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 23:06:03
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 0.126 0.445 0.344- 10 1.79 9 1.98 11 2.31
2 0.366 0.652 0.550- 59 2.31 4 2.38 39 2.58
3 0.419 0.475 0.560- 44 1.68 30 1.95 41 2.02 32 2.25 39 2.49 28 2.66
4 0.265 0.732 0.641- 2 2.38
5 0.005 0.239 0.431- 6 2.29 25 2.29 16 2.33
6 0.255 0.239 0.316- 58 1.74 24 2.29 5 2.29 8 2.33
7 0.005 0.311 0.062- 8 2.34 27 2.34 18 2.37
8 0.255 0.311 0.186- 58 1.13 6 2.33 26 2.34 7 2.34 10 2.37
9 0.005 0.388 0.436- 1 1.98 10 2.34 29 2.34 16 2.37
10 0.255 0.388 0.312- 1 1.79 9 2.34 28 2.34 8 2.37
11 0.902 0.490 0.440- 57 1.80 1 2.31
12 0.777 0.518 0.078- 45 2.15
13 0.014 0.452 0.681- 14 1.27 32 2.60
14 0.932 0.475 0.767- 13 1.27 32 2.35 38 2.63
15 0.255 0.239 0.816- 74 0.88 34 2.29 17 2.33
16 0.005 0.311 0.562- 75 1.75 5 2.33 36 2.34 17 2.34 9 2.37
17 0.255 0.311 0.686- 74 1.71 15 2.33 16 2.34 19 2.37
18 0.005 0.388 0.936- 61 1.19 38 2.34 19 2.34 7 2.37
19 0.255 0.388 0.812- 30 1.93 18 2.34 37 2.34 17 2.37 33 2.59
20 0.445 0.473 0.955- 67 0.87 62 1.01 48 1.21 33 1.52 31 2.04 37 2.22
21 0.827 0.024 0.308- 56 2.01
22 0.605 0.387 0.200- 65 0.83 29 1.67 23 1.75 27 2.25 26 2.56 28 2.66
23 0.621 0.438 0.309- 29 1.63 22 1.75 28 2.06
24 0.505 0.239 0.431- 6 2.29 25 2.29
25 0.755 0.239 0.316- 5 2.29 24 2.29 27 2.33
26 0.505 0.311 0.062- 58 2.19 34 2.33 8 2.34 27 2.34 37 2.37 22 2.56
27 0.755 0.311 0.186- 22 2.25 25 2.33 7 2.34 26 2.34 29 2.37
28 0.505 0.388 0.436- 23 2.06 10 2.34 29 2.34 3 2.66 22 2.66
29 0.755 0.388 0.312- 65 1.62 23 1.63 22 1.67 28 2.34 9 2.34 27 2.37
30 0.373 0.443 0.720- 33 1.38 19 1.93 3 1.95 44 1.99 32 2.50
31 0.223 0.516 0.928- 67 1.64 20 2.04 55 2.26 33 2.39
32 0.679 0.459 0.650- 3 2.25 14 2.35 30 2.50 33 2.53 38 2.58 13 2.60
33 0.448 0.472 0.814- 30 1.38 20 1.52 44 1.85 31 2.39 32 2.53 37 2.54 19 2.59
34 0.505 0.239 0.931- 15 2.29 35 2.29 26 2.33
35 0.755 0.239 0.816- 34 2.29 36 2.33
36 0.755 0.311 0.686- 75 1.20 46 2.08 35 2.33 16 2.34 38 2.37
37 0.505 0.388 0.936- 48 1.55 20 2.22 38 2.34 19 2.34 26 2.37 33 2.54
38 0.755 0.388 0.812- 46 1.30 37 2.34 18 2.34 36 2.37 32 2.58 14 2.63
39 0.249 0.558 0.585- 44 2.06 41 2.20 3 2.49 2 2.58
40 0.016 0.910 0.389-
41 0.448 0.537 0.447- 3 2.02 39 2.20
42 0.776 0.199 0.610-
43 0.928 0.605 0.580- 57 1.50
44 0.438 0.517 0.679- 3 1.68 33 1.85 30 1.99 39 2.06
45 0.613 0.585 0.037- 12 2.15
46 0.625 0.380 0.738- 38 1.30 36 2.08
47 0.276 0.558 0.116-
48 0.515 0.439 0.015- 62 1.13 20 1.21 37 1.55
49 0.871 0.130 0.556- 68 1.06
50 0.485 0.130 0.258-
51 0.038 0.110 0.087-
52 0.132 0.104 0.285-
53 0.613 0.184 0.155-
54 0.719 0.118 0.863- 73 0.97
55 0.251 0.601 0.866- 31 2.26
56 0.609 0.001 0.219- 21 2.01
57 0.931 0.554 0.512- 43 1.50 11 1.80
58 0.320 0.271 0.183- 8 1.13 6 1.74 26 2.19
59 0.195 0.658 0.375- 2 2.31
60 0.651 0.663 0.695-
61 0.109 0.410 1.000- 18 1.19
62 0.481 0.481 0.043- 20 1.01 48 1.13
63 0.392 0.517 0.070-
64 0.214 0.455 0.045-
65 0.689 0.406 0.176- 22 0.83 29 1.62
66 0.004 0.445 0.144-
67 0.430 0.507 0.959- 20 0.87 31 1.64
68 0.799 0.097 0.525- 49 1.06
69 0.417 0.002 0.496-
70 0.944 0.128 0.886-
71 0.103 0.147 0.163-
72 0.354 0.093 0.048-
73 0.770 0.137 0.793- 54 0.97
74 0.254 0.248 0.738- 15 0.88 17 1.71
75 0.782 0.324 0.581- 36 1.20 16 1.75
-----------------------------------------------------------------------------
| |
| 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)
0.126217930 0.445049220 0.343993990
0.365899980 0.652431760 0.550246870
0.418802170 0.474628020 0.560147700
0.264776530 0.732235830 0.641227610
0.005443240 0.238580140 0.431473760
0.255443240 0.238580140 0.316488360
0.005443240 0.311497500 0.062090900
0.255443240 0.311497500 0.185871220
0.005443240 0.388001630 0.435703350
0.255443240 0.388001630 0.312258770
0.902308680 0.490313570 0.439867530
0.776812870 0.518139660 0.077783070
0.014457390 0.452361800 0.680914500
0.931919020 0.474959940 0.767283170
0.255443240 0.238580140 0.816488360
0.005443240 0.311497500 0.562090900
0.255443240 0.311497500 0.685871220
0.005443240 0.388001630 0.935703350
0.255443240 0.388001630 0.812258770
0.445450150 0.473327250 0.954780300
0.827004420 0.023888640 0.307717930
0.604829010 0.387461380 0.200449820
0.621255840 0.437979390 0.309413400
0.505443240 0.238580140 0.431473760
0.755443240 0.238580140 0.316488360
0.505443240 0.311497500 0.062090900
0.755443240 0.311497500 0.185871220
0.505443240 0.388001630 0.435703350
0.755443240 0.388001630 0.312258770
0.373161190 0.442756680 0.720472200
0.222886260 0.515898920 0.927926310
0.678708490 0.458830500 0.650223770
0.447944130 0.471965030 0.814211090
0.505443240 0.238580140 0.931473760
0.755443240 0.238580140 0.816488360
0.755443240 0.311497500 0.685871220
0.505443240 0.388001630 0.935703350
0.755443240 0.388001630 0.812258770
0.249457180 0.558061700 0.584607020
0.016325000 0.909903880 0.388546150
0.448407850 0.537452060 0.446940870
0.776274160 0.198818060 0.609586520
0.928108370 0.605219240 0.580162130
0.438225260 0.516851700 0.679143630
0.612641800 0.584503630 0.036516520
0.625107350 0.379758700 0.738122710
0.275872210 0.557660860 0.116288870
0.515363450 0.439136740 0.014788320
