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 2024.09.13 21:55:14
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
MAGMOM = -0.003 0 -0.001 0.001 0 0.017 0.061 0.015 -0.001 0.006 3*0.001 0 -0.003 0 0.018 0.01 0.004 0 -0.004 -0.001 0.001 0.172 0.017 0 0.017 -0.041 0.006 2*0 0.001 0 -0.001 -0.008 0.023 0.001 0.004 3*0 -0.001 2*0 0.001 2*0 0.002 0.001 0.006 -0.001 0.014 0.001 -0.002 19*0 0.106 0.004
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 0.75
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE N 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 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
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
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
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
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!!)
PAW_PBE N 08Apr2002 :
energy of atom 5 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (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 0.916 0.456 0.271- 3 1.33 29 2.16 75 2.23 20 2.27 9 2.57
2 0.371 0.907 0.349- 44 1.39 4 1.80
3 0.813 0.495 0.313- 75 1.31 1 1.33
4 0.310 0.971 0.404- 50 1.24 44 1.37 2 1.80
5 0.006 0.239 0.431- 41 2.08 25 2.29 6 2.29 16 2.33
6 0.256 0.239 0.316- 43 2.15 56 2.27 5 2.29 24 2.29 8 2.33 30 2.55
7 0.006 0.312 0.062- 65 1.22 27 2.34 8 2.34 18 2.37
8 0.256 0.312 0.186- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.006 0.388 0.436- 31 1.25 13 2.01 29 2.34 10 2.34 16 2.37 32 2.39 1 2.57
10 0.256 0.388 0.312- 31 1.10 20 1.99 28 2.34 9 2.34 8 2.37 32 2.47
11 0.467 0.469 0.713- 12 1.95
12 0.480 0.532 0.814- 47 0.66 11 1.95
13 0.762 0.377 0.499- 9 2.01 29 2.05 28 2.10 16 2.59 36 2.61
14 0.510 0.818 0.949- 57 1.80
15 0.256 0.239 0.816- 34 2.29 17 2.33 33 2.38
16 0.006 0.312 0.562- 41 1.62 33 2.03 5 2.33 36 2.34 17 2.34 9 2.37 13 2.59
17 0.256 0.312 0.686- 33 0.71 15 2.33 16 2.34 19 2.37
18 0.006 0.388 0.936- 19 2.34 38 2.34 7 2.37
19 0.256 0.388 0.812- 18 2.34 37 2.34 17 2.37
20 0.211 0.464 0.277- 10 1.99 1 2.27 31 2.35
21 0.790 0.755 0.474- 45 2.19 55 2.32
22 0.537 0.250 0.124- 43 1.46 26 1.71 53 1.92 34 2.12 27 2.39
23 0.599 0.380 0.940- 37 0.75 38 1.84 26 2.29
24 0.506 0.239 0.431- 6 2.29 25 2.29
25 0.756 0.239 0.316- 70 1.56 24 2.29 5 2.29 27 2.33
26 0.506 0.312 0.062- 22 1.71 23 2.29 34 2.33 27 2.34 8 2.34 37 2.37
27 0.756 0.312 0.186- 25 2.33 7 2.34 26 2.34 29 2.37 22 2.39
28 0.506 0.388 0.436- 13 2.10 10 2.34 29 2.34 32 2.40
29 0.756 0.388 0.312- 13 2.05 1 2.16 9 2.34 28 2.34 27 2.37
30 0.093 0.186 0.153- 56 0.63 6 2.55
31 0.144 0.384 0.375- 10 1.10 9 1.25 32 2.14 41 2.17 20 2.35
32 0.256 0.435 0.513- 48 1.35 31 2.14 9 2.39 28 2.40 10 2.47
33 0.241 0.293 0.638- 17 0.71 16 2.03 41 2.08 15 2.38
34 0.506 0.239 0.931- 53 1.94 22 2.12 35 2.29 15 2.29 26 2.33
35 0.756 0.239 0.816- 34 2.29 36 2.33
36 0.756 0.312 0.686- 35 2.33 16 2.34 38 2.37 13 2.61
37 0.506 0.388 0.936- 23 0.75 19 2.34 38 2.34 26 2.37
38 0.756 0.388 0.812- 60 1.62 23 1.84 37 2.34 18 2.34 36 2.37
39 0.134 0.073 0.898- 72 1.02 54 1.80
40 0.448 0.746 0.213- 57 2.49
41 0.157 0.306 0.458- 16 1.62 33 2.08 5 2.08 31 2.17
42 0.933 0.839 0.068-
43 0.394 0.214 0.153- 53 1.32 22 1.46 56 1.80 6 2.15
44 0.466 0.945 0.410- 4 1.37 2 1.39
45 0.952 0.719 0.331- 21 2.19
46 0.453 0.596 0.196-
47 0.491 0.556 0.837- 12 0.66
48 0.327 0.480 0.471- 32 1.35
49 0.613 0.137 0.599-
50 0.170 0.960 0.454- 4 1.24
51 0.977 0.129 0.357-
52 0.826 0.919 0.309-
53 0.440 0.187 0.054- 62 0.71 43 1.32 22 1.92 34 1.94
54 0.117 0.017 0.001- 39 1.80
55 0.073 0.754 0.550- 21 2.32
56 0.168 0.195 0.145- 30 0.63 43 1.80 6 2.27
57 0.533 0.750 0.991- 14 1.80 40 2.49
58 0.039 0.900 0.772-
59 0.891 0.551 0.856-
60 0.701 0.447 0.858- 38 1.62
61 0.924 0.626 0.332-
62 0.392 0.180 0.001- 53 0.71
63 0.797 0.048 0.542-
64 0.523 0.135 0.118-
65 0.045 0.291 0.159- 7 1.22
66 0.191 0.798 0.361-
67 0.861 0.554 0.243-
68 0.242 0.136 0.387-
69 0.130 0.807 0.693-
70 0.785 0.201 0.204- 25 1.56
71 0.286 0.180 0.413-
72 0.117 0.087 0.985- 39 1.02
73 0.360 0.084 0.916-
74 0.651 0.122 0.901-
75 0.703 0.480 0.399- 3 1.31 1 2.23
-----------------------------------------------------------------------------
| |
| 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)
0.916454550 0.456364260 0.271485800
0.371324980 0.906549070 0.348917960
0.812899720 0.494725330 0.312887090
0.310286030 0.971275370 0.403610890
0.006350440 0.238824740 0.431303940
0.256350440 0.238824740 0.316318540
0.006350440 0.311742100 0.061921080
0.256350440 0.311742100 0.185701400
0.006350440 0.388246230 0.435533530
0.256350440 0.388246230 0.312088950
0.466585450 0.468618760 0.712539530
0.479663180 0.531936650 0.814191080
0.762465460 0.377021410 0.499400750
0.510387830 0.818191420 0.949104470
0.256350440 0.238824740 0.816318540
0.006350440 0.311742100 0.561921080
0.256350440 0.311742100 0.685701400
0.006350440 0.388246230 0.935533530
0.256350440 0.388246230 0.812088950
0.211207920 0.464101040 0.276516270
0.790089380 0.755298890 0.474275140
0.537304400 0.250222660 0.123820080
0.599444300 0.379874480 0.939615590
0.506350440 0.238824740 0.431303940
0.756350440 0.238824740 0.316318540
0.506350440 0.311742100 0.061921080
0.756350440 0.311742100 0.185701400
0.506350440 0.388246230 0.435533530
0.756350440 0.388246230 0.312088950
0.093282300 0.185675230 0.152843020
0.144438400 0.383933480 0.375106700
0.256040760 0.434563360 0.512552640
0.240710680 0.293358930 0.637940980
0.506350440 0.238824740 0.931303940
0.756350440 0.238824740 0.816318540
0.756350440 0.311742100 0.685701400
0.506350440 0.388246230 0.935533530
0.756350440 0.388246230 0.812088950
0.134266730 0.072537510 0.897509840
0.447563400 0.745919580 0.212669290
0.157450590 0.306121310 0.457941500
0.932666740 0.839166360 0.067743380
0.393616870 0.214342310 0.152797590
0.466003990 0.944981370 0.410475480
0.952402640 0.718904720 0.331112320
0.452860490 0.595676590 0.196366420
0.491369720 0.555892260 0.836916090
0.327118830 0.479800620 0.470913230
0.613044910 0.136991730 0.599358130
0.170064240 0.959850460 0.453985410
0.977328640 0.129241550 0.357097730
0.826427420 0.919240190 0.309307870
0.439517580 0.187177710 0.054352560
0.116812210 0.017466510 0.001277490
