vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.12 20:59:39
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 60
ALGO = Normal (blocked Davidson)
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 1.11 0.73 0.99 0.32
NPAR = 3
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Cl 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Cl 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 168.010 0.54E-04 0.25E-03 0.48E-07
0 7 10.119 164.674 0.53E-04 0.25E-03 0.47E-07
1 7 10.119 69.222 0.45E-03 0.63E-03 0.13E-06
1 7 10.119 56.786 0.45E-03 0.62E-03 0.13E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE Si 05Jan2001 :
energy of atom 1 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 2 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Cl 06Sep2000 :
energy of atom 3 EATOM= -409.7259
kinetic energy error for atom= 0.0089 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 4 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.436 0.285 0.466- 24 1.31 67 1.41 4 2.39 6 2.42
2 0.355 0.648 0.996-
3 0.116 0.818 0.781-
4 0.553 0.236 0.297- 24 1.53 25 1.56 52 1.69 6 2.31 1 2.39
5 0.004 0.239 0.434- 6 2.29 25 2.29 16 2.33
6 0.254 0.239 0.319- 5 2.29 24 2.29 4 2.31 8 2.33 1 2.42
7 0.004 0.312 0.064- 8 2.34 27 2.34 18 2.37
8 0.254 0.312 0.188- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.004 0.389 0.438- 10 2.34 29 2.34 16 2.37
10 0.254 0.389 0.315- 46 1.61 28 2.34 9 2.34 8 2.37
11 0.709 0.831 0.666- 54 1.48 39 1.53 42 2.06
12 0.756 0.514 0.484- 70 1.42 21 2.13
13 0.889 0.006 0.286-
14 0.157 0.066 0.950-
15 0.254 0.239 0.819- 58 2.13 59 2.25 34 2.29 17 2.33
16 0.004 0.312 0.564- 5 2.33 17 2.34 36 2.34 59 2.35 9 2.37
17 0.254 0.312 0.688- 59 0.35 15 2.33 16 2.34 19 2.37
18 0.004 0.389 0.938- 61 0.63 74 1.68 49 2.12 38 2.34 19 2.34 7 2.37
19 0.254 0.389 0.815- 47 1.24 59 2.17 18 2.34 37 2.34 17 2.37
20 0.015 0.672 0.600-
21 0.678 0.516 0.295- 12 2.13
22 0.941 0.876 0.110-
23 0.563 0.913 0.345- 65 1.49
24 0.504 0.239 0.434- 1 1.31 52 1.49 4 1.53 25 2.29 6 2.29
25 0.754 0.239 0.319- 4 1.56 5 2.29 24 2.29 27 2.33 56 2.34
26 0.504 0.312 0.064- 71 1.62 58 2.04 34 2.33 27 2.34 8 2.34 37 2.37
27 0.754 0.312 0.188- 53 2.09 25 2.33 26 2.34 7 2.34 29 2.37
28 0.504 0.389 0.438- 46 0.75 41 1.42 57 1.73 29 2.34 10 2.34
29 0.754 0.389 0.315- 41 1.21 53 1.22 9 2.34 28 2.34 27 2.37
30 0.619 0.133 0.990-
31 0.328 0.118 0.572-
32 0.926 0.631 0.296- 33 2.21
33 0.017 0.598 0.120- 32 2.21
34 0.504 0.239 0.934- 66 0.70 58 0.79 15 2.29 35 2.29 26 2.33
35 0.754 0.239 0.819- 34 2.29 36 2.33 58 2.40
36 0.754 0.312 0.688- 35 2.33 16 2.34 38 2.37
37 0.504 0.389 0.938- 47 1.58 38 2.34 19 2.34 26 2.37
38 0.754 0.389 0.815- 55 1.93 37 2.34 18 2.34 36 2.37
39 0.766 0.827 0.800- 11 1.53 42 1.67 54 2.06
40 0.224 0.788 0.108-
41 0.625 0.411 0.354- 29 1.21 28 1.42 46 1.73
42 0.752 0.893 0.786- 54 1.29 39 1.67 11 2.06
43 0.397 0.511 0.243-
44 0.304 0.917 0.637-
45 0.934 0.116 0.869-
46 0.419 0.393 0.406- 28 0.75 10 1.61 41 1.73 57 1.93
47 0.298 0.389 0.925- 19 1.24 37 1.58