0.870944130 0.129606920 0.555751230
0.485168310 0.130257000 0.258199560
0.037816760 0.109520790 0.086677520
0.132398940 0.103880790 0.285049600
0.613156280 0.183589110 0.155476180
0.719171770 0.118189840 0.862722180
0.251393210 0.600683140 0.865542430
0.608706070 0.001380330 0.219330420
0.931231270 0.553720630 0.512137260
0.320027620 0.271342860 0.183452070
0.195499920 0.658329550 0.375469520
0.651008180 0.662643970 0.695040460
0.108555420 0.410355850 0.999651230
0.480929020 0.480678920 0.042825620
0.391664620 0.516764000 0.070260890
0.213777070 0.455344830 0.044911780
0.688949070 0.405553850 0.176383950
0.003731490 0.445466970 0.144195150
0.429855380 0.507345740 0.958902300
0.798834370 0.096530520 0.524576920
0.417075180 0.002230550 0.495925150
0.944263460 0.127508260 0.886225690
0.103424880 0.146958880 0.163222750
0.353801010 0.093312110 0.047992340
0.770360970 0.136557210 0.793419510
0.254136280 0.247795610 0.738360020
0.782435630 0.323780270 0.580878240
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)
0.12621793 0.44504922 0.34399399
0.36589998 0.65243176 0.55024687
0.41880217 0.47462802 0.56014770
0.26477653 0.73223583 0.64122761
0.00544324 0.23858014 0.43147376
0.25544324 0.23858014 0.31648836
0.00544324 0.31149750 0.06209090
0.25544324 0.31149750 0.18587122
0.00544324 0.38800163 0.43570335
0.25544324 0.38800163 0.31225877
0.90230868 0.49031357 0.43986753
0.77681287 0.51813966 0.07778307
0.01445739 0.45236180 0.68091450
0.93191902 0.47495994 0.76728317
0.25544324 0.23858014 0.81648836
0.00544324 0.31149750 0.56209090
0.25544324 0.31149750 0.68587122
0.00544324 0.38800163 0.93570335
0.25544324 0.38800163 0.81225877
0.44545015 0.47332725 0.95478030
0.82700442 0.02388864 0.30771793
0.60482901 0.38746138 0.20044982
0.62125584 0.43797939 0.30941340
0.50544324 0.23858014 0.43147376
0.75544324 0.23858014 0.31648836
0.50544324 0.31149750 0.06209090
0.75544324 0.31149750 0.18587122
0.50544324 0.38800163 0.43570335
0.75544324 0.38800163 0.31225877
0.37316119 0.44275668 0.72047220
0.22288626 0.51589892 0.92792631
0.67870849 0.45883050 0.65022377
0.44794413 0.47196503 0.81421109
0.50544324 0.23858014 0.93147376
0.75544324 0.23858014 0.81648836
0.75544324 0.31149750 0.68587122
0.50544324 0.38800163 0.93570335
0.75544324 0.38800163 0.81225877
0.24945718 0.55806170 0.58460702
0.01632500 0.90990388 0.38854615
0.44840785 0.53745206 0.44694087
0.77627416 0.19881806 0.60958652
0.92810837 0.60521924 0.58016213
0.43822526 0.51685170 0.67914363
0.61264180 0.58450363 0.03651652
0.62510735 0.37975870 0.73812271
0.27587221 0.55766086 0.11628887
0.51536345 0.43913674 0.01478832
0.87094413 0.12960692 0.55575123
0.48516831 0.13025700 0.25819956
0.03781676 0.10952079 0.08667752
0.13239894 0.10388079 0.28504960
0.61315628 0.18358911 0.15547618
0.71917177 0.11818984 0.86272218
0.25139321 0.60068314 0.86554243
0.60870607 0.00138033 0.21933042
0.93123127 0.55372063 0.51213726
0.32002762 0.27134286 0.18345207
0.19549992 0.65832955 0.37546952
0.65100818 0.66264397 0.69504046
0.10855542 0.41035585 0.99965123
0.48092902 0.48067892 0.04282562
0.39166462 0.51676400 0.07026089
0.21377707 0.45534483 0.04491178
0.68894907 0.40555385 0.17638395
0.00373149 0.44546697 0.14419515
0.42985538 0.50734574 0.95890230
0.79883437 0.09653052 0.52457692
0.41707518 0.00223055 0.49592515
0.94426346 0.12750826 0.88622569
0.10342488 0.14695888 0.16322275
0.35380101 0.09331211 0.04799234
0.77036097 0.13655721 0.79341951
0.25413628 0.24779561 0.73836002
0.78243563 0.32378027 0.58087824
position of ions in cartesian coordinates (Angst):
0.96722062 11.27140556 3.72795231
2.80392814 16.52361724 5.96316839
3.20932291 12.02052416 6.07046626
2.02900903 18.54475108 6.94915033
0.04171209 6.04232834 4.67599332
1.95748709 6.04232834 3.42986664
0.04171209 7.88904798 0.67289523
1.95748709 7.88904798 2.01433474
0.04171209 9.82660688 4.72183049
1.95748709 9.82660688 3.38402948
6.91448165 12.41777954 4.76695879
5.95279470 13.12250866 0.84295535
0.11078843 11.45660542 7.37924747
7.14138864 12.02893043 8.31524721
1.95748709 6.04232834 8.84849664
0.04171209 7.88904798 6.09152523
1.95748709 7.88904798 7.43296474
0.04171209 9.82660688 10.14046049
1.95748709 9.82660688 8.80265948
3.41352904 11.98758060 10.34720235
6.33741757 0.60500847 3.33481921
4.63486519 9.81292440 2.17232682
4.76074563 11.09235363 3.35319346
3.87326209 6.04232834 4.67599332
5.78903709 6.04232834 3.42986664
3.87326209 7.88904798 0.67289523
5.78903709 7.88904798 2.01433474
3.87326209 9.82660688 4.72183049
5.78903709 9.82660688 3.38402948
2.85957152 11.21334423 7.80794455
1.70799970 13.06575923 10.05617868
5.20101103 11.62043301 7.04664405
3.43264066 11.95308074 8.82381728
3.87326209 6.04232834 10.09462332
5.78903709 6.04232834 8.84849664
5.78903709 7.88904798 7.43296474
3.87326209 9.82660688 10.14046049
5.78903709 9.82660688 8.80265948
1.91161532 14.13358223 6.33553827
0.12510011 23.04440765 4.21077565
3.43619420 13.61161836 4.84361441
5.94866652 5.03530595 6.60624761
7.11218725 15.32790352 6.28736784
3.35816399 13.08988952 7.36005610
4.69473538 14.80325583 0.39573902
4.79026013 9.61784479 7.99922772
2.11403633 14.12343047 1.26025272
3.94928165 11.12166490 0.16026487