0.073457990 0.753860540 0.549640460
0.168233010 0.194946840 0.144682430
0.532502300 0.749671870 0.990657030
0.039157110 0.900234940 0.771862250
0.891444530 0.550952690 0.856382970
0.700719560 0.446536800 0.858000600
0.924240360 0.625872070 0.331638220
0.391914780 0.179838250 0.001068930
0.796684780 0.047583860 0.542488830
0.522901200 0.135110390 0.117667210
0.045075870 0.290743020 0.158970640
0.190659340 0.798013710 0.360792560
0.860753250 0.554016690 0.242664900
0.241707990 0.136396250 0.386652020
0.129762430 0.806851640 0.693171120
0.784604700 0.201049960 0.203797440
0.286319070 0.179513350 0.413191330
0.116896390 0.087144870 0.984533040
0.359629090 0.083571460 0.916487870
0.651243170 0.122037310 0.901344690
0.702554690 0.480284630 0.399432200
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= 189
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 = 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 = 40 14 5 15 1
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 = 627.1 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
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 35.45 1.00 14.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00 5.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32 0.75
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 299.0000 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 = 0.13E-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 = 0.854412 1.614604 9.932518 0.730019
Thomas-Fermi vector in A = 1.971004
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 39
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)
0.91645455 0.45636426 0.27148580
0.37132498 0.90654907 0.34891796
0.81289972 0.49472533 0.31288709
0.31028603 0.97127537 0.40361089
0.00635044 0.23882474 0.43130394
0.25635044 0.23882474 0.31631854
0.00635044 0.31174210 0.06192108
0.25635044 0.31174210 0.18570140
0.00635044 0.38824623 0.43553353
0.25635044 0.38824623 0.31208895
0.46658545 0.46861876 0.71253953
0.47966318 0.53193665 0.81419108
0.76246546 0.37702141 0.49940075
0.51038783 0.81819142 0.94910447
0.25635044 0.23882474 0.81631854
0.00635044 0.31174210 0.56192108
0.25635044 0.31174210 0.68570140
0.00635044 0.38824623 0.93553353
0.25635044 0.38824623 0.81208895
0.21120792 0.46410104 0.27651627
0.79008938 0.75529889 0.47427514
0.53730440 0.25022266 0.12382008
0.59944430 0.37987448 0.93961559
0.50635044 0.23882474 0.43130394
0.75635044 0.23882474 0.31631854
0.50635044 0.31174210 0.06192108
0.75635044 0.31174210 0.18570140
0.50635044 0.38824623 0.43553353
0.75635044 0.38824623 0.31208895
0.09328230 0.18567523 0.15284302
0.14443840 0.38393348 0.37510670
0.25604076 0.43456336 0.51255264
0.24071068 0.29335893 0.63794098
0.50635044 0.23882474 0.93130394
0.75635044 0.23882474 0.81631854
0.75635044 0.31174210 0.68570140
0.50635044 0.38824623 0.93553353
0.75635044 0.38824623 0.81208895
0.13426673 0.07253751 0.89750984
0.44756340 0.74591958 0.21266929
0.15745059 0.30612131 0.45794150
0.93266674 0.83916636 0.06774338
0.39361687 0.21434231 0.15279759
0.46600399 0.94498137 0.41047548
0.95240264 0.71890472 0.33111232
0.45286049 0.59567659 0.19636642
0.49136972 0.55589226 0.83691609
0.32711883 0.47980062 0.47091323
0.61304491 0.13699173 0.59935813
0.17006424 0.95985046 0.45398541
0.97732864 0.12924155 0.35709773
0.82642742 0.91924019 0.30930787
0.43951758 0.18717771 0.05435256
0.11681221 0.01746651 0.00127749
0.07345799 0.75386054 0.54964046
0.16823301 0.19494684 0.14468243
0.53250230 0.74967187 0.99065703
0.03915711 0.90023494 0.77186225
0.89144453 0.55095269 0.85638297
0.70071956 0.44653680 0.85800060
0.92424036 0.62587207 0.33163822
0.39191478 0.17983825 0.00106893
0.79668478 0.04758386 0.54248883
0.52290120 0.13511039 0.11766721
0.04507587 0.29074302 0.15897064
0.19065934 0.79801371 0.36079256
0.86075325 0.55401669 0.24266490
0.24170799 0.13639625 0.38665202
0.12976243 0.80685164 0.69317112
0.78460470 0.20104996 0.20379744
0.28631907 0.17951335 0.41319133
0.11689639 0.08714487 0.98453304
0.35962909 0.08357146 0.91648787
0.65124317 0.12203731 0.90134469
0.70255469 0.48028463 0.39943220
position of ions in cartesian coordinates (Angst):
7.02288286 11.55797252 2.94216220
2.84550045 22.95944306 3.78131465
6.22933184 12.52951265 3.39083874
2.37775288 24.59871428 4.37403615
0.04866406 6.04852313 4.67415294
1.96443906 6.04852313 3.42802626
0.04866406 7.89524277 0.67105484
1.96443906 7.89524277 2.01249435
0.04866406 9.83280167 4.71999010
1.96443906 9.83280167 3.38218909
3.57549096 11.86833244 7.72197615
3.67570691 13.47193399 8.82360042
5.84284907 9.54851963 5.41213577
3.91115298 20.72167954 10.28569191
1.96443906 6.04852313 8.84665626
0.04866406 7.89524277 6.08968484
1.96443906 7.89524277 7.43112435
0.04866406 9.83280167 10.13862010
1.96443906 9.83280167 8.80081909
1.61850741 11.75391576 2.99667871
6.05453393 19.12885075 5.13984300
4.11741735 6.33718913 1.34187040
4.59360162 9.62077706 10.18285845
3.88021406 6.04852313 4.67415294
5.79598906 6.04852313 3.42802626
3.88021406 7.89524277 0.67105484
5.79598906 7.89524277 2.01249435
3.88021406 9.83280167 4.71999010
5.79598906 9.83280167 3.38218909
0.71483159 4.70244801 1.65639955
1.10684590 9.72357610 4.06512884
1.96206595 11.00583857 5.55466622
1.84459001 7.42966693 6.91353226
3.88021406 6.04852313 10.09278294
5.79598906 6.04852313 8.84665626
5.79598906 7.89524277 7.43112435
3.88021406 9.83280167 10.13862010
5.79598906 9.83280167 8.80081909
1.02889938 1.83709949 9.72654749
3.42972309 18.89130847 2.30475239
1.20655962 7.75288952 4.96283110
7.14711850 21.25289507 0.73415262
3.01632544 5.42847621 1.65590721
3.57103518 23.93278717 4.44842950
7.29835667 18.20712472 3.58835030
3.47031522 15.08622445 2.12807395
3.76541530 14.07863856 9.06987727
2.50674431 12.15152646 5.10340911
4.69782445 3.46947995 6.49539989
1.30321928 24.30936472 4.91995792
7.48936710 3.27319734 3.86996095
6.33299596 23.28086090 3.35204981
3.36806717 4.74050012 0.58903282
0.89514365 0.44236033 0.01384449
0.56291592 19.09242281 5.95659657
1.28918638 4.93726266 1.56796111
4.08061838 18.98633971 10.73600780
0.30006485 22.79953014 8.36487189
6.83122858 13.95353802 9.28084491
5.36968406 11.30908030 9.29837558
