974E+01 rms(broyden)= 0.28926E+01
rms(prec ) = 0.31560E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5993
2.1357 1.2198 0.9733 0.9733 0.4872 0.4872 0.3540 0.3540 0.2259 0.2259
0.1193 0.1193 0.1158
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30588.00110036
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.97996190
PAW double counting = 763694.61856165 -763043.94683905
entropy T*S EENTRO = -0.07809395
eigenvalues EBANDS = -2305.40630793
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 419.85379241 eV
energy without entropy = 419.93188635 energy(sigma->0) = 419.87982372
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) :-0.6275902E+01 (-0.2531944E+01)
number of electron 293.9999969 magnetization 44.6085485
augmentation part -5.4424419 magnetization 20.5532161
Broyden mixing:
rms(total) = 0.29236E+01 rms(broyden)= 0.29204E+01
rms(prec ) = 0.31438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5701
2.1195 1.2853 0.9644 0.9644 0.4990 0.4990 0.3389 0.3389 0.2559 0.2559
0.1367 0.1367 0.1105 0.0768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30584.07534646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.11601270
PAW double counting = 766055.21789093 -765404.32056484
entropy T*S EENTRO = 0.05709630
eigenvalues EBANDS = -2313.10480825
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 413.57789054 eV
energy without entropy = 413.52079423 energy(sigma->0) = 413.55885844
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4419
total energy-change (2. order) :-0.6209959E-01 (-0.3404295E+00)
number of electron 294.0000009 magnetization 43.7490737
augmentation part -5.2823731 magnetization 19.4222214
Broyden mixing:
rms(total) = 0.23664E+01 rms(broyden)= 0.23629E+01
rms(prec ) = 0.25491E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5699
2.1502 1.2969 0.9657 0.9657 0.5262 0.5262 0.4448 0.4448 0.2678 0.2678
0.1897 0.1897 0.1046 0.1042 0.1042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30581.20760086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.12369994
PAW double counting = 767136.37522740 -766485.43303005
entropy T*S EENTRO = 0.00280161
eigenvalues EBANDS = -2315.03291725
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 413.51579094 eV
energy without entropy = 413.51298933 energy(sigma->0) = 413.51485707
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) :-0.1635329E+01 (-0.2362210E+00)
number of electron 293.9999986 magnetization 43.4323848
augmentation part -5.4917096 magnetization 18.1847232
Broyden mixing:
rms(total) = 0.21303E+01 rms(broyden)= 0.21287E+01
rms(prec ) = 0.22764E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5511
2.1388 1.3420 0.9646 0.9646 0.4797 0.4797 0.5191 0.5191 0.2926 0.2926
0.1939 0.1939 0.1300 0.1058 0.1058 0.0956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30590.70991575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.24685488
PAW double counting = 769559.96497194 -768909.06425897
entropy T*S EENTRO = -0.02315720
eigenvalues EBANDS = -2305.22164278
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.88046226 eV
energy without entropy = 411.90361946 energy(sigma->0) = 411.88818133
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4068
total energy-change (2. order) :-0.2217053E+01 (-0.3022902E+00)
number of electron 293.9999970 magnetization 43.3413615
augmentation part -6.0830253 magnetization 15.8184983
Broyden mixing:
rms(total) = 0.25496E+01 rms(broyden)= 0.25478E+01
rms(prec ) = 0.27496E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5380
2.1117 1.4437 0.9630 0.9630 0.5166 0.5166 0.4106 0.4106 0.2852 0.2852
0.2778 0.2396 0.2396 0.1717 0.1051 0.1051 0.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30583.64662595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.07058516
PAW double counting = 769420.71491557 -768769.79299560