6.67413196 3.28245078 6.02282057
3.71789328 3.29891483 2.79817576
0.28979361 2.77374543 0.93934682
1.01458632 2.63090566 3.08915663
4.69867789 4.64961452 1.68493579
5.51108519 2.99329953 9.34954457
1.92645131 15.21302134 9.38010835
4.66457549 0.03495851 2.37694079
7.13611835 14.02363942 5.55016464
2.45240365 6.87208354 1.98811778
1.49813544 16.67298585 4.06906081
4.98874078 16.78225371 7.53233418
0.83187104 10.39275433 10.83348029
3.68540717 12.17377046 0.46411238
3.00136515 13.08766842 0.76143553
1.63819507 11.53215423 0.48672064
5.27948562 10.27113792 1.91151873
0.02859478 11.28198558 1.56268033
3.29402476 12.84913968 10.39187354
6.12154766 2.44475126 5.68497647
3.19608881 0.05649136 5.37446979
7.23598532 3.22929969 9.60425822
0.79255520 3.72190999 1.76888738
2.71121252 2.36324116 0.52010547
5.90335315 3.45847521 8.59849352
1.94747173 6.27572118 8.00179951
5.99588248 8.20012387 6.29512852
--------------------------------------------------------------------------------------------------------
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 477781. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8413. 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 2361
Maximum index for augmentation-charges 1517 (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 : 3096
total energy-change (2. order) : 0.2073374E+04 (-0.1021105E+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 = 25379.65936796
-Hartree energ DENC = -36545.62598321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.54511146
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.01624887
eigenvalues EBANDS = -409.05149431
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2073.37368757 eV
energy without entropy = 2073.38993644 energy(sigma->0) = 2073.37910386
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) :-0.1916564E+04 (-0.1832661E+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 = 25379.65936796
-Hartree energ DENC = -36545.62598321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.54511146
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.01833030
eigenvalues EBANDS = -2325.65046650
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 156.80929454 eV
energy without entropy = 156.79096425 energy(sigma->0) = 156.80318445
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3834
total energy-change (2. order) :-0.3255687E+03 (-0.3074564E+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 = 25379.65936796
-Hartree energ DENC = -36545.62598321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.54511146
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00347247
eigenvalues EBANDS = -2651.19739714
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -168.75943887 eV
energy without entropy = -168.75596640 energy(sigma->0) = -168.75828138
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4329
total energy-change (2. order) :-0.2128591E+02 (-0.2069114E+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 = 25379.65936796
-Hartree energ DENC = -36545.62598321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.54511146
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00785035
eigenvalues EBANDS = -2672.47892480
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.04534440 eV
energy without entropy = -190.03749405 energy(sigma->0) = -190.04272762
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4203
total energy-change (2. order) :-0.7369790E+00 (-0.7314322E+00)
number of electron 298.9999914 magnetization 0.4183321
augmentation part -3.8995332 magnetization 0.2599296
Broyden mixing:
rms(total) = 0.94541E+01 rms(broyden)= 0.94526E+01
rms(prec ) = 0.97772E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -36545.62598321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 173.54511146
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00717412
eigenvalues EBANDS = -2673.21658000
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -190.78232338 eV
energy without entropy = -190.77514926 energy(sigma->0) = -190.77993200
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) : 0.1427418E+02 (-0.4819273E+02)
number of electron 298.9999855 magnetization 0.3999690
augmentation part -11.3216626 magnetization 0.3414500
Broyden mixing:
rms(total) = 0.81013E+01 rms(broyden)= 0.80977E+01
rms(prec ) = 0.89171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6438
0.6438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37378.46314238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.95457436
PAW double counting = 20082.10383346 -19416.31888711
entropy T*S EENTRO = -0.01770824
eigenvalues EBANDS = -1844.63180112
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -176.50813917 eV
energy without entropy = -176.49043093 energy(sigma->0) = -176.50223643
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4338
total energy-change (2. order) : 0.1053241E+02 (-0.3510368E+02)
number of electron 298.9999980 magnetization 0.3688954
augmentation part -5.1249643 magnetization 0.3182669
Broyden mixing:
rms(total) = 0.42602E+01 rms(broyden)= 0.42550E+01
rms(prec ) = 0.55064E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8582
1.3351 0.3814