7.08254630 15.85096122 3.59404962
3.00328215 4.55461949 0.01158427
6.10507514 1.20511836 5.87909250
4.00704419 3.42183276 1.27519015
0.34542090 7.36341587 1.72280616
1.46104159 20.21065482 3.91000278
6.59603823 14.03113749 2.62982261
1.85223250 3.45439871 4.19024847
0.99438248 20.43448600 7.51207565
6.01250428 5.09183150 2.20860584
2.19409167 4.54639100 4.47786187
0.89578873 2.20704841 10.66964053
2.75587368 2.11654751 9.93221733
4.99054154 3.09074132 9.76810676
5.38374684 12.16378460 4.32875060
--------------------------------------------------------------------------------------------------------
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 477811. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8443. kBytes
fftplans : 26165. kBytes
grid : 99554. kBytes
one-center: 460. kBytes
wavefun : 313189. 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 299.0000000 magnetization 0.4450000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2380
Maximum index for augmentation-charges 1520 (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 : 3051
total energy-change (2. order) : 0.2743783E+04 (-0.1024549E+05)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -17962.95399666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 164.90452506
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00364886
eigenvalues EBANDS = -508.75484658
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2743.78256372 eV
energy without entropy = 2743.77891486 energy(sigma->0) = 2743.78134743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.1970391E+04 (-0.1898989E+04)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -17962.95399666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 164.90452506
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00581245
eigenvalues EBANDS = -2479.13627264
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 773.39167635 eV
energy without entropy = 773.39748880 energy(sigma->0) = 773.39361384
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3960
total energy-change (2. order) :-0.3526082E+03 (-0.3324097E+03)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -17962.95399666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 164.90452506
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01246383
eigenvalues EBANDS = -2831.76278093
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.78344434 eV
energy without entropy = 420.77098051 energy(sigma->0) = 420.77928973
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4635
total energy-change (2. order) :-0.2654823E+02 (-0.2585076E+02)
number of electron 299.0000000 magnetization 0.4450000
augmentation part 299.0000000 magnetization 0.4450000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -17962.95399666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 164.90452506
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01398824
eigenvalues EBANDS = -2858.31253225
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 394.23521743 eV
energy without entropy = 394.22122919 energy(sigma->0) = 394.23055468
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4266
total energy-change (2. order) :-0.7831823E+00 (-0.7782135E+00)
number of electron 299.0000067 magnetization 0.4268176
augmentation part -3.1659086 magnetization 0.1740831
Broyden mixing:
rms(total) = 0.20027E+03 rms(broyden)= 0.20027E+03
rms(prec ) = 0.20029E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -17962.95399666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 164.90452506
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01623676
eigenvalues EBANDS = -2859.09796306
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 393.45203514 eV
energy without entropy = 393.43579838 energy(sigma->0) = 393.44662289
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) : 0.1852703E+02 (-0.6721143E+02)
number of electron 299.0000238 magnetization 0.3646934
augmentation part -10.7149863 magnetization 0.3166953
Broyden mixing:
rms(total) = 0.89529E+02 rms(broyden)= 0.89529E+02
rms(prec ) = 0.89630E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7533
1.7533
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18660.62091882
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.55277769
PAW double counting = 2879688.92042888 -2879028.93817824
entropy T*S EENTRO = 0.02915379
eigenvalues EBANDS = -2163.89012120
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 411.97906450 eV
energy without entropy = 411.94991072 energy(sigma->0) = 411.96934657
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4950
total energy-change (2. order) :-0.6481456E+03 (-0.4134111E+03)
number of electron 298.9999970 magnetization 0.3795534
augmentation part -2.6731580 magnetization -0.0937239
Broyden mixing:
rms(total) = 0.26240E+02 rms(broyden)= 0.26238E+02
rms(prec ) = 0.28732E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1616
0.8349 1.4883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18588.38021559
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 171.37024538
PAW double counting = 8996463.93558400 -8995808.77773090
entropy T*S EENTRO = -0.00603001
eigenvalues EBANDS = -2848.23435686
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -236.16658157 eV
energy without entropy = -236.16055155 energy(sigma->0) = -236.16457156
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 5067
total energy-change (2. order) : 0.2693155E+03 (-0.8768784E+03)
number of electron 298.9999867 magnetization 0.3780622
augmentation part -3.9724616 magnetization 0.4042210
Broyden mixing:
rms(total) = 0.95313E+02 rms(broyden)= 0.95313E+02
rms(prec ) = 0.96065E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7737
1.4866 0.8293 0.0053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -17553.08417419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.96607821
PAW double counting = 7776608.88894960 -7775952.64746915
entropy T*S EENTRO = 0.00915827
eigenvalues EBANDS = -3626.90950371
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 33.14896143 eV
energy without entropy = 33.13980316 energy(sigma->0) = 33.14590868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 3681
total energy-change (2. order) : 0.1369324E+02 (-0.1312999E+03)
