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 23:06:08
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 0.973 0.460 0.164- 41 0.90 3 1.22 23 2.19
2 0.266 0.709 0.850- 55 1.34 21 1.95
3 0.064 0.478 0.246- 41 0.98 1 1.22 31 2.37 20 2.61
4 0.830 0.737 0.353- 57 1.73
5 0.006 0.239 0.431- 74 1.46 25 2.29 6 2.29 16 2.33
6 0.256 0.239 0.316- 74 1.21 44 1.95 5 2.29 24 2.29 8 2.33
7 0.006 0.312 0.062- 8 2.34 27 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- 13 2.09 10 2.34 29 2.34 16 2.37
10 0.256 0.388 0.312- 9 2.34 28 2.34 8 2.37
11 0.764 0.467 0.628- 32 1.84 13 2.30 33 2.54
12 0.773 0.537 0.348- 40 1.97
13 0.033 0.428 0.604- 9 2.09 11 2.30
14 0.909 0.217 0.877- 70 1.28 35 1.45
15 0.256 0.239 0.816- 34 2.29 17 2.33 30 2.58
16 0.006 0.312 0.562- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.256 0.312 0.686- 30 1.77 15 2.33 16 2.34 19 2.37
18 0.006 0.388 0.936- 39 1.36 38 2.34 19 2.34 7 2.37
19 0.256 0.388 0.812- 39 1.12 63 1.24 30 1.36 33 2.32 18 2.34 37 2.34 17 2.37
20 0.376 0.466 0.154- 31 0.45 48 1.29 23 2.41 3 2.61
21 0.186 0.640 0.907- 47 1.84 2 1.95
22 0.657 0.366 0.160- 66 1.31 62 1.49 27 1.60 29 1.89 26 2.09 23 2.58
23 0.690 0.467 0.139- 48 1.28 1 2.19 20 2.41 22 2.58
24 0.506 0.239 0.431- 6 2.29 25 2.29
25 0.756 0.239 0.316- 5 2.29 24 2.29 27 2.33
26 0.506 0.312 0.062- 22 2.09 34 2.33 27 2.34 8 2.34 37 2.37
27 0.756 0.312 0.186- 22 1.60 25 2.33 7 2.34 26 2.34 29 2.37
28 0.506 0.388 0.436- 10 2.34 29 2.34 32 2.43
29 0.756 0.388 0.312- 22 1.89 9 2.34 28 2.34 27 2.37
30 0.319 0.339 0.830- 63 0.61 19 1.36 17 1.77 39 2.13 37 2.23 15 2.58
31 0.333 0.476 0.139- 20 0.45 48 1.62 41 1.94 3 2.37
32 0.532 0.452 0.603- 56 1.25 33 1.74 11 1.84 28 2.43
33 0.522 0.423 0.749- 32 1.74 56 2.04 38 2.11 37 2.21 19 2.32 11 2.54
34 0.506 0.239 0.931- 53 1.79 35 2.29 15 2.29 26 2.33
35 0.756 0.239 0.816- 14 1.45 34 2.29 36 2.33
36 0.756 0.312 0.686- 35 2.33 16 2.34 38 2.37
37 0.506 0.388 0.936- 65 1.23 66 1.63 33 2.21 30 2.23 19 2.34 38 2.34 26 2.37
38 0.756 0.388 0.812- 33 2.11 18 2.34 37 2.34 36 2.37
39 0.118 0.397 0.839- 19 1.12 18 1.36 30 2.13
40 0.763 0.614 0.357- 42 1.84 12 1.97
41 0.082 0.472 0.157- 1 0.90 3 0.98 31 1.94
42 0.607 0.623 0.484- 40 1.84
43 0.816 0.879 0.807-
44 0.450 0.212 0.219- 6 1.95
45 0.996 0.651 0.181-
46 0.171 0.594 0.202-
47 0.047 0.583 0.947- 21 1.84
48 0.537 0.478 0.178- 23 1.28 20 1.29 31 1.62
49 0.818 0.163 0.561-
50 0.212 0.082 0.326- 52 1.34
51 0.091 0.156 0.047-
52 0.350 0.063 0.265- 50 1.34
53 0.481 0.187 0.041- 34 1.79
54 0.501 0.107 0.865-
55 0.175 0.726 0.751- 2 1.34
56 0.380 0.467 0.628- 32 1.25 33 2.04
57 0.708 0.704 0.461- 4 1.73
58 0.762 0.796 0.153-
59 0.452 0.643 0.285-
60 0.359 0.529 0.804-
61 0.517 0.611 0.692-
62 0.683 0.407 0.061- 66 0.77 22 1.49
63 0.273 0.347 0.872- 30 0.61 19 1.24
64 0.011 0.392 0.110-
65 0.464 0.378 0.042- 37 1.23
66 0.652 0.379 0.043- 62 0.77 22 1.31 37 1.63
67 0.095 0.801 0.374-
68 0.655 0.144 0.442-
69 0.129 0.008 0.420-
70 0.934 0.186 0.969- 14 1.28
71 0.058 0.180 0.275-
72 0.279 0.139 0.040-
73 0.632 0.138 0.779-
74 0.116 0.260 0.333- 6 1.21 5 1.46
75 0.676 0.137 0.308-
-----------------------------------------------------------------------------
| |
| 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)
0.973268080 0.459615540 0.163930310
0.265636270 0.708645140 0.850175390
0.063824530 0.477877890 0.246011890
0.830400990 0.736964980 0.352697120
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
0.764280030 0.467209390 0.627624410
0.773466580 0.536928180 0.347901030
0.032576830 0.427544840 0.603578680
0.908761060 0.217068490 0.876576900
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
0.376181430 0.466485560 0.154238540
0.186260410 0.639653200 0.906888010
0.656960290 0.366354430 0.160447730
0.690307590 0.467496660 0.139353140
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
0.318578710 0.338648360 0.830035010
0.333103700 0.476405210 0.138865390
0.531829580 0.451603710 0.603430380
0.522292310 0.422934810 0.749084830
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
0.117710440 0.396645080 0.839443090
0.762950510 0.614462890 0.356880820
0.081765780 0.472411720 0.157491510
0.607346500 0.623281520 0.484397420
0.816277390 0.879459210 0.806899450
0.450180870 0.211974220 0.218626720
0.996408780 0.650931410 0.180842530
0.171369240 0.594237770 0.201805980
0.047393810 0.583004960 0.947060220
0.536828600 0.478024380 0.178083510
0.818110120 0.163130600 0.560859440
0.211729930 0.082410100 0.325718620
0.091005500 0.156166080 0.047449500
0.349664070 0.063442330 0.264707050
0.480656990 0.186703410 0.040756000
0.500866420 0.107097310 0.865431150