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -36943.41854602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 191.31228163
PAW double counting = 25572.02600436 -24904.84746712
entropy T*S EENTRO = 0.02940253
eigenvalues EBANDS = -2258.94239272
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.97572549 eV
energy without entropy = -166.00512803 energy(sigma->0) = -165.98552634
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4410
total energy-change (2. order) : 0.8615226E+00 (-0.2054538E+02)
number of electron 298.9999877 magnetization 0.3570520
augmentation part -7.1377955 magnetization 0.2243416
Broyden mixing:
rms(total) = 0.43484E+01 rms(broyden)= 0.43423E+01
rms(prec ) = 0.66126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6745
1.3565 0.3976 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -36831.13501732
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 196.19889868
PAW double counting = 34174.23442596 -33508.70582715
entropy T*S EENTRO = -0.00024706
eigenvalues EBANDS = -2373.57142786
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -165.11420289 eV
energy without entropy = -165.11395583 energy(sigma->0) = -165.11412054
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4626
total energy-change (2. order) : 0.4610145E+02 (-0.1467339E+02)
number of electron 298.9999962 magnetization 0.3441513
augmentation part -5.7478935 magnetization 0.2101944
Broyden mixing:
rms(total) = 0.28231E+01 rms(broyden)= 0.28164E+01
rms(prec ) = 0.32281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6684
1.5286 0.4443 0.4443 0.2566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -36942.36267043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 197.59106699
PAW double counting = 37403.82050428 -36739.13732050
entropy T*S EENTRO = 0.02520539
eigenvalues EBANDS = -2216.81453544
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -119.01275786 eV
energy without entropy = -119.03796325 energy(sigma->0) = -119.02115965
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.4800620E+01 (-0.5026579E+01)
number of electron 298.9999911 magnetization 0.3373610
augmentation part -6.3614683 magnetization 0.1157601
Broyden mixing:
rms(total) = 0.22116E+01 rms(broyden)= 0.22067E+01
rms(prec ) = 0.25524E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6381
1.6078 0.4588 0.4588 0.4386 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37049.52944864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.86141528
PAW double counting = 40788.49197050 -40124.81062623
entropy T*S EENTRO = -0.00061884
eigenvalues EBANDS = -2106.08982137
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -114.21213744 eV
energy without entropy = -114.21151860 energy(sigma->0) = -114.21193116
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4194
total energy-change (2. order) : 0.1696933E+01 (-0.8407956E+01)
number of electron 298.9999920 magnetization 0.3279362
augmentation part -6.4890929 magnetization 0.1346134
Broyden mixing:
rms(total) = 0.16683E+01 rms(broyden)= 0.16632E+01
rms(prec ) = 0.19571E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6480
1.7928 0.6238 0.6238 0.2933 0.2933 0.2608
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37004.79465125
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 201.85024574
PAW double counting = 42239.95677942 -41576.80223707
entropy T*S EENTRO = -0.00578115
eigenvalues EBANDS = -2150.58455161
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -112.51520406 eV
energy without entropy = -112.50942291 energy(sigma->0) = -112.51327701
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) : 0.3828429E+01 (-0.2699100E+01)
number of electron 298.9999955 magnetization 0.3172749
augmentation part -7.2184752 magnetization 0.2511963
Broyden mixing:
rms(total) = 0.13049E+01 rms(broyden)= 0.12997E+01
rms(prec ) = 0.14327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6106
1.8100 0.6114 0.6114 0.4430 0.2867 0.2867 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37086.21934377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.99896953
PAW double counting = 44065.69167941 -43403.03390325
entropy T*S EENTRO = 0.01113953
eigenvalues EBANDS = -2066.00030869
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -108.68677538 eV
energy without entropy = -108.69791491 energy(sigma->0) = -108.69048855
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4086
total energy-change (2. order) : 0.1098516E+01 (-0.9408943E+00)
number of electron 298.9999900 magnetization 0.3095759
augmentation part -7.2896148 magnetization 0.2292767
Broyden mixing:
rms(total) = 0.11271E+01 rms(broyden)= 0.11248E+01
rms(prec ) = 0.12361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
1.8076 0.7742 0.5218 0.5218 0.3126 0.3126 0.2278 0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37072.79029170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.05501091
PAW double counting = 44471.66826401 -43809.00441422
entropy T*S EENTRO = 0.01703670
eigenvalues EBANDS = -2078.39885685
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.58825929 eV
energy without entropy = -107.60529600 energy(sigma->0) = -107.59393820