number of electron 298.9999862 magnetization 0.3761004
augmentation part -3.9585088 magnetization 0.4171856
Broyden mixing:
rms(total) = 0.96557E+02 rms(broyden)= 0.96557E+02
rms(prec ) = 0.97285E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6393
1.5871 0.7486 0.1107 0.1107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -17664.04527646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 182.66020740
PAW double counting = 7618341.39873513 -7617684.97970716
entropy T*S EENTRO = -0.02370939
eigenvalues EBANDS = -3502.09397239
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 46.84219953 eV
energy without entropy = 46.86590891 energy(sigma->0) = 46.85010266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4095
total energy-change (2. order) :-0.3572500E+02 (-0.1263786E+02)
number of electron 298.9999894 magnetization 0.3777276
augmentation part -3.6201314 magnetization 0.3015102
Broyden mixing:
rms(total) = 0.91497E+02 rms(broyden)= 0.91497E+02
rms(prec ) = 0.92260E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5489
1.6040 0.7356 0.1524 0.1524 0.1000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -17719.29207309
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.17841948
PAW double counting = 7960656.55081401 -7960001.40174217
entropy T*S EENTRO = 0.01825659
eigenvalues EBANDS = -3482.86240163
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 11.11719561 eV
energy without entropy = 11.09893901 energy(sigma->0) = 11.11111008
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 3816
total energy-change (2. order) : 0.4517918E+02 (-0.5577265E+01)
number of electron 298.9999861 magnetization 0.3802626
augmentation part -3.9234841 magnetization 0.3308119
Broyden mixing:
rms(total) = 0.93752E+02 rms(broyden)= 0.93752E+02
rms(prec ) = 0.94423E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5205
1.5996 0.7445 0.2299 0.2299 0.1596 0.1596
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -17781.37049923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 184.42855575
PAW double counting = 8087266.87013617 -8086612.25542309
entropy T*S EENTRO = -0.01388847
eigenvalues EBANDS = -3375.28843064
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 56.29637290 eV
energy without entropy = 56.31026137 energy(sigma->0) = 56.30100239
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) : 0.2722475E+02 (-0.1004875E+01)
number of electron 298.9999872 magnetization 0.4030698
augmentation part -3.9652149 magnetization 0.2455281
Broyden mixing:
rms(total) = 0.89454E+02 rms(broyden)= 0.89454E+02
rms(prec ) = 0.90193E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4898
1.6076 0.7455 0.2788 0.2788 0.1924 0.1924 0.1334
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -17829.44895713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 185.74939410
PAW double counting = 8138569.41336096 -8137915.35848281
entropy T*S EENTRO = -0.01684308
eigenvalues EBANDS = -3300.74327366
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 83.52112078 eV
energy without entropy = 83.53796386 energy(sigma->0) = 83.52673514
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 3843
total energy-change (2. order) : 0.1733911E+03 (-0.1937173E+02)
number of electron 298.9999886 magnetization 0.4058932
augmentation part -3.3902808 magnetization 0.1333286
Broyden mixing:
rms(total) = 0.78015E+02 rms(broyden)= 0.78015E+02
rms(prec ) = 0.78325E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4794
1.6046 0.7487 0.3309 0.3309 0.2361 0.2361 0.1740 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18096.67619639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.66561105
PAW double counting = 8628602.05606396 -8627949.29703124
entropy T*S EENTRO = -0.03046060
eigenvalues EBANDS = -2860.73166514
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 256.91224405 eV
energy without entropy = 256.94270465 energy(sigma->0) = 256.92239758
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 3861
total energy-change (2. order) : 0.2620068E+01 (-0.5890875E+01)
number of electron 298.9999894 magnetization 0.4121193
augmentation part -3.6952203 magnetization -0.2052210
Broyden mixing:
rms(total) = 0.74431E+02 rms(broyden)= 0.74431E+02
rms(prec ) = 0.74678E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4488
1.5926 0.7514 0.3462 0.3462 0.2514 0.2514 0.1813 0.1813 0.1373
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18122.95980664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.56379479
PAW double counting = 8653478.63808786 -8652826.18939843
entropy T*S EENTRO = 0.06288105
eigenvalues EBANDS = -2832.50916902
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 259.53231202 eV
energy without entropy = 259.46943097 energy(sigma->0) = 259.51135167
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4167
total energy-change (2. order) : 0.1683045E-01 (-0.1530808E+01)
number of electron 298.9999893 magnetization 0.4344503
augmentation part -3.4770279 magnetization 0.0122181
Broyden mixing:
rms(total) = 0.71758E+02 rms(broyden)= 0.71758E+02
rms(prec ) = 0.72078E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4894
1.5347 0.7436 0.4338 0.4338 0.4177 0.4177 0.2367 0.2367 0.2198 0.2198
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18118.42252423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.87158401
PAW double counting = 8600206.07996543 -8599553.72125652
entropy T*S EENTRO = -0.03609797
eigenvalues EBANDS = -2837.14845065
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 259.54914247 eV
energy without entropy = 259.58524044 energy(sigma->0) = 259.56117513
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) : 0.1264205E+03 (-0.2257317E+02)
number of electron 299.0000003 magnetization 0.5097646
augmentation part -3.9446443 magnetization -1.2357958
Broyden mixing:
rms(total) = 0.25418E+02 rms(broyden)= 0.25417E+02
rms(prec ) = 0.25608E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5044
1.6475 0.4481 0.4481 0.6721 0.5340 0.5340 0.2693 0.2693 0.2530 0.2530
0.2196
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18315.12314140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 192.54856276