entropy T*S EENTRO = -0.07637835
eigenvalues EBANDS = -2313.29370163
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 409.66340935 eV
energy without entropy = 409.73978770 energy(sigma->0) = 409.68886880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4275
total energy-change (2. order) :-0.1671243E+01 (-0.2393278E+00)
number of electron 293.9999965 magnetization 43.2836150
augmentation part -5.6863099 magnetization 17.5641010
Broyden mixing:
rms(total) = 0.24098E+01 rms(broyden)= 0.24069E+01
rms(prec ) = 0.25856E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5323
2.1426 1.4577 0.9380 0.9380 0.5792 0.4388 0.4388 0.4644 0.3817 0.3817
0.2528 0.2528 0.2241 0.2241 0.1551 0.1055 0.1055 0.1002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30581.95793911
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.88543772
PAW double counting = 769164.13582036 -768513.18899718
entropy T*S EENTRO = 0.01570499
eigenvalues EBANDS = -2315.58547041
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.99216652 eV
energy without entropy = 407.97646153 energy(sigma->0) = 407.98693152
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.4073456E+00 (-0.2439880E-01)
number of electron 293.9999966 magnetization 43.2694355
augmentation part -5.6898961 magnetization 17.3321474
Broyden mixing:
rms(total) = 0.23668E+01 rms(broyden)= 0.23663E+01
rms(prec ) = 0.25354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5119
2.1444 1.4579 0.9378 0.9378 0.4570 0.4570 0.5757 0.4705 0.3904 0.3904
0.2574 0.2195 0.2195 0.2091 0.1450 0.1450 0.1054 0.1054 0.1014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30584.82188832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.19424077
PAW double counting = 769127.05789004 -768476.11095234
entropy T*S EENTRO = 0.03836730
eigenvalues EBANDS = -2312.64575545
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 408.39951214 eV
energy without entropy = 408.36114484 energy(sigma->0) = 408.38672304
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) : 0.1287181E+00 (-0.6978950E-02)
number of electron 293.9999968 magnetization 43.2786998
augmentation part -5.7029223 magnetization 17.2789421
Broyden mixing:
rms(total) = 0.23187E+01 rms(broyden)= 0.23187E+01
rms(prec ) = 0.24813E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5343
2.1468 1.4744 0.9201 0.9201 0.5590 0.5590 0.4472 0.5377 0.5377 0.4081
0.4081 0.2709 0.2633 0.2633 0.2477 0.2477 0.1638 0.1055 0.1055 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30585.41238858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.26525571
PAW double counting = 769217.62762449 -768566.68581662
entropy T*S EENTRO = 0.03767679
eigenvalues EBANDS = -2311.99173174
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 408.52823021 eV
energy without entropy = 408.49055341 energy(sigma->0) = 408.51567128
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) : 0.2287558E+00 (-0.1682938E-02)
number of electron 293.9999970 magnetization 43.0791955
augmentation part -5.7435970 magnetization 16.9357891
Broyden mixing:
rms(total) = 0.23477E+01 rms(broyden)= 0.23477E+01
rms(prec ) = 0.25114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5540
2.0926 1.5442 0.9031 0.9031 0.6130 0.6130 0.5796 0.5796 0.5867 0.5867
0.4019 0.4019 0.2828 0.2643 0.2643 0.2709 0.2709 0.1633 0.1055 0.1055
0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30585.20245405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 251.46955634
PAW double counting = 769102.16672778 -768451.23232566
entropy T*S EENTRO = 0.04035904
eigenvalues EBANDS = -2312.17248758
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 408.75698602 eV
energy without entropy = 408.71662698 energy(sigma->0) = 408.74353300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.1512786E+01 (-0.5252236E-01)