0.175117120 0.725562690 0.751474490
0.380031290 0.466972510 0.627856960
0.707708110 0.703534820 0.460969720
0.761593640 0.795782400 0.153394820
0.451802700 0.643007020 0.285181910
0.359464280 0.529070500 0.803981880
0.516514210 0.610758250 0.691518120
0.683399150 0.406563920 0.061462000
0.273218990 0.347058850 0.872332310
0.011078980 0.391704810 0.110331730
0.463883780 0.378476360 0.042385620
0.651992360 0.378967400 0.043018120
0.095407080 0.801066670 0.374478000
0.654926060 0.144167820 0.442314720
0.128643810 0.008063700 0.420159950
0.934404490 0.186382820 0.968939640
0.057814220 0.179711400 0.274713060
0.278646430 0.139163780 0.039750500
0.631548590 0.138346320 0.778634780
0.115590190 0.259579420 0.332696210
0.676415010 0.137155750 0.307563410
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)
0.97326808 0.45961554 0.16393031
0.26563627 0.70864514 0.85017539
0.06382453 0.47787789 0.24601189
0.83040099 0.73696498 0.35269712
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
0.76428003 0.46720939 0.62762441
0.77346658 0.53692818 0.34790103
0.03257683 0.42754484 0.60357868
0.90876106 0.21706849 0.87657690
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
0.37618143 0.46648556 0.15423854
0.18626041 0.63965320 0.90688801
0.65696029 0.36635443 0.16044773
0.69030759 0.46749666 0.13935314
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
0.31857871 0.33864836 0.83003501
0.33310370 0.47640521 0.13886539
0.53182958 0.45160371 0.60343038
0.52229231 0.42293481 0.74908483
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
0.11771044 0.39664508 0.83944309
0.76295051 0.61446289 0.35688082
0.08176578 0.47241172 0.15749151
0.60734650 0.62328152 0.48439742
0.81627739 0.87945921 0.80689945
0.45018087 0.21197422 0.21862672
0.99640878 0.65093141 0.18084253
0.17136924 0.59423777 0.20180598
0.04739381 0.58300496 0.94706022
0.53682860 0.47802438 0.17808351
0.81811012 0.16313060 0.56085944
0.21172993 0.08241010 0.32571862
0.09100550 0.15616608 0.04744950
0.34966407 0.06344233 0.26470705
0.48065699 0.18670341 0.04075600
0.50086642 0.10709731 0.86543115
0.17511712 0.72556269 0.75147449
0.38003129 0.46697251 0.62785696
0.70770811 0.70353482 0.46096972
0.76159364 0.79578240 0.15339482
0.45180270 0.64300702 0.28518191
0.35946428 0.52907050 0.80398188
0.51651421 0.61075825 0.69151812
0.68339915 0.40656392 0.06146200
0.27321899 0.34705885 0.87233231
0.01107898 0.39170481 0.11033173
0.46388378 0.37847636 0.04238562
0.65199236 0.37896740 0.04301812
0.09540708 0.80106667 0.37447800
0.65492606 0.14416782 0.44231472
0.12864381 0.00806370 0.42015995
0.93440449 0.18638282 0.96893964
0.05781422 0.17971140 0.27471306
0.27864643 0.13916378 0.03975050
0.63154859 0.13834632 0.77863478
0.11559019 0.25957942 0.33269621
0.67641501 0.13715575 0.30756341
position of ions in cartesian coordinates (Angst):
7.45825062 11.64031509 1.77655539
2.03559730 17.94728854 9.21357175
0.48909376 12.10283102 2.66609482
6.36344583 18.66452248 3.82227039
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
5.85675430 11.83263845 6.80172891
5.92715175 13.59835047 3.77029392
0.24963951 10.82808613 6.54113909
6.96392688 5.49751999 9.49969178
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
2.88271592 11.81430659 1.67152316
1.42733215 16.19998487 9.82818116
5.03435240 9.27836557 1.73881377
5.28989609 11.83991391 1.51020621
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
2.44130051 8.57667610 8.99530521
2.55260696 12.06553363 1.50492034
4.07546325 11.43740588 6.53953192
4.00237820 10.71133159 8.11802706
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
0.90202687 10.04551263 9.09726302
5.84656605 15.56201004 3.86761024
0.62657935 11.96439370 1.70677644
4.65415696 15.78535243 5.24954078
6.25521527 22.27335984 8.74457913
3.44978102 5.36850149 2.36931461
7.63558012 16.48561908 1.95983752
1.31321962 15.04978461 2.18702387
0.36318351 14.76530022 10.26353784
4.11377124 12.10654105 1.92993730
6.26925966 4.13147820 6.07817957
1.62250763 2.08713467 3.52989737
0.69738425 3.95509338 0.51422257
2.67951073 1.60675314 2.86869912
3.68332258 4.72848790 0.44168337
3.83818946 2.71236789 9.37890238
1.34194000 18.37574580 8.14392443
2.91221778 11.82663918 6.80424912
5.42323802 17.81786356 4.99564871
5.83616822 20.15414422 1.66237955
3.46220927 16.28492439 3.09059051
2.75461072 13.39934530 8.71296067
3.95810004 15.46818559 7.49416166
5.23695603 10.29671915 0.66607967
2.09370444 8.78968185 9.45369205
0.08489933 9.92039436 1.19569364
3.55478779 9.58536799 0.45934398
4.99628265 9.59780417 0.46619855
0.73111399 20.28797470 4.05831545
5.01876389 3.65122304 4.79347962