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4473
total energy-change (2. order) : 0.3157205E-01 (-0.4207317E+00)
number of electron 298.9999932 magnetization 0.2968006
augmentation part -7.1348785 magnetization 0.2281867
Broyden mixing:
rms(total) = 0.95277E+00 rms(broyden)= 0.95140E+00
rms(prec ) = 0.12038E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5880
1.7450 0.8062 0.8062 0.4948 0.4948 0.2839 0.2502 0.2502 0.1609
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37087.26962501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.93286811
PAW double counting = 44559.94336014 -43897.24116720
entropy T*S EENTRO = 0.04228970
eigenvalues EBANDS = -2063.82940484
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.55668724 eV
energy without entropy = -107.59897694 energy(sigma->0) = -107.57078381
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3807
total energy-change (2. order) : 0.3973251E-01 (-0.1526093E+01)
number of electron 298.9999931 magnetization 0.2910998
augmentation part -7.1936478 magnetization -0.0287597
Broyden mixing:
rms(total) = 0.83814E+00 rms(broyden)= 0.83699E+00
rms(prec ) = 0.10204E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6136
1.9049 1.0330 1.0330 0.4889 0.4889 0.2790 0.2790 0.2722 0.1785 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37055.30751258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.79412168
PAW double counting = 44526.16497635 -43863.43973102
entropy T*S EENTRO = 0.03437810
eigenvalues EBANDS = -2095.62817911
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.51695474 eV
energy without entropy = -107.55133284 energy(sigma->0) = -107.52841410
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.2959671E+00 (-0.3813670E+00)
number of electron 298.9999937 magnetization 0.2786022
augmentation part -7.0265090 magnetization 0.3645436
Broyden mixing:
rms(total) = 0.13732E+01 rms(broyden)= 0.13671E+01
rms(prec ) = 0.16091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5919
1.8184 1.1572 1.1572 0.4973 0.4973 0.3877 0.2401 0.2401 0.2411 0.1375
0.1375
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37086.97851863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.68390472
PAW double counting = 44708.53081955 -44045.83394940
entropy T*S EENTRO = -0.04456329
eigenvalues EBANDS = -2064.03560667
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.81292187 eV
energy without entropy = -107.76835858 energy(sigma->0) = -107.79806744
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4374
total energy-change (2. order) : 0.6722167E+00 (-0.7155584E+00)
number of electron 298.9999928 magnetization 0.2850594
augmentation part -7.0103871 magnetization -0.2937424
Broyden mixing:
rms(total) = 0.64318E+00 rms(broyden)= 0.63854E+00
rms(prec ) = 0.74265E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5741
1.7874 1.2058 1.2058 0.5075 0.5075 0.4327 0.2625 0.2625 0.2307 0.2307
0.1523 0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37066.03736949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 202.84911197
PAW double counting = 44720.40867025 -44057.73484720
entropy T*S EENTRO = -0.03726988
eigenvalues EBANDS = -2084.45399262
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.14070513 eV
energy without entropy = -107.10343524 energy(sigma->0) = -107.12828183
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.1792349E+00 (-0.9403509E-01)
number of electron 298.9999929 magnetization 0.2871675
augmentation part -7.0347258 magnetization -0.0548136
Broyden mixing:
rms(total) = 0.34351E+00 rms(broyden)= 0.34217E+00
rms(prec ) = 0.42867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6074
2.0136 1.2649 1.2649 0.5878 0.5878 0.4630 0.4630 0.2543 0.2543 0.2614
0.2190 0.1457 0.1161
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37069.61445339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.14885593
PAW double counting = 44703.22436752 -44040.59739027
entropy T*S EENTRO = -0.03993734
eigenvalues EBANDS = -2080.94790450
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.96147019 eV
energy without entropy = -106.92153285 energy(sigma->0) = -106.94815775
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3834
total energy-change (2. order) :-0.3378367E-01 (-0.7826302E-01)
number of electron 298.9999927 magnetization 0.2579042
augmentation part -7.1977902 magnetization 1.1437201
Broyden mixing:
rms(total) = 0.37091E+00 rms(broyden)= 0.36984E+00
rms(prec ) = 0.40688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5747
1.9972 1.2727 1.2727 0.5830 0.5830 0.4706 0.4706 0.2556 0.2556 0.2720
0.2132 0.1531 0.1152 0.1319
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37080.07800401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.53668590
PAW double counting = 44787.08515358 -44124.53474616
entropy T*S EENTRO = -0.04626174
eigenvalues EBANDS = -2070.82307329
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.99525387 eV
energy without entropy = -106.94899213 energy(sigma->0) = -106.97983329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 3249
total energy-change (2. order) :-0.1277207E+00 (-0.4260726E-01)
number of electron 298.9999927 magnetization 0.2638838