PAW double counting = 7828845.22528118 -7828192.60958415
entropy T*S EENTRO = -0.05176969
eigenvalues EBANDS = -2517.94564980
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 385.96962130 eV
energy without entropy = 386.02139099 energy(sigma->0) = 385.98687786
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) : 0.5960995E+02 (-0.2284312E+02)
number of electron 299.0000011 magnetization 0.4700471
augmentation part -3.9595258 magnetization 0.8752448
Broyden mixing:
rms(total) = 0.14256E+02 rms(broyden)= 0.14255E+02
rms(prec ) = 0.14488E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5238
1.7792 0.4498 0.4498 0.5971 0.5971 0.6311 0.3994 0.3994 0.2645 0.2645
0.2268 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18473.97775712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 200.74221914
PAW double counting = 7973620.22428208 -7972969.33437520
entropy T*S EENTRO = -0.02003991
eigenvalues EBANDS = -2305.98068076
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 445.57957064 eV
energy without entropy = 445.59961055 energy(sigma->0) = 445.58625061
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) : 0.2288454E+02 (-0.1517757E+02)
number of electron 299.0000130 magnetization 0.4868176
augmentation part -10.1040013 magnetization 0.1365224
Broyden mixing:
rms(total) = 0.10691E+02 rms(broyden)= 0.10689E+02
rms(prec ) = 0.11436E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5404
1.7695 1.0501 0.4492 0.4492 0.5784 0.5784 0.4358 0.4358 0.2609 0.2609
0.2921 0.2328 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18576.57303783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.19881523
PAW double counting = 8202102.42051286 -8201453.87036429
entropy T*S EENTRO = 0.04869709
eigenvalues EBANDS = -2187.68643970
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 468.46410577 eV
energy without entropy = 468.41540867 energy(sigma->0) = 468.44787340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.4036050E+02 (-0.2228427E+02)
number of electron 299.0000120 magnetization 0.6189695
augmentation part -5.5109561 magnetization -1.6287429
Broyden mixing:
rms(total) = 0.10820E+02 rms(broyden)= 0.10818E+02
rms(prec ) = 0.11384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5483
1.7537 1.2125 0.4486 0.4486 0.6420 0.6420 0.4741 0.4741 0.3808 0.2621
0.2621 0.2297 0.2297 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18626.01937977
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.89707119
PAW double counting = 8237108.64966665 -8236459.04864694
entropy T*S EENTRO = 0.02141403
eigenvalues EBANDS = -2173.32243837
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 428.10360922 eV
energy without entropy = 428.08219518 energy(sigma->0) = 428.09647121
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) :-0.2059595E+02 (-0.7446174E+01)
number of electron 299.0000037 magnetization 0.6663159
augmentation part -3.7199473 magnetization 0.2145196
Broyden mixing:
rms(total) = 0.99277E+01 rms(broyden)= 0.99271E+01
rms(prec ) = 0.10683E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5740
1.5989 1.5989 0.4483 0.4483 0.7954 0.6169 0.6169 0.4277 0.4277 0.3944
0.2608 0.2608 0.2358 0.2358 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18673.62585636
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.57964104
PAW double counting = 8463247.98138916 -8462599.13992600
entropy T*S EENTRO = -0.03859021
eigenvalues EBANDS = -2146.17492540
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 407.50765463 eV
energy without entropy = 407.54624484 energy(sigma->0) = 407.52051804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) :-0.2341857E+02 (-0.7870890E+01)
number of electron 299.0000042 magnetization 0.6660207
augmentation part -4.1865892 magnetization -0.9986881
Broyden mixing:
rms(total) = 0.19157E+02 rms(broyden)= 0.19157E+02
rms(prec ) = 0.19674E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5696
1.5480 1.5480 0.4482 0.4482 0.6153 0.6153 0.7433 0.7433 0.4231 0.4231
0.2600 0.2600 0.3303 0.2318 0.2318 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18833.89463491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 210.66998308
PAW double counting = 8857466.55408351 -8856820.67294652
entropy T*S EENTRO = -0.00332060
eigenvalues EBANDS = -2012.49000616
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 384.08908081 eV
energy without entropy = 384.09240141 energy(sigma->0) = 384.09018768
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) : 0.2186585E+02 (-0.4382656E+01)
number of electron 299.0000115 magnetization 0.6371808
augmentation part -5.9912700 magnetization 0.4624353
Broyden mixing:
rms(total) = 0.22915E+02 rms(broyden)= 0.22915E+02
rms(prec ) = 0.23408E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5487
1.5604 1.5604 0.4482 0.4482 0.6200 0.6200 0.7213 0.7213 0.4355 0.4355
0.2595 0.2595 0.2311 0.2311 0.2533 0.2616 0.2616
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18876.43324466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.02288397
PAW double counting = 8750204.92387518 -8749559.88172841
entropy T*S EENTRO = 0.04884069
eigenvalues EBANDS = -1950.65161785
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 405.95493132 eV
energy without entropy = 405.90609063 energy(sigma->0) = 405.93865109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) : 0.1278562E+02 (-0.2400574E+01)
number of electron 299.0000062 magnetization 0.6289206
augmentation part -4.8881358 magnetization 0.4581018
Broyden mixing:
rms(total) = 0.21708E+02 rms(broyden)= 0.21707E+02
rms(prec ) = 0.22147E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5189
1.5519 1.5519 0.4482 0.4482 0.6195 0.6195 0.7259 0.7259 0.4370 0.4370
0.2595 0.2595 0.2311 0.2311 0.2602 0.2602 0.2550 0.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18867.23180003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 213.43217112
PAW double counting = 8691788.62479042 -8691143.51038146
entropy T*S EENTRO = 0.00645755
eigenvalues EBANDS = -1946.50661241
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 418.74054761 eV
energy without entropy = 418.73409006 energy(sigma->0) = 418.73839509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3573