0.98581038 0.20422288 4.55338262
7.16043505 4.72036858 10.50065080
0.44303615 4.55140686 2.97713686
2.13529546 3.52448973 0.43078650
4.83962000 3.50378657 8.43826756
0.88577918 6.57416031 3.60551533
5.18343586 3.47363396 3.33314464
--------------------------------------------------------------------------------------------------------
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 477785. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 8417. 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 2362
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 : 3150
total energy-change (2. order) : 0.2568285E+04 (-0.1032028E+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 = 16880.13376818
-Hartree energ DENC = -27457.45722069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.29289759
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.00250217
eigenvalues EBANDS = -499.54484804
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2568.28502940 eV
energy without entropy = 2568.28753157 energy(sigma->0) = 2568.28586346
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) :-0.2002410E+04 (-0.1933370E+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 = 16880.13376818
-Hartree energ DENC = -27457.45722069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.29289759
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = 0.00335400
eigenvalues EBANDS = -2501.96031251
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 565.87542110 eV
energy without entropy = 565.87206710 energy(sigma->0) = 565.87430310
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 3906
total energy-change (2. order) :-0.3328043E+03 (-0.3118186E+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 = 16880.13376818
-Hartree energ DENC = -27457.45722069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.29289759
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.01092098
eigenvalues EBANDS = -2834.75031647
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 233.07114216 eV
energy without entropy = 233.08206314 energy(sigma->0) = 233.07478248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4608
total energy-change (2. order) :-0.2539503E+02 (-0.2466453E+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 = 16880.13376818
-Hartree energ DENC = -27457.45722069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.29289759
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02352844
eigenvalues EBANDS = -2860.13274270
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 207.67610847 eV
energy without entropy = 207.69963691 energy(sigma->0) = 207.68395129
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4275
total energy-change (2. order) :-0.9779429E+00 (-0.9605049E+00)
number of electron 299.0000027 magnetization 0.4115767
augmentation part -5.3590591 magnetization 0.3276214
Broyden mixing:
rms(total) = 0.84203E+02 rms(broyden)= 0.84203E+02
rms(prec ) = 0.84257E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27457.45722069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 170.29289759
PAW double counting = 10239.95902789 -9563.30171726
entropy T*S EENTRO = -0.02166980
eigenvalues EBANDS = -2861.11254428
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 206.69816553 eV
energy without entropy = 206.71983533 energy(sigma->0) = 206.70538880
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.2630627E+02 (-0.6648338E+02)
number of electron 299.0000083 magnetization 0.3750504
augmentation part -9.6305405 magnetization 0.3039183
Broyden mixing:
rms(total) = 0.15239E+02 rms(broyden)= 0.15236E+02
rms(prec ) = 0.15668E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
1.1405
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -28159.34364565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 198.19608469
PAW double counting = 562418.66057350 -561755.73268652
entropy T*S EENTRO = -0.00683398
eigenvalues EBANDS = -2147.10844581
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 233.00443831 eV
energy without entropy = 233.01127228 energy(sigma->0) = 233.00671630
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4455
total energy-change (2. order) :-0.1272447E+03 (-0.8652089E+02)
number of electron 299.0000009 magnetization 0.3541577
augmentation part -7.3054526 magnetization 0.2093310
Broyden mixing:
rms(total) = 0.28426E+02 rms(broyden)= 0.28425E+02
rms(prec ) = 0.29044E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
1.5936 0.4916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27825.95095756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 187.82071875