number of electron 293.9999974 magnetization 41.6570738
augmentation part -5.8136372 magnetization 16.0589612
Broyden mixing:
rms(total) = 0.22080E+01 rms(broyden)= 0.22079E+01
rms(prec ) = 0.23895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5902
2.1842 1.4522 0.8036 0.8036 0.9175 0.9175 0.8358 0.8358 0.5938 0.5938
0.4374 0.4374 0.3364 0.2722 0.2722 0.2906 0.2626 0.2626 0.1633 0.1055
0.1055 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30577.62165941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.74264245
PAW double counting = 768787.06039706 -768136.12544559
entropy T*S EENTRO = 0.04356320
eigenvalues EBANDS = -2320.54290825
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.24419961 eV
energy without entropy = 407.20063641 energy(sigma->0) = 407.22967854
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.4763230E+01 (-0.4341378E+00)
number of electron 293.9999968 magnetization 41.0923382
augmentation part -6.4834893 magnetization 14.1515922
Broyden mixing:
rms(total) = 0.23697E+01 rms(broyden)= 0.23650E+01
rms(prec ) = 0.25770E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5820
2.1892 1.5697 1.0341 1.0341 0.7770 0.7770 0.8441 0.8441 0.5447 0.5447
0.4404 0.4404 0.2729 0.2729 0.2803 0.2803 0.2853 0.2853 0.1948 0.1631
0.1054 0.1054 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30589.35375305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 247.87397183
PAW double counting = 770418.61575435 -769767.57581083
entropy T*S EENTRO = -0.14053149
eigenvalues EBANDS = -2310.62627164
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 402.48096930 eV
energy without entropy = 402.62150080 energy(sigma->0) = 402.52781313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4122
total energy-change (2. order) :-0.1797110E+01 (-0.3293201E+00)
number of electron 293.9999966 magnetization 41.0933985
augmentation part -6.0201666 magnetization 14.8030860
Broyden mixing:
rms(total) = 0.19017E+01 rms(broyden)= 0.19002E+01
rms(prec ) = 0.20179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5644
2.1704 1.5950 1.0479 1.0479 0.7735 0.7735 0.8470 0.8470 0.5285 0.5285
0.4446 0.4446 0.3194 0.3194 0.2679 0.2679 0.2582 0.2582 0.2632 0.1632
0.1055 0.1055 0.1006 0.0682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30577.90927994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.85058061
PAW double counting = 771615.47235333 -770964.34796915
entropy T*S EENTRO = -0.13911392
eigenvalues EBANDS = -2322.93032202
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 400.68385904 eV
energy without entropy = 400.82297296 energy(sigma->0) = 400.73023035
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) : 0.8626805E-03 (-0.1179391E-01)
number of electron 293.9999965 magnetization 40.9243394
augmentation part -6.0284918 magnetization 14.5456604
Broyden mixing:
rms(total) = 0.19477E+01 rms(broyden)= 0.19476E+01
rms(prec ) = 0.20652E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5561
2.3383 1.3697 1.0709 1.0709 0.7765 0.7765 0.8534 0.8534 0.5828 0.5828
0.4151 0.4151 0.3029 0.3029 0.2728 0.2764 0.2764 0.2742 0.2742 0.1055
0.1055 0.1006 0.1631 0.1799 0.1621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30578.69985750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.88211944
PAW double counting = 771625.13818355 -770974.01697459
entropy T*S EENTRO = -0.13141774
eigenvalues EBANDS = -2322.17494159
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 400.68472172 eV
energy without entropy = 400.81613946 energy(sigma->0) = 400.72852763
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4077
total energy-change (2. order) :-0.2912453E+00 (-0.6723010E-01)
number of electron 293.9999964 magnetization 40.5297801
augmentation part -5.7044386 magnetization 15.9090194
Broyden mixing:
rms(total) = 0.14633E+01 rms(broyden)= 0.14613E+01