total energy-change (2. order) : 0.1134074E+01 (-0.1663202E+00)
number of electron 299.0000063 magnetization 0.6388720
augmentation part -4.9335516 magnetization 0.7592890
Broyden mixing:
rms(total) = 0.21238E+02 rms(broyden)= 0.21238E+02
rms(prec ) = 0.21685E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5068
1.5348 1.5348 0.4482 0.4482 0.6166 0.6166 0.7109 0.7109 0.4348 0.4348
0.2595 0.2595 0.2409 0.2409 0.2544 0.2522 0.2522 0.2027 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18868.66057965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 213.54587303
PAW double counting = 8694426.25412659 -8693781.19240265
entropy T*S EENTRO = -0.00467824
eigenvalues EBANDS = -1943.99363966
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 419.87462182 eV
energy without entropy = 419.87930007 energy(sigma->0) = 419.87618124
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) : 0.2092244E+01 (-0.9964197E-01)
number of electron 299.0000065 magnetization 0.6369872
augmentation part -4.9794977 magnetization 0.9727099
Broyden mixing:
rms(total) = 0.20511E+02 rms(broyden)= 0.20511E+02
rms(prec ) = 0.20958E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4820
1.5378 1.5378 0.4482 0.4482 0.6166 0.6166 0.7105 0.7105 0.4345 0.4345
0.2596 0.2596 0.2428 0.2428 0.2547 0.2531 0.2531 0.1765 0.1403 0.0619
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18852.93007849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.93174883
PAW double counting = 8641249.10113279 -8640603.75852399
entropy T*S EENTRO = -0.03455050
eigenvalues EBANDS = -1957.26878503
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 421.96686602 eV
energy without entropy = 422.00141652 energy(sigma->0) = 421.97838285
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) :-0.1151742E+01 (-0.3098934E-01)
number of electron 299.0000067 magnetization 0.6425749
augmentation part -5.0746926 magnetization 1.0407232
Broyden mixing:
rms(total) = 0.20711E+02 rms(broyden)= 0.20711E+02
rms(prec ) = 0.21158E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4836
1.5353 1.5353 0.4482 0.4482 0.7200 0.7200 0.6156 0.6156 0.3613 0.4344
0.4344 0.2595 0.2595 0.2691 0.2544 0.2544 0.2377 0.2377 0.1742 0.1742
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18857.72672535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 213.18304533
PAW double counting = 8652274.46452424 -8651629.23094783
entropy T*S EENTRO = -0.01343425
eigenvalues EBANDS = -1953.78726019
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 420.81512436 eV
energy without entropy = 420.82855861 energy(sigma->0) = 420.81960244
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3951
total energy-change (2. order) : 0.9932334E+00 (-0.1467054E-01)
number of electron 299.0000067 magnetization 0.6877629
augmentation part -5.1206784 magnetization 0.9066281
Broyden mixing:
rms(total) = 0.20340E+02 rms(broyden)= 0.20340E+02
rms(prec ) = 0.20790E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5205
1.5713 1.5713 0.9214 0.4482 0.4482 0.6175 0.6175 0.6721 0.6721 0.4032
0.4032 0.4228 0.4228 0.2604 0.2604 0.3241 0.3241 0.2342 0.2342 0.2337
0.2337 0.1549
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18849.28385405
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.83411284
PAW double counting = 8641827.70327711 -8641182.28767161
entropy T*S EENTRO = 0.02202786
eigenvalues EBANDS = -1961.10545685
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 421.80835771 eV
energy without entropy = 421.78632986 energy(sigma->0) = 421.80101509
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) : 0.7371243E+01 (-0.4124100E+00)
number of electron 299.0000062 magnetization 0.7694063
augmentation part -4.8200608 magnetization -0.6215374
Broyden mixing:
rms(total) = 0.18432E+02 rms(broyden)= 0.18432E+02
rms(prec ) = 0.18826E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4979
1.5714 1.5714 0.9206 0.4482 0.4482 0.6175 0.6175 0.6719 0.6719 0.4031
0.4031 0.4227 0.4227 0.2604 0.2604 0.3243 0.3243 0.2342 0.2342 0.2338
0.2338 0.1549 0.0021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18811.06445350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.50931112
PAW double counting = 8624234.58042978 -8623588.54507561
entropy T*S EENTRO = -0.04947872
eigenvalues EBANDS = -1991.17705459
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.17960089 eV
energy without entropy = 429.22907961 energy(sigma->0) = 429.19609380
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3609
total energy-change (2. order) : 0.6970780E+00 (-0.4126050E+00)
number of electron 299.0000058 magnetization 0.7063638
augmentation part -4.8417489 magnetization -1.0424913
Broyden mixing:
rms(total) = 0.17116E+02 rms(broyden)= 0.17116E+02
rms(prec ) = 0.17594E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5102
1.5771 1.5771 0.6940 0.6940 0.4482 0.4482 0.6201 0.6201 0.6460 0.6460
0.4637 0.4637 0.4119 0.4119 0.2605 0.2605 0.3353 0.3353 0.2419 0.2432
0.2432 0.2253 0.2253 0.1535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18811.55355371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.63411617
PAW double counting = 8682406.98077757 -8681760.89136341
entropy T*S EENTRO = 0.01755004
eigenvalues EBANDS = -1990.23677022
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 429.87667885 eV
energy without entropy = 429.85912881 energy(sigma->0) = 429.87082884
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) :-0.3800176E+01 (-0.7680584E-01)
number of electron 299.0000054 magnetization 0.8049338
augmentation part -4.7969676 magnetization -1.1014481
Broyden mixing:
rms(total) = 0.17326E+02 rms(broyden)= 0.17326E+02
rms(prec ) = 0.17829E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5016
1.5926 1.5926 0.8999 0.4482 0.4482 0.6196 0.6196 0.6392 0.6392 0.3855
0.3855 0.4501 0.4501 0.4070 0.4070 0.2606 0.2606 0.3363 0.3363 0.2566
0.2469 0.2469 0.2290 0.2290 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18819.43065263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.54484719
PAW double counting = 8660225.35707558 -8659579.33297855
entropy T*S EENTRO = 0.04239032
eigenvalues EBANDS = -1986.03010190