PAW double counting = 735368.13059961 -734706.41486187
entropy T*S EENTRO = -0.00492193
eigenvalues EBANDS = -2596.16023889
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 105.75973018 eV
energy without entropy = 105.76465211 energy(sigma->0) = 105.76137082
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4842
total energy-change (2. order) : 0.2517989E+02 (-0.1237022E+03)
number of electron 299.0000081 magnetization 0.3390745
augmentation part -4.7998347 magnetization 0.3025901
Broyden mixing:
rms(total) = 0.20720E+02 rms(broyden)= 0.20720E+02
rms(prec ) = 0.21814E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8643
1.7470 0.4229 0.4229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27951.00184379
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 188.54908224
PAW double counting = 1090380.79481567 -1089721.12845208
entropy T*S EENTRO = -0.01048265
eigenvalues EBANDS = -2444.60289371
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 130.93961776 eV
energy without entropy = 130.95010041 energy(sigma->0) = 130.94311198
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) : 0.1085559E+03 (-0.6273189E+02)
number of electron 299.0000020 magnetization 0.3343782
augmentation part -3.6291898 magnetization 0.1179296
Broyden mixing:
rms(total) = 0.14406E+02 rms(broyden)= 0.14405E+02
rms(prec ) = 0.14819E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7439
1.8069 0.4012 0.4012 0.3663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27840.37835418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 193.73742586
PAW double counting = 1257988.74817807 -1257330.59030458
entropy T*S EENTRO = -0.05987252
eigenvalues EBANDS = -2450.30094442
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 239.49552032 eV
energy without entropy = 239.55539284 energy(sigma->0) = 239.51547783
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) : 0.3037741E+02 (-0.1885173E+02)
number of electron 299.0000027 magnetization 0.3226683
augmentation part -4.3635486 magnetization 0.3034636
Broyden mixing:
rms(total) = 0.97243E+01 rms(broyden)= 0.97228E+01
rms(prec ) = 0.10062E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7192
1.7255 0.6027 0.6027 0.4517 0.2135
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27894.64898083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 199.33168399
PAW double counting = 1328303.20913492 -1327646.39459298
entropy T*S EENTRO = 0.04837503
eigenvalues EBANDS = -2370.01208326
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 269.87292896 eV
energy without entropy = 269.82455393 energy(sigma->0) = 269.85680395
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) : 0.2890861E+02 (-0.9673072E+01)
number of electron 299.0000101 magnetization 0.3147777
augmentation part -6.1834774 magnetization 0.2311182
Broyden mixing:
rms(total) = 0.12473E+02 rms(broyden)= 0.12471E+02
rms(prec ) = 0.12661E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6611
1.7761 0.6697 0.6697 0.4322 0.2095 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -28048.99573753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.17963195
PAW double counting = 1320305.50707066 -1319649.64155483
entropy T*S EENTRO = -0.05392596
eigenvalues EBANDS = -2190.55333706
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 298.78153930 eV
energy without entropy = 298.83546526 energy(sigma->0) = 298.79951462
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 3870
total energy-change (2. order) : 0.1401999E+02 (-0.3608468E+01)
number of electron 299.0000057 magnetization 0.2992514
augmentation part -6.8203327 magnetization 0.2832653
Broyden mixing:
rms(total) = 0.10662E+02 rms(broyden)= 0.10661E+02
rms(prec ) = 0.10768E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6560
1.8340 0.7917 0.7917 0.4275 0.2453 0.2509 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -28015.64269122
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.47818480
PAW double counting = 1360705.88247907 -1360050.23071479
entropy T*S EENTRO = -0.04245522
eigenvalues EBANDS = -2210.98266160
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 312.80153312 eV
energy without entropy = 312.84398834 energy(sigma->0) = 312.81568486
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4203
total energy-change (2. order) : 0.2201086E+01 (-0.3777739E+01)
number of electron 299.0000073 magnetization 0.2869634
augmentation part -6.3117199 magnetization 0.1688061
Broyden mixing:
rms(total) = 0.88743E+01 rms(broyden)= 0.88734E+01
rms(prec ) = 0.90744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6891
1.8889 0.9528 0.9528 0.4676 0.4676 0.3831 0.2153 0.1848