augmentation part -7.1137208 magnetization 1.5304289
Broyden mixing:
rms(total) = 0.36436E+00 rms(broyden)= 0.36369E+00
rms(prec ) = 0.38812E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5699
2.0458 1.3316 1.3316 0.5797 0.5797 0.4913 0.4913 0.2223 0.2581 0.2581
0.2793 0.2099 0.2099 0.1449 0.1155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37080.42470533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.54009513
PAW double counting = 44750.68185695 -44088.12194771
entropy T*S EENTRO = -0.04329571
eigenvalues EBANDS = -2070.61996980
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.12297461 eV
energy without entropy = -107.07967890 energy(sigma->0) = -107.10854271
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3276
total energy-change (2. order) : 0.1555865E-01 (-0.3425217E-02)
number of electron 298.9999927 magnetization 0.2698238
augmentation part -7.1066857 magnetization 1.4641648
Broyden mixing:
rms(total) = 0.37264E+00 rms(broyden)= 0.37260E+00
rms(prec ) = 0.39955E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5342
2.0476 1.3308 1.3308 0.5797 0.5797 0.4912 0.4912 0.1921 0.2580 0.2580
0.2786 0.2099 0.2099 0.1450 0.1155 0.0291
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37080.64626276
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.54005989
PAW double counting = 44756.60073702 -44094.04171443
entropy T*S EENTRO = -0.04755177
eigenvalues EBANDS = -2070.37767576
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.10741596 eV
energy without entropy = -107.05986419 energy(sigma->0) = -107.09156537
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3726
total energy-change (2. order) : 0.2511684E-01 (-0.9356539E-03)
number of electron 298.9999927 magnetization 0.2613857
augmentation part -7.1056088 magnetization 1.3910483
Broyden mixing:
rms(total) = 0.35361E+00 rms(broyden)= 0.35356E+00
rms(prec ) = 0.38186E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5344
2.0398 1.3142 1.3142 0.5818 0.5818 0.4841 0.4841 0.2842 0.2806 0.2806
0.2562 0.2562 0.2641 0.2010 0.2010 0.1456 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37080.71392581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.55184748
PAW double counting = 44754.15868809 -44091.60045659
entropy T*S EENTRO = -0.04969056
eigenvalues EBANDS = -2070.29375359
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.08229912 eV
energy without entropy = -107.03260857 energy(sigma->0) = -107.06573560
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) :-0.1831170E-01 (-0.8426613E-02)
number of electron 298.9999927 magnetization 0.2703297
augmentation part -7.1409929 magnetization 1.2792888
Broyden mixing:
rms(total) = 0.36203E+00 rms(broyden)= 0.36151E+00
rms(prec ) = 0.39192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5383
2.0443 1.3293 1.3293 0.5986 0.5986 0.3982 0.4776 0.4776 0.3841 0.3841
0.2503 0.2549 0.2549 0.2535 0.2129 0.1797 0.1460 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37080.75177175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.59337733
PAW double counting = 44741.44584228 -44078.88870614
entropy T*S EENTRO = -0.04222759
eigenvalues EBANDS = -2070.32211681
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.10061082 eV
energy without entropy = -107.05838323 energy(sigma->0) = -107.08653496
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3141
total energy-change (2. order) : 0.1622803E-01 (-0.2888887E-02)
number of electron 298.9999926 magnetization 0.2706754
augmentation part -7.1710009 magnetization 1.3345908
Broyden mixing:
rms(total) = 0.37488E+00 rms(broyden)= 0.37480E+00
rms(prec ) = 0.41131E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5110
2.0453 1.3293 1.3293 0.6009 0.6009 0.3801 0.4789 0.4789 0.3797 0.3797
0.2413 0.2549 0.2549 0.2530 0.2135 0.1790 0.1460 0.1154 0.0476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37081.21734187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.60392075
PAW double counting = 44740.80461658 -44078.25172735
entropy T*S EENTRO = -0.03872280
eigenvalues EBANDS = -2069.85011996
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.08438279 eV
energy without entropy = -107.04565999 energy(sigma->0) = -107.07147519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 3159
total energy-change (2. order) :-0.1526989E-01 (-0.3988057E-03)
number of electron 298.9999926 magnetization 0.2477201
augmentation part -7.1819917 magnetization 1.3151816
Broyden mixing:
rms(total) = 0.38943E+00 rms(broyden)= 0.38942E+00
rms(prec ) = 0.42677E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5440
2.0417 1.3062 1.3062 0.5649 0.5824 0.5824 0.6001 0.6001 0.5000 0.5000
0.2628 0.3065 0.3065 0.2571 0.2571 0.2494 0.2202 0.1749 0.1461 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37081.29772048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.60144765
PAW double counting = 44743.38695737 -44080.83514214
entropy T*S EENTRO = -0.03460872
eigenvalues EBANDS = -2069.78557822
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.09965268 eV
energy without entropy = -107.06504396 energy(sigma->0) = -107.08811644