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.07650242 eV
energy without entropy = 426.03411210 energy(sigma->0) = 426.06237231
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3681
total energy-change (2. order) : 0.8173531E+00 (-0.1227670E+00)
number of electron 299.0000051 magnetization 0.9227127
augmentation part -4.7509764 magnetization -1.1035429
Broyden mixing:
rms(total) = 0.17123E+02 rms(broyden)= 0.17123E+02
rms(prec ) = 0.17614E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5369
1.3144 1.5969 1.5969 0.7366 0.7366 0.4482 0.4482 0.6150 0.6150 0.6399
0.6399 0.4546 0.4546 0.4204 0.4204 0.2606 0.2606 0.3373 0.3373 0.2649
0.2649 0.2382 0.2382 0.2330 0.2330 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18817.17950850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 211.77439305
PAW double counting = 8699500.97413788 -8698854.92834235
entropy T*S EENTRO = 0.04150075
eigenvalues EBANDS = -1987.71424768
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 426.89385556 eV
energy without entropy = 426.85235481 energy(sigma->0) = 426.88002197
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3861
total energy-change (2. order) : 0.3795713E+01 (-0.1615698E+00)
number of electron 299.0000056 magnetization 0.8532229
augmentation part -4.8100182 magnetization -1.1464691
Broyden mixing:
rms(total) = 0.16135E+02 rms(broyden)= 0.16135E+02
rms(prec ) = 0.16621E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5185
1.3256 1.5972 1.5972 0.7433 0.7433 0.4482 0.4482 0.6150 0.6150 0.6404
0.6404 0.4550 0.4550 0.4208 0.4208 0.2606 0.2606 0.3372 0.3372 0.2639
0.2639 0.2331 0.2331 0.2379 0.2379 0.1539 0.0148
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18808.69182432
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.33078798
PAW double counting = 8732368.62473095 -8731722.48807571
entropy T*S EENTRO = 0.01997583
eigenvalues EBANDS = -1993.03194882
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 430.68956831 eV
energy without entropy = 430.66959248 energy(sigma->0) = 430.68290970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) :-0.3177394E+01 (-0.5048817E-01)
number of electron 299.0000054 magnetization 1.1565660
augmentation part -4.7906868 magnetization -0.4416513
Broyden mixing:
rms(total) = 0.16534E+02 rms(broyden)= 0.16534E+02
rms(prec ) = 0.17042E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5681
1.6975 1.6216 1.6216 0.9627 0.9627 0.4482 0.4482 0.6206 0.6206 0.5433
0.5433 0.6120 0.6120 0.4314 0.4314 0.3902 0.3902 0.2606 0.2606 0.3557
0.3557 0.3068 0.3068 0.2313 0.2313 0.2425 0.2425 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18817.65024373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 212.15902145
PAW double counting = 8720948.39380239 -8720302.38363989
entropy T*S EENTRO = 0.03441333
eigenvalues EBANDS = -1986.96710134
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 427.51217462 eV
energy without entropy = 427.47776129 energy(sigma->0) = 427.50070351
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3438
total energy-change (2. order) : 0.7140812E+01 (-0.6478613E+00)
number of electron 299.0000063 magnetization 1.7266827
augmentation part -4.9782976 magnetization 0.3104387
Broyden mixing:
rms(total) = 0.15854E+02 rms(broyden)= 0.15854E+02
rms(prec ) = 0.16345E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6033
2.0595 1.6217 1.6217 1.2097 1.2097 0.4482 0.4482 0.7330 0.7330 0.6058
0.6058 0.5643 0.5643 0.4403 0.4403 0.4994 0.4151 0.4151 0.2606 0.2606
0.3029 0.3029 0.3162 0.3162 0.2312 0.2312 0.2430 0.2430 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18824.44897264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 214.06330556
PAW double counting = 8883693.37873023 -8883047.50538118
entropy T*S EENTRO = 0.03545567
eigenvalues EBANDS = -1974.79607340
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 434.65298666 eV
energy without entropy = 434.61753099 energy(sigma->0) = 434.64116810
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3303
total energy-change (2. order) : 0.3391859E+02 (-0.5820669E+01)
number of electron 299.0000066 magnetization 2.0767164
augmentation part -5.0994887 magnetization -0.4112019
Broyden mixing:
rms(total) = 0.12729E+02 rms(broyden)= 0.12729E+02
rms(prec ) = 0.13165E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6178
2.3410 1.6276 1.6276 1.3371 1.3371 0.7945 0.7945 0.4482 0.4482 0.6065
0.6065 0.6224 0.6224 0.4410 0.4410 0.4310 0.4310 0.2606 0.2606 0.3417
0.3417 0.3127 0.3127 0.3230 0.3230 0.2312 0.2312 0.2425 0.2425 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18796.29804898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.95736186
PAW double counting = 9035699.98618128 -9035053.45095935
entropy T*S EENTRO = -0.01395877
eigenvalues EBANDS = -1981.53492193
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 468.57157651 eV
energy without entropy = 468.58553528 energy(sigma->0) = 468.57622943
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3348
total energy-change (2. order) : 0.2390034E+02 (-0.2541956E+01)
number of electron 299.0000062 magnetization 2.1599722
augmentation part -5.0657384 magnetization -1.5581934
Broyden mixing:
rms(total) = 0.96720E+01 rms(broyden)= 0.96719E+01
rms(prec ) = 0.10059E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6155
2.4321 1.6162 1.6162 1.3807 1.3807 0.7922 0.7922 0.4482 0.4482 0.6040
0.6040 0.6716 0.6716 0.4387 0.4387 0.4173 0.4173 0.3300 0.3300 0.2606
0.2606 0.3522 0.3522 0.3057 0.3057 0.3115 0.2312 0.2312 0.2428 0.2428
0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18765.26265790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 234.95024709
PAW double counting = 9126655.01062044 -9126007.84197713
entropy T*S EENTRO = 0.00239421
eigenvalues EBANDS = -1998.31263195
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 492.47191717 eV
energy without entropy = 492.46952295 energy(sigma->0) = 492.47111910
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3825
total energy-change (2. order) : 0.8215892E+00 (-0.4179575E+00)
number of electron 299.0000059 magnetization 2.4500446
augmentation part -4.9403726 magnetization -1.7442962