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -28014.14871833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.42676497
PAW double counting = 1412344.28847198 -1411688.59236162
entropy T*S EENTRO = -0.01818750
eigenvalues EBANDS = -2210.29274235
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 315.00261923 eV
energy without entropy = 315.02080673 energy(sigma->0) = 315.00868173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4113
total energy-change (2. order) :-0.7758601E+01 (-0.5846496E+01)
number of electron 299.0000100 magnetization 0.2793328
augmentation part -7.5162255 magnetization 0.2307121
Broyden mixing:
rms(total) = 0.87977E+01 rms(broyden)= 0.87966E+01
rms(prec ) = 0.90509E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6509
1.9935 0.9906 0.9906 0.4624 0.4624 0.4364 0.2037 0.1595 0.1595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27965.07016415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.61101571
PAW double counting = 1458443.71975652 -1457788.00299056
entropy T*S EENTRO = 0.04695949
eigenvalues EBANDS = -2267.39995070
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 307.24401838 eV
energy without entropy = 307.19705889 energy(sigma->0) = 307.22836521
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 3321
total energy-change (2. order) : 0.1167146E+02 (-0.6687532E+00)
number of electron 299.0000070 magnetization 0.2602145
augmentation part -6.6576740 magnetization 0.2683672
Broyden mixing:
rms(total) = 0.77023E+01 rms(broyden)= 0.77015E+01
rms(prec ) = 0.78361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6625
2.1024 1.1360 1.1360 0.5033 0.5033 0.4621 0.2169 0.2169 0.2087 0.1390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -28000.68894566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.04168213
PAW double counting = 1505983.94368007 -1505328.27473328
entropy T*S EENTRO = -0.01108634
eigenvalues EBANDS = -2219.43450571
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 318.91548330 eV
energy without entropy = 318.92656964 energy(sigma->0) = 318.91917874
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) :-0.1336045E+01 (-0.1680793E+01)
number of electron 299.0000069 magnetization 0.2367194
augmentation part -7.4654457 magnetization 0.3333172
Broyden mixing:
rms(total) = 0.70623E+01 rms(broyden)= 0.70609E+01
rms(prec ) = 0.73113E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6549
2.1642 1.2519 1.2519 0.5300 0.5300 0.4096 0.2783 0.2783 0.2336 0.1723
0.1036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27974.34731723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 204.56063876
PAW double counting = 1568440.43254219 -1567784.65027456
entropy T*S EENTRO = -0.02240357
eigenvalues EBANDS = -2246.73313887
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 317.57943879 eV
energy without entropy = 317.60184237 energy(sigma->0) = 317.58690665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 3672
total energy-change (2. order) : 0.2003270E+01 (-0.4360106E+00)
number of electron 299.0000069 magnetization 0.1993810
augmentation part -5.7389625 magnetization 0.0899319
Broyden mixing:
rms(total) = 0.44336E+01 rms(broyden)= 0.44320E+01
rms(prec ) = 0.46034E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
1.9915 1.4914 1.4914 0.6803 0.6803 0.3663 0.3663 0.2849 0.2849 0.2151
0.1910 0.1008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27950.26154709
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 203.75140193
PAW double counting = 1616009.12117913 -1615353.14698253
entropy T*S EENTRO = 0.01690096
eigenvalues EBANDS = -2268.23763564
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.58270884 eV
energy without entropy = 319.56580789 energy(sigma->0) = 319.57707519
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4617
total energy-change (2. order) : 0.4267573E+00 (-0.1773142E+01)
number of electron 299.0000074 magnetization 0.1865087
augmentation part -9.0984376 magnetization 0.5661893
Broyden mixing:
rms(total) = 0.53947E+01 rms(broyden)= 0.53913E+01
rms(prec ) = 0.58590E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6463
2.0394 1.5034 1.5034 0.6895 0.6895 0.3823 0.3823 0.3665 0.2277 0.2277
0.1890 0.1141 0.0872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27975.33217721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.53890257
PAW double counting = 1655620.70731338 -1654964.92374206
entropy T*S EENTRO = 0.10611849
eigenvalues EBANDS = -2244.42634106
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 320.00946619 eV
energy without entropy = 319.90334770 energy(sigma->0) = 319.97409336