rms(prec ) = 0.15276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5469
2.2800 1.4938 1.1097 1.1097 0.8594 0.8594 0.7673 0.7673 0.5402 0.5402
0.4380 0.4380 0.2514 0.2514 0.2947 0.2947 0.2646 0.2646 0.2677 0.2394
0.2394 0.1632 0.1055 0.1055 0.1006 0.1739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30582.56806725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.49674172
PAW double counting = 775004.26041314 -774353.16227159
entropy T*S EENTRO = -0.13388834
eigenvalues EBANDS = -2318.18706137
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 400.39347644 eV
energy without entropy = 400.52736478 energy(sigma->0) = 400.43810589
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3852
total energy-change (2. order) :-0.1050405E+01 (-0.2162896E+00)
number of electron 293.9999965 magnetization 40.5237847
augmentation part -5.8697960 magnetization 16.9846498
Broyden mixing:
rms(total) = 0.17490E+01 rms(broyden)= 0.17443E+01
rms(prec ) = 0.18865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5266
2.2793 1.4938 1.1082 1.1082 0.7673 0.7673 0.8592 0.8592 0.5420 0.5420
0.4370 0.4370 0.1736 0.2935 0.2935 0.2454 0.2454 0.2649 0.2649 0.2672
0.2386 0.2386 0.1632 0.1055 0.1055 0.1006 0.0173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30581.25293493
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.24579870
PAW double counting = 773677.22492455 -773026.06656586
entropy T*S EENTRO = -0.04296368
eigenvalues EBANDS = -2320.45279738
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.34307154 eV
energy without entropy = 399.38603522 energy(sigma->0) = 399.35739276
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3798
total energy-change (2. order) : 0.2766184E+00 (-0.1508566E-01)
number of electron 293.9999960 magnetization 40.4985329
augmentation part -5.8404826 magnetization 16.9350005
Broyden mixing:
rms(total) = 0.17389E+01 rms(broyden)= 0.17384E+01
rms(prec ) = 0.18685E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5274
2.2813 1.4846 1.1123 1.1123 0.7607 0.7607 0.8574 0.8574 0.5266 0.5266
0.4498 0.4498 0.2406 0.2406 0.2770 0.2770 0.2997 0.2997 0.2656 0.2656
0.2846 0.2721 0.2152 0.1632 0.1055 0.1055 0.1006 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30583.28704315
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.44873842
PAW double counting = 773380.31534998 -772729.16540335
entropy T*S EENTRO = -0.03909263
eigenvalues EBANDS = -2318.34046945
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.61968997 eV
energy without entropy = 399.65878260 energy(sigma->0) = 399.63272084
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) :-0.5489226E-01 (-0.6328323E-02)
number of electron 293.9999956 magnetization 40.5030204
augmentation part -5.9044862 magnetization 16.6664583
Broyden mixing:
rms(total) = 0.18004E+01 rms(broyden)= 0.18002E+01
rms(prec ) = 0.19478E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5234
2.2893 1.4570 1.1100 1.1100 0.8533 0.8533 0.7611 0.7611 0.5234 0.5234
0.4543 0.4543 0.3098 0.3098 0.2929 0.2929 0.3031 0.3031 0.2658 0.2658
0.3163 0.2680 0.2356 0.2092 0.1632 0.1055 0.1055 0.1006 0.1798
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30582.52998792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.53770016
PAW double counting = 773321.86306090 -772670.71374906
entropy T*S EENTRO = -0.03912593
eigenvalues EBANDS = -2319.24071058
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.56479771 eV
energy without entropy = 399.60392363 energy(sigma->0) = 399.57783968
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) : 0.2080440E+00 (-0.1180546E-02)
number of electron 293.9999957 magnetization 40.5027853
augmentation part -5.9064336 magnetization 16.6357475
Broyden mixing:
rms(total) = 0.18056E+01 rms(broyden)= 0.18056E+01
rms(prec ) = 0.19539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5089