Broyden mixing:
rms(total) = 0.90886E+01 rms(broyden)= 0.90885E+01
rms(prec ) = 0.95119E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6195
2.5357 1.6353 1.6353 1.4231 1.4231 0.4482 0.4482 0.7898 0.7898 0.6882
0.6882 0.5971 0.5971 0.4245 0.4245 0.4385 0.4385 0.4127 0.4127 0.2606
0.2606 0.3610 0.3610 0.3052 0.3052 0.3086 0.3086 0.2312 0.2312 0.2426
0.2426 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18751.62877143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.91699603
PAW double counting = 9142048.04810198 -9141400.50974567
entropy T*S EENTRO = 0.01382385
eigenvalues EBANDS = -2008.47282080
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 493.29350637 eV
energy without entropy = 493.27968252 energy(sigma->0) = 493.28889842
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3429
total energy-change (2. order) : 0.2055824E+02 (-0.1203409E+01)
number of electron 299.0000060 magnetization 2.4490290
augmentation part -5.0726313 magnetization -0.7380022
Broyden mixing:
rms(total) = 0.80548E+01 rms(broyden)= 0.80547E+01
rms(prec ) = 0.83743E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6119
2.5707 1.6318 1.6318 1.4435 1.4435 0.4482 0.4482 0.7779 0.7779 0.6928
0.6928 0.5890 0.5890 0.5067 0.5067 0.4413 0.4413 0.4136 0.4136 0.2606
0.2606 0.3521 0.3521 0.3045 0.3045 0.2909 0.2909 0.2312 0.2312 0.2423
0.2423 0.1539 0.2160
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18714.99629639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 238.65940095
PAW double counting = 9193691.49806975 -9193043.31196152
entropy T*S EENTRO = -0.03782583
eigenvalues EBANDS = -2031.88555898
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 513.85175039 eV
energy without entropy = 513.88957622 energy(sigma->0) = 513.86435900
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3825
total energy-change (2. order) :-0.6502190E+00 (-0.1554911E+00)
number of electron 299.0000059 magnetization 2.4424920
augmentation part -5.0733254 magnetization -0.6391736
Broyden mixing:
rms(total) = 0.86811E+01 rms(broyden)= 0.86811E+01
rms(prec ) = 0.89647E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6026
2.6018 1.4561 1.4561 1.6324 1.6324 0.4482 0.4482 0.7563 0.7563 0.7180
0.7180 0.5853 0.5853 0.5431 0.5431 0.4420 0.4420 0.4130 0.4130 0.2606
0.2606 0.3450 0.3450 0.3043 0.3043 0.3005 0.3005 0.2312 0.2312 0.2425
0.2425 0.1539 0.1872 0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18712.50427144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 237.45287400
PAW double counting = 9187073.73571617 -9186425.50508518
entropy T*S EENTRO = -0.02193899
eigenvalues EBANDS = -2033.88168557
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 513.20153141 eV
energy without entropy = 513.22347040 energy(sigma->0) = 513.20884441
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 3753
total energy-change (2. order) :-0.2022808E+01 (-0.9839982E-01)
number of electron 299.0000057 magnetization 2.4257389
augmentation part -4.9059778 magnetization -0.7866566
Broyden mixing:
rms(total) = 0.86388E+01 rms(broyden)= 0.86388E+01
rms(prec ) = 0.89088E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6158
2.6580 1.4559 1.4559 1.6139 1.6139 0.7281 0.7281 0.4482 0.4482 0.7477
0.7477 0.7348 0.7348 0.5976 0.5976 0.4399 0.4399 0.4136 0.4136 0.3630
0.3630 0.2606 0.2606 0.3412 0.3412 0.3076 0.3076 0.3131 0.2874 0.2874
0.2312 0.2312 0.2428 0.2428 0.1539
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18696.56787279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 234.70794088
PAW double counting = 9180094.87444861 -9179446.38860835
entropy T*S EENTRO = -0.03528308
eigenvalues EBANDS = -2049.33782396
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 511.17872374 eV
energy without entropy = 511.21400681 energy(sigma->0) = 511.19048476
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 3519
total energy-change (2. order) :-0.1985686E+01 (-0.8517603E-01)
number of electron 299.0000057 magnetization 2.3658611
augmentation part -4.9379149 magnetization -0.8356186
Broyden mixing:
rms(total) = 0.89400E+01 rms(broyden)= 0.89400E+01
rms(prec ) = 0.92171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6304
2.7224 1.4655 1.4655 1.6551 1.6551 0.9736 0.9736 0.4482 0.4482 0.7989
0.7989 0.7088 0.7088 0.6064 0.6064 0.4431 0.4431 0.4421 0.4421 0.3972
0.3972 0.2606 0.2606 0.3382 0.3382 0.3447 0.3313 0.3313 0.2989 0.2989
0.2312 0.2312 0.2427 0.2427 0.1539 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18705.06116624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 234.19950142
PAW double counting = 9194986.96324787 -9194338.54616635
entropy T*S EENTRO = -0.02603578
eigenvalues EBANDS = -2042.26226512
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 509.19303820 eV
energy without entropy = 509.21907399 energy(sigma->0) = 509.20171680
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.5448284E+01 (-0.3710072E+00)
number of electron 299.0000061 magnetization 2.3829915
augmentation part -5.1094962 magnetization -0.3588995
Broyden mixing:
rms(total) = 0.88347E+01 rms(broyden)= 0.88347E+01
rms(prec ) = 0.91039E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6393
2.8021 1.5493 1.5493 1.6747 1.6747 1.0797 1.0797 0.8484 0.8484 0.4482
0.4482 0.6094 0.6094 0.6836 0.6836 0.4458 0.4458 0.4783 0.4783 0.4041
0.4041 0.2606 0.2606 0.3594 0.3594 0.3139 0.3139 0.3067 0.3067 0.3082
0.3082 0.2312 0.2312 0.2426 0.2426 0.1539 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 7575.72029851
-Hartree energ DENC = -18727.01038914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 231.65983272
PAW double counting = 9228557.35928859 -9227909.21717206
entropy T*S EENTRO = 0.00605544
eigenvalues EBANDS = -2022.97878425
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 503.74475370 eV
energy without entropy = 503.73869826 energy(sigma->0) = 503.74273522
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----------------------------------------- Iteration 1( 43) ---------------------------------------
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| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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