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 3591
total energy-change (2. order) : 0.2544508E+01 (-0.5534605E+00)
number of electron 299.0000068 magnetization 0.1537321
augmentation part -8.2244371 magnetization 0.5574264
Broyden mixing:
rms(total) = 0.46720E+01 rms(broyden)= 0.46707E+01
rms(prec ) = 0.49354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6279
2.0236 1.5533 1.5533 0.7214 0.7214 0.4154 0.4044 0.4044 0.2249 0.2249
0.1943 0.1226 0.1226 0.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27982.86591102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.39243130
PAW double counting = 1670991.33223393 -1670335.52563418
entropy T*S EENTRO = -0.00968378
eigenvalues EBANDS = -2234.10885418
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.55397416 eV
energy without entropy = 322.56365793 energy(sigma->0) = 322.55720208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4563
total energy-change (2. order) : 0.9113757E+00 (-0.1075492E+01)
number of electron 299.0000072 magnetization 0.1355725
augmentation part -7.8605273 magnetization 0.5492807
Broyden mixing:
rms(total) = 0.32722E+01 rms(broyden)= 0.32708E+01
rms(prec ) = 0.33627E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6000
2.0296 1.5632 1.5632 0.7314 0.7314 0.4236 0.4040 0.4040 0.2256 0.2256
0.1953 0.1599 0.1599 0.1022 0.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27983.60253313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.52767771
PAW double counting = 1696794.17337236 -1696138.32480365
entropy T*S EENTRO = -0.17639462
eigenvalues EBANDS = -2232.47136092
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.46534983 eV
energy without entropy = 323.64174445 energy(sigma->0) = 323.52414804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) :-0.2859325E+00 (-0.2930767E+00)
number of electron 299.0000073 magnetization 0.1161428
augmentation part -8.2057131 magnetization 0.3786442
Broyden mixing:
rms(total) = 0.34195E+01 rms(broyden)= 0.34184E+01
rms(prec ) = 0.36835E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5786
2.0310 1.5767 1.5767 0.7354 0.7354 0.4273 0.3977 0.3977 0.2261 0.2261
0.2273 0.2273 0.1962 0.1011 0.0880 0.0880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27982.08963811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.59489669
PAW double counting = 1708004.48585649 -1707348.63900755
entropy T*S EENTRO = -0.15976471
eigenvalues EBANDS = -2234.35231759
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.17941729 eV
energy without entropy = 323.33918200 energy(sigma->0) = 323.23267220
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) : 0.5050588E-01 (-0.2939082E+00)
number of electron 299.0000073 magnetization 0.0975635
augmentation part -8.4938247 magnetization 0.7329052
Broyden mixing:
rms(total) = 0.34931E+01 rms(broyden)= 0.34924E+01
rms(prec ) = 0.38235E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5613
2.0451 1.5809 1.5809 0.7279 0.7279 0.4180 0.3719 0.3719 0.3323 0.3323
0.2286 0.2286 0.1900 0.1173 0.1065 0.1065 0.0753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27975.93014224
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 205.98120226
PAW double counting = 1718854.58279420 -1718198.68188321
entropy T*S EENTRO = -0.10520245
eigenvalues EBANDS = -2240.95623745
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.22992318 eV
energy without entropy = 323.33512563 energy(sigma->0) = 323.26499066
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 3879
total energy-change (2. order) : 0.6642843E+00 (-0.5719870E+00)
number of electron 299.0000071 magnetization 0.0995606
augmentation part -7.8495174 magnetization 1.4095311
Broyden mixing:
rms(total) = 0.29874E+01 rms(broyden)= 0.29864E+01
rms(prec ) = 0.30766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5530
2.0443 1.6152 1.6152 0.7352 0.7352 0.4653 0.4653 0.4125 0.3507 0.3507
0.2313 0.2313 0.1796 0.1582 0.0931 0.0959 0.0959 0.0787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27975.95918552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.08218689
PAW double counting = 1723378.48150272 -1722722.55285277
entropy T*S EENTRO = -0.09183248
eigenvalues EBANDS = -2240.40500349
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.89420743 eV
energy without entropy = 323.98603991 energy(sigma->0) = 323.92481826
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3699
total energy-change (2. order) :-0.2305712E-01 (-0.8566472E-01)
number of electron 299.0000069 magnetization 0.1077504
augmentation part -7.6395353 magnetization 0.3866699
Broyden mixing:
rms(total) = 0.27573E+01 rms(broyden)= 0.27570E+01
rms(prec ) = 0.28869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5378
2.1150 1.5730 1.5730 0.6883 0.6883 0.5928 0.5928 0.3883 0.3678 0.3678
0.2301 0.2301 0.1947 0.1413 0.1413 0.0961 0.0961 0.0727 0.0678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27975.18030086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.12049330
PAW double counting = 1723714.98039636 -1723059.04165907
entropy T*S EENTRO = -0.09750449
eigenvalues EBANDS = -2241.24966701
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.87115031 eV
energy without entropy = 323.96865480 energy(sigma->0) = 323.90365181
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) : 0.2036352E+00 (-0.5522571E+00)
number of electron 299.0000050 magnetization 0.0853153
augmentation part -8.1886522 magnetization -0.9883924
Broyden mixing:
rms(total) = 0.32094E+01 rms(broyden)= 0.32074E+01
rms(prec ) = 0.35393E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5264
2.1752 1.5132 1.5132 0.7609 0.7609 0.5995 0.5995 0.3714 0.3714 0.2252
0.3160 0.2294 0.2294 0.2204 0.1548 0.1548 0.0954 0.0954 0.0750 0.0677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27978.52254868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.75286541
PAW double counting = 1736860.49449034 -1736204.52956981
entropy T*S EENTRO = -0.04865832
eigenvalues EBANDS = -2238.41118548
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 324.07478554 eV
energy without entropy = 324.12344386 energy(sigma->0) = 324.09100498
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 3456
total energy-change (2. order) :-0.1032111E+01 (-0.1509864E+00)
number of electron 299.0000051 magnetization 0.0892212
augmentation part -8.3865446 magnetization -0.2278923
Broyden mixing:
rms(total) = 0.34159E+01 rms(broyden)= 0.34152E+01
rms(prec ) = 0.38535E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5012
2.1740 1.5064 1.5064 0.7627 0.7627 0.5933 0.5933 0.3729 0.3729 0.1981
0.2876 0.2556 0.2179 0.2179 0.1529 0.1529 0.0954 0.0954 0.0750 0.0712
0.0595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27978.55768672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.82983874
PAW double counting = 1734022.39965378 -1733366.43291730
entropy T*S EENTRO = -0.02720702
eigenvalues EBANDS = -2239.50839944
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 323.04267412 eV
energy without entropy = 323.06988114 energy(sigma->0) = 323.05174313
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 3942
total energy-change (2. order) :-0.2668725E+00 (-0.9186262E-02)
number of electron 299.0000052 magnetization 0.0801380
augmentation part -8.4697366 magnetization -0.3296580
Broyden mixing:
rms(total) = 0.33431E+01 rms(broyden)= 0.33431E+01
rms(prec ) = 0.38142E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4814
2.1811 1.5058 1.5058 0.7614 0.7614 0.5927 0.5927 0.3722 0.3722 0.2062
0.2945 0.2478 0.2192 0.2192 0.1524 0.1524 0.0955 0.0955 0.0749 0.0677
0.0599 0.0599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27978.38660189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.78028788
PAW double counting = 1733598.51903785 -1732942.55288412
entropy T*S EENTRO = -0.02570627
eigenvalues EBANDS = -2239.89772388
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.77580165 eV
energy without entropy = 322.80150793 energy(sigma->0) = 322.78437041
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) :-0.2060883E+00 (-0.1781780E-01)
number of electron 299.0000055 magnetization 0.0800595
augmentation part -8.6423528 magnetization -0.2436003
Broyden mixing:
rms(total) = 0.34015E+01 rms(broyden)= 0.34014E+01
rms(prec ) = 0.39209E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4722
2.1808 1.5065 1.5065 0.7591 0.7591 0.5910 0.5910 0.3708 0.3708 0.2042
0.2756 0.2756 0.1616 0.1616 0.2144 0.2144 0.1548 0.1548 0.0674 0.0944
0.0944 0.0794 0.0727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27978.72291847
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.04954635
PAW double counting = 1741068.12167605 -1740412.16071433
entropy T*S EENTRO = -0.01772880
eigenvalues EBANDS = -2240.03953953
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.56971334 eV
energy without entropy = 322.58744214 energy(sigma->0) = 322.57562294
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 3384
total energy-change (2. order) : 0.1478027E-02 (-0.8297015E-03)
number of electron 299.0000055 magnetization 0.0826278
augmentation part -8.6646686 magnetization -0.2278811
Broyden mixing:
rms(total) = 0.33928E+01 rms(broyden)= 0.33928E+01