2.2896 1.4582 1.1079 1.1079 0.8526 0.8526 0.7615 0.7615 0.5287 0.5287
0.4501 0.4501 0.3029 0.3029 0.2937 0.2937 0.3028 0.3028 0.3192 0.2659
0.2659 0.2676 0.2081 0.1632 0.1055 0.1055 0.1006 0.1723 0.1719 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30582.52845197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.68672286
PAW double counting = 773331.75628220 -772680.60962469
entropy T*S EENTRO = -0.03603111
eigenvalues EBANDS = -2319.18366570
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.77284173 eV
energy without entropy = 399.80887284 energy(sigma->0) = 399.78485210
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.2928329E-01 (-0.1837414E-03)
number of electron 293.9999957 magnetization 40.3823466
augmentation part -5.9063746 magnetization 16.5149577
Broyden mixing:
rms(total) = 0.18021E+01 rms(broyden)= 0.18021E+01
rms(prec ) = 0.19495E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5250
2.3029 1.4628 1.1060 1.1060 0.7513 0.7513 0.8550 0.8550 0.4429 0.4429
0.3366 0.5302 0.5302 0.4354 0.4354 0.3433 0.3433 0.3361 0.3361 0.3503
0.2840 0.2840 0.2663 0.2663 0.2657 0.2056 0.1632 0.1055 0.1055 0.1006
0.1764
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30582.58230848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.70374958
PAW double counting = 773329.21489910 -772678.06845284
entropy T*S EENTRO = -0.03488055
eigenvalues EBANDS = -2319.11849193
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.80212502 eV
energy without entropy = 399.83700557 energy(sigma->0) = 399.81375187
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3951
total energy-change (2. order) :-0.4824638E+00 (-0.9089000E-02)
number of electron 293.9999958 magnetization 39.6625016
augmentation part -5.9462949 magnetization 15.6300199
Broyden mixing:
rms(total) = 0.17836E+01 rms(broyden)= 0.17835E+01
rms(prec ) = 0.19467E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5467
2.2527 1.5894 1.0965 1.0965 0.8579 0.8579 0.7032 0.7032 0.7317 0.7317
0.3841 0.4575 0.4575 0.5201 0.5201 0.4534 0.4534 0.3550 0.3550 0.3454
0.3454 0.2841 0.2841 0.2691 0.2691 0.2640 0.2048 0.1632 0.1055 0.1055
0.1006 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30581.03333899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 246.49914912
PAW double counting = 773592.28727886 -772941.12996922
entropy T*S EENTRO = -0.05354311
eigenvalues EBANDS = -2320.93752558
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 399.31966121 eV
energy without entropy = 399.37320432 energy(sigma->0) = 399.33750892
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.1836735E+01 (-0.1435711E+00)
number of electron 293.9999946 magnetization 39.0508270
augmentation part -5.7077018 magnetization 16.7620230
Broyden mixing:
rms(total) = 0.13447E+01 rms(broyden)= 0.13409E+01
rms(prec ) = 0.14187E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5554
2.3197 1.6223 1.1537 1.1537 0.7422 0.7422 0.8842 0.8842 0.7206 0.7206
0.3899 0.4800 0.4800 0.5631 0.5037 0.5037 0.4646 0.3597 0.3597 0.3652
0.3445 0.3445 0.2839 0.2839 0.2689 0.2689 0.2646 0.2049 0.1632 0.1055
0.1055 0.1006 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30583.28164080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.30404294
PAW double counting = 774335.49289804 -773684.26149992
entropy T*S EENTRO = -0.11979030
eigenvalues EBANDS = -2319.33869418
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 397.48292592 eV
energy without entropy = 397.60271622 energy(sigma->0) = 397.52285602
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3834
total energy-change (2. order) :-0.1537944E+01 (-0.7615075E-01)
number of electron 293.9999942 magnetization 39.0366290
augmentation part -5.7658613 magnetization 16.6630575
Broyden mixing:
rms(total) = 0.12609E+01 rms(broyden)= 0.12583E+01