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3375
total energy-change (2. order) : 0.7694316E-02 (-0.1759012E-01)
number of electron 298.9999927 magnetization 0.2262940
augmentation part -7.2283905 magnetization 1.4133752
Broyden mixing:
rms(total) = 0.42605E+00 rms(broyden)= 0.42525E+00
rms(prec ) = 0.47296E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5282
2.0435 1.3042 1.3042 0.5632 0.6134 0.6134 0.6066 0.6066 0.5058 0.5058
0.2623 0.3267 0.3267 0.2562 0.2562 0.2486 0.2187 0.1756 0.1461 0.1154
0.0930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37080.78229409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.71280372
PAW double counting = 44739.84142863 -44077.29334817
entropy T*S EENTRO = -0.03107998
eigenvalues EBANDS = -2070.40446033
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.09195836 eV
energy without entropy = -107.06087838 energy(sigma->0) = -107.08159837
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3330
total energy-change (2. order) :-0.3309314E-01 (-0.1078405E-01)
number of electron 298.9999927 magnetization 0.2255035
augmentation part -7.1968162 magnetization 1.3306489
Broyden mixing:
rms(total) = 0.40288E+00 rms(broyden)= 0.40252E+00
rms(prec ) = 0.44031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5574
2.0389 1.3085 1.3085 0.6852 0.8156 0.8156 0.4227 0.5962 0.5962 0.5458
0.5458 0.2620 0.3559 0.3559 0.2563 0.2563 0.2458 0.2088 0.2088 0.1154
0.1462 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37080.87259903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.74244195
PAW double counting = 44739.47246999 -44076.92533928
entropy T*S EENTRO = -0.03610858
eigenvalues EBANDS = -2070.37090840
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.12505150 eV
energy without entropy = -107.08894292 energy(sigma->0) = -107.11301531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) : 0.5198410E-01 (-0.5396676E-02)
number of electron 298.9999928 magnetization 0.2209364
augmentation part -7.1574487 magnetization 1.2059743
Broyden mixing:
rms(total) = 0.37022E+00 rms(broyden)= 0.37006E+00
rms(prec ) = 0.40750E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5785
2.0771 1.3126 1.3126 0.8229 0.9501 0.9501 0.4898 0.6688 0.6688 0.5383
0.5383 0.2620 0.3941 0.3941 0.2564 0.2564 0.3003 0.2429 0.2180 0.2180
0.1728 0.1462 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37079.98631766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.74223920
PAW double counting = 44734.20619749 -44071.65448752
entropy T*S EENTRO = -0.05922344
eigenvalues EBANDS = -2071.18646731
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.07306740 eV
energy without entropy = -107.01384395 energy(sigma->0) = -107.05332625
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.4761778E-01 (-0.3078043E-01)
number of electron 298.9999926 magnetization 0.2304060
augmentation part -7.2512970 magnetization 1.1573056
Broyden mixing:
rms(total) = 0.47400E+00 rms(broyden)= 0.47223E+00
rms(prec ) = 0.52393E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5918
2.1551 1.3703 1.3703 1.0119 0.9638 0.9638 0.6748 0.6748 0.5066 0.4295
0.5416 0.5416 0.2618 0.3940 0.3940 0.3276 0.2564 0.2564 0.2444 0.2151
0.2151 0.1726 0.1462 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37082.24754531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.83299403
PAW double counting = 44760.05371530 -44097.52114521
entropy T*S EENTRO = -0.03313896
eigenvalues EBANDS = -2069.07055688
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.12068518 eV
energy without entropy = -107.08754622 energy(sigma->0) = -107.10963886
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 3204
total energy-change (2. order) :-0.4888591E-02 (-0.7470707E-02)
number of electron 298.9999926 magnetization 0.2256292
augmentation part -7.2787309 magnetization 1.2247381
Broyden mixing:
rms(total) = 0.51890E+00 rms(broyden)= 0.51881E+00
rms(prec ) = 0.58610E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6085
2.1208 1.3043 1.3602 1.3602 1.0761 1.0761 0.6287 0.4816 0.7018 0.7018
0.5493 0.5493 0.2619 0.4072 0.4072 0.3225 0.2566 0.2566 0.2821 0.2460
0.2136 0.2136 0.1154 0.1462 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37083.36944959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.80939345
PAW double counting = 44778.99561362 -44116.46934259
entropy T*S EENTRO = -0.01987219
eigenvalues EBANDS = -2067.93690833
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.12557377 eV
energy without entropy = -107.10570158 energy(sigma->0) = -107.11894971
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) : 0.5366628E-01 (-0.2371706E-01)
number of electron 298.9999925 magnetization 0.2172932
augmentation part -7.2477533 magnetization 0.9989420
Broyden mixing:
rms(total) = 0.39447E+00 rms(broyden)= 0.39386E+00
rms(prec ) = 0.44188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6144
2.1086 1.2842 1.4018 1.4018 1.1034 1.1034 0.6137 0.7408 0.7408 0.4850
0.5521 0.5521 0.2619 0.4682 0.4682 0.3726 0.3726 0.3216 0.2565 0.2565
0.2447 0.2144 0.2144 0.1154 0.1462 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37081.34757665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.78803858