rms(prec ) = 0.39203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4693
2.1823 1.5011 1.5011 0.7667 0.7667 0.5939 0.5939 0.3765 0.3765 0.2734
0.2734 0.2003 0.2939 0.2346 0.2346 0.2146 0.1483 0.1483 0.1241 0.1241
0.0962 0.0962 0.0746 0.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27978.61766506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.07073678
PAW double counting = 1740519.56500060 -1739863.60347363
entropy T*S EENTRO = -0.01575338
eigenvalues EBANDS = -2240.16704602
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.57119136 eV
energy without entropy = 322.58694475 energy(sigma->0) = 322.57644249
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4743
total energy-change (2. order) :-0.1207856E+00 (-0.6335915E-03)
number of electron 299.0000056 magnetization 0.0477214
augmentation part -8.6850387 magnetization -0.3226631
Broyden mixing:
rms(total) = 0.34035E+01 rms(broyden)= 0.34035E+01
rms(prec ) = 0.39365E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4961
2.3104 1.4813 1.4813 0.7605 0.7605 0.6281 0.6281 0.5759 0.5759 0.3843
0.3843 0.2819 0.1965 0.3045 0.2427 0.2427 0.2091 0.1776 0.1632 0.1632
0.1179 0.0960 0.0960 0.0745 0.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27978.59563170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.08185941
PAW double counting = 1740515.36902302 -1739859.40846976
entropy T*S EENTRO = -0.01621402
eigenvalues EBANDS = -2240.31955327
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 322.45040577 eV
energy without entropy = 322.46661978 energy(sigma->0) = 322.45581044
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4356
total energy-change (2. order) :-0.5444902E+00 (-0.9093389E-01)
number of electron 299.0000053 magnetization 0.0491310
augmentation part -8.9135346 magnetization 0.0659895
Broyden mixing:
rms(total) = 0.35386E+01 rms(broyden)= 0.35381E+01
rms(prec ) = 0.41471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4788
2.3138 1.4807 1.4807 0.7616 0.7616 0.6366 0.6366 0.5763 0.5763 0.3839
0.3839 0.2819 0.1965 0.3032 0.2422 0.2422 0.2094 0.1765 0.1632 0.1632
0.0674 0.1183 0.0960 0.0960 0.0745 0.0268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27979.71997883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.40779801
PAW double counting = 1757584.98494503 -1756929.03669819
entropy T*S EENTRO = 0.01960040
eigenvalues EBANDS = -2240.08914294
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.90591555 eV
energy without entropy = 321.88631515 energy(sigma->0) = 321.89938208
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 3231
total energy-change (2. order) : 0.6959802E-01 (-0.6131823E-02)
number of electron 299.0000053 magnetization 0.0679975
augmentation part -8.9556723 magnetization 0.1034811
Broyden mixing:
rms(total) = 0.36558E+01 rms(broyden)= 0.36558E+01
rms(prec ) = 0.42706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4928
2.1707 1.4753 1.4753 0.7173 0.7173 0.7552 0.7552 0.5820 0.5820 0.4221
0.4221 0.3838 0.3838 0.2801 0.3204 0.1961 0.2488 0.2488 0.2074 0.1841
0.1639 0.1639 0.1164 0.0959 0.0959 0.0745 0.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27979.03668787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 207.34654340
PAW double counting = 1753583.89171843 -1752927.93604478
entropy T*S EENTRO = 0.03133108
eigenvalues EBANDS = -2240.66073878
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 321.97551356 eV
energy without entropy = 321.94418248 energy(sigma->0) = 321.96506987
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 3996
total energy-change (2. order) :-0.2109317E+01 (-0.9952096E-01)
number of electron 299.0000055 magnetization 0.0612662
augmentation part -8.9152420 magnetization 0.0135478
Broyden mixing:
rms(total) = 0.35853E+01 rms(broyden)= 0.35847E+01
rms(prec ) = 0.41794E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5118
2.1929 1.4505 1.4505 0.9315 0.9315 0.7781 0.7781 0.5725 0.5956 0.5956
0.4292 0.4292 0.2806 0.1964 0.3790 0.3538 0.3092 0.2524 0.2524 0.2083
0.1848 0.1641 0.1641 0.1163 0.0959 0.0959 0.0745 0.0674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 123.65170997
Ewald energy TEWEN = 16880.13376818
-Hartree energ DENC = -27979.35485852
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 206.76823997
PAW double counting = 1744291.18683976 -1743635.29450305
entropy T*S EENTRO = 0.00055461
eigenvalues EBANDS = -2241.77946813
atomic energy EATOM = 12674.55391393
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 319.86619672 eV
energy without entropy = 319.86564211 energy(sigma->0) = 319.86601185
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------