rms(prec ) = 0.13255E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5464
2.3015 1.6146 1.1463 1.1463 0.8936 0.8936 0.7406 0.7406 0.7379 0.7379
0.3891 0.4799 0.4799 0.5509 0.4684 0.4684 0.4566 0.3685 0.3685 0.3599
0.3599 0.3240 0.3240 0.2844 0.2844 0.2685 0.2685 0.2640 0.2047 0.1632
0.1055 0.1055 0.1006 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30583.94813099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 244.47110291
PAW double counting = 775061.12205637 -774409.87305849
entropy T*S EENTRO = -0.03156292
eigenvalues EBANDS = -2319.48303548
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 395.94498155 eV
energy without entropy = 395.97654446 energy(sigma->0) = 395.95550252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3852
total energy-change (2. order) :-0.1770089E+00 (-0.1115741E-01)
number of electron 293.9999944 magnetization 39.0234138
augmentation part -5.7386462 magnetization 16.7714230
Broyden mixing:
rms(total) = 0.12223E+01 rms(broyden)= 0.12220E+01
rms(prec ) = 0.12817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5350
2.2927 1.6237 1.1474 1.1474 0.8924 0.8924 0.7403 0.7403 0.7383 0.7383
0.3889 0.4665 0.4665 0.5531 0.4662 0.4662 0.4646 0.1762 0.3436 0.3436
0.3527 0.3318 0.3318 0.2860 0.2860 0.2826 0.2826 0.2689 0.2689 0.2648
0.2049 0.1632 0.1055 0.1055 0.1006
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30583.88544760
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 244.24001951
PAW double counting = 775136.59526388 -774485.35731670
entropy T*S EENTRO = -0.05549697
eigenvalues EBANDS = -2319.45665958
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 395.76797269 eV
energy without entropy = 395.82346965 energy(sigma->0) = 395.78647168
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4293
total energy-change (2. order) :-0.3136412E-01 (-0.1633338E-02)
number of electron 293.9999945 magnetization 39.0154547
augmentation part -5.7454486 magnetization 16.7120695
Broyden mixing:
rms(total) = 0.12248E+01 rms(broyden)= 0.12248E+01
rms(prec ) = 0.12872E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5338
2.2912 1.6163 1.1476 1.1476 0.8955 0.8955 0.7422 0.7422 0.7429 0.7429
0.3890 0.4893 0.4893 0.5536 0.4208 0.4208 0.4420 0.4420 0.4658 0.3550
0.3550 0.3607 0.3323 0.3323 0.2848 0.2848 0.2693 0.2693 0.2646 0.2048
0.1632 0.1055 0.1055 0.1006 0.1766 0.1761
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30583.79387668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 244.22079095
PAW double counting = 775057.45305027 -774406.21547597
entropy T*S EENTRO = -0.05159526
eigenvalues EBANDS = -2319.56389489
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 395.73660857 eV
energy without entropy = 395.78820382 energy(sigma->0) = 395.75380699
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) : 0.1389645E-01 (-0.1790957E-03)
number of electron 293.9999945 magnetization 38.6275313
augmentation part -5.7545790 magnetization 16.2954759
Broyden mixing:
rms(total) = 0.12296E+01 rms(broyden)= 0.12295E+01
rms(prec ) = 0.12925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5709
2.3710 1.6456 1.1329 1.1329 0.7753 0.7753 0.7774 0.7774 0.9164 0.9164
0.6145 0.6405 0.6405 0.3884 0.5898 0.5631 0.5631 0.4912 0.4912 0.4332
0.4332 0.3629 0.3629 0.3847 0.3577 0.3577 0.2845 0.2845 0.2690 0.2690
0.2645 0.2048 0.1632 0.1055 0.1055 0.1006 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 19840.65175223
-Hartree energ DENC = -30583.99072747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 244.24749931
PAW double counting = 775034.74107564 -774383.50321016
entropy T*S EENTRO = -0.04785469
eigenvalues EBANDS = -2319.38388776
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 395.75050502 eV
energy without entropy = 395.79835971 energy(sigma->0) = 395.76645658
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------