PAW double counting = 44766.64199355 -44104.10871909
entropy T*S EENTRO = -0.02984514
eigenvalues EBANDS = -2069.88079059
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.07190749 eV
energy without entropy = -107.04206235 energy(sigma->0) = -107.06195911
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) :-0.1014968E+00 (-0.2701458E-01)
number of electron 298.9999926 magnetization 0.2105129
augmentation part -7.2872800 magnetization 0.8799272
Broyden mixing:
rms(total) = 0.50439E+00 rms(broyden)= 0.50399E+00
rms(prec ) = 0.56779E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6162
2.1189 1.2917 1.4350 1.4350 1.1194 1.1194 0.6914 0.7474 0.7474 0.4829
0.4190 0.5535 0.5535 0.2619 0.4908 0.4908 0.3691 0.3691 0.3199 0.2565
0.2565 0.2448 0.2143 0.2143 0.1154 0.1462 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37082.07355372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.88363905
PAW double counting = 44710.65058085 -44048.11885655
entropy T*S EENTRO = 0.00852456
eigenvalues EBANDS = -2069.38873034
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.17340429 eV
energy without entropy = -107.18192885 energy(sigma->0) = -107.17624581
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3114
total energy-change (2. order) : 0.9440536E-02 (-0.2731289E-02)
number of electron 298.9999925 magnetization 0.1954872
augmentation part -7.3027059 magnetization 0.9912668
Broyden mixing:
rms(total) = 0.54670E+00 rms(broyden)= 0.54664E+00
rms(prec ) = 0.61466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6263
2.1277 1.2755 1.4987 1.4987 1.1377 1.1377 0.9235 0.5830 0.4879 0.7453
0.7453 0.2619 0.5594 0.5594 0.5242 0.5242 0.3794 0.3794 0.3244 0.2565
0.2565 0.1154 0.1462 0.1726 0.2142 0.2142 0.2443 0.2443
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37081.73992336
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.88293275
PAW double counting = 44716.96654239 -44054.43359077
entropy T*S EENTRO = 0.01059909
eigenvalues EBANDS = -2069.71551570
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.16396376 eV
energy without entropy = -107.17456284 energy(sigma->0) = -107.16749678
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 3258
total energy-change (2. order) : 0.5656193E-01 (-0.5117078E-02)
number of electron 298.9999925 magnetization 0.1661958
augmentation part -7.2788000 magnetization 1.0937273
Broyden mixing:
rms(total) = 0.48657E+00 rms(broyden)= 0.48648E+00
rms(prec ) = 0.55461E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6461
2.1698 1.4460 1.4530 1.4530 1.2303 1.2303 0.8939 0.8755 0.8755 0.5925
0.4869 0.6343 0.6343 0.5510 0.5510 0.2619 0.3986 0.3986 0.3754 0.2565
0.2565 0.3173 0.2862 0.1154 0.2448 0.1462 0.2142 0.2142 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37082.03795954
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.89421566
PAW double counting = 44714.42885547 -44051.89404561
entropy T*S EENTRO = 0.00676941
eigenvalues EBANDS = -2069.37022905
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.10740182 eV
energy without entropy = -107.11417123 energy(sigma->0) = -107.10965829
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 3285
total energy-change (2. order) :-0.1242688E-01 (-0.3763862E-01)
number of electron 298.9999927 magnetization 0.1639096
augmentation part -7.2996869 magnetization 1.1135407
Broyden mixing:
rms(total) = 0.38625E+00 rms(broyden)= 0.38513E+00
rms(prec ) = 0.45581E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
2.1592 1.4348 1.4716 1.4716 1.2400 1.2400 0.8826 0.8468 0.8468 0.5892
0.4869 0.6574 0.6574 0.5505 0.5505 0.2619 0.4236 0.4236 0.3551 0.3551
0.3270 0.2565 0.2565 0.1154 0.1462 0.1726 0.2142 0.2142 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37082.83245389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.03917411
PAW double counting = 44664.72717722 -44002.20902634
entropy T*S EENTRO = 0.01430187
eigenvalues EBANDS = -2068.72399354
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.11982870 eV
energy without entropy = -107.13413058 energy(sigma->0) = -107.12459600
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 3123
total energy-change (2. order) :-0.8089745E-01 (-0.1240931E-01)
number of electron 298.9999927 magnetization 0.1617530
augmentation part -7.2362452 magnetization 1.2499325
Broyden mixing:
rms(total) = 0.33234E+00 rms(broyden)= 0.33210E+00
rms(prec ) = 0.39864E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6161
2.1597 1.4329 1.4710 1.4710 1.2398 1.2398 0.8815 0.8454 0.8454 0.5891
0.4869 0.6578 0.6578 0.5503 0.5503 0.2619 0.4226 0.4226 0.3528 0.3528
0.3274 0.2565 0.2565 0.1154 0.1462 0.1726 0.2142 0.2142 0.2445 0.2404
0.0188
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 25379.65936796
-Hartree energ DENC = -37082.58568541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.93637199
PAW double counting = 44647.71458113 -43985.18721640
entropy T*S EENTRO = 0.01536545
eigenvalues EBANDS = -2068.95913476
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -107.20072615 eV
energy without entropy = -107.21609161 energy(sigma->0) = -107.20584797
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------