48 0.744 0.574 0.679-
49 0.062 0.469 0.981- 18 2.12
50 0.100 0.990 0.837-
51 0.380 0.651 0.779-
52 0.511 0.184 0.390- 24 1.49 4 1.69
53 0.824 0.391 0.213- 29 1.22 27 2.09
54 0.645 0.885 0.696- 42 1.29 11 1.48 39 2.06
55 0.726 0.456 0.733- 38 1.93
56 0.961 0.199 0.191- 25 2.34
57 0.415 0.400 0.583- 28 1.73 46 1.93
58 0.483 0.268 0.908- 66 0.43 34 0.79 26 2.04 15 2.13 35 2.40
59 0.226 0.315 0.713- 17 0.35 19 2.17 15 2.25 16 2.35
60 0.491 0.485 0.142-
61 0.963 0.384 0.889- 18 0.63
62 0.042 0.637 0.921-
63 0.247 0.710 0.558-
64 0.606 0.985 0.412-
65 0.627 0.863 0.400- 23 1.49
66 0.496 0.256 0.882- 58 0.43 34 0.70
67 0.390 0.324 0.554- 1 1.41
68 0.926 0.569 0.879-
69 0.149 0.822 0.379-
70 0.861 0.498 0.585- 12 1.42
71 0.446 0.256 0.120- 26 1.62
72 0.569 0.566 0.703-
73 0.856 0.447 0.641-
74 0.836 0.428 0.978- 18 1.68
75 0.125 0.609 0.416-
-----------------------------------------------------------------------------
| |
| 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)
0.436242330 0.284950900 0.466269920
0.355473940 0.648256310 0.995808280
0.115985350 0.817631980 0.781052200
0.553382310 0.235839880 0.296893300
0.003830780 0.239340990 0.433749020
0.253830780 0.239340990 0.318763620
0.003830780 0.312258350 0.064366160
0.253830780 0.312258350 0.188146480
0.003830780 0.388762480 0.437978610
0.253830780 0.388762480 0.314534030
0.709052630 0.831401020 0.665522350
0.755652630 0.513906470 0.483986550
0.888978190 0.005949600 0.286487860
0.157163460 0.066137390 0.950188290
0.253830780 0.239340990 0.818763620
0.003830780 0.312258350 0.564366160
0.253830780 0.312258350 0.688146480
0.003830780 0.388762480 0.937978610
0.253830780 0.388762480 0.814534030
0.014509480 0.671834640 0.600402810
0.677517310 0.515506340 0.295397080
0.940543810 0.875807540 0.110309290
0.563489840 0.913236910 0.345306990
0.503830780 0.239340990 0.433749020
0.753830780 0.239340990 0.318763620
0.503830780 0.312258350 0.064366160
0.753830780 0.312258350 0.188146480
0.503830780 0.388762480 0.437978610
0.753830780 0.388762480 0.314534030
0.618655420 0.133357290 0.989726300
0.327796520 0.118120050 0.571897940
0.925921720 0.631269880 0.296268240
0.016584150 0.597883450 0.119589070
0.503830780 0.239340990 0.933749020
0.753830780 0.239340990 0.818763620
0.753830780 0.312258350 0.688146480
0.503830780 0.388762480 0.937978610
0.753830780 0.388762480 0.814534030
0.766006870 0.827478650 0.800126730
0.223553310 0.788252300 0.108213100
0.625177160 0.411031360 0.353634910
0.752360960 0.893049860 0.785993490
0.397190500 0.511364440 0.243447910
0.304316600 0.917386350 0.636963930
0.934119610 0.116126910 0.869123500
0.419402800 0.393481370 0.405616840
0.298155790 0.389485150 0.924960720
0.744045030 0.574027900 0.678654540
0.062001720 0.468585330 0.980873680
0.100190020 0.990453690 0.836514760
0.380111960 0.651311260 0.778599250
0.510902270 0.183594000 0.389529460
0.824054830 0.391307550 0.213420800
0.645232250 0.885116070 0.696268350
0.726215860 0.456096300 0.732999380
0.960527160 0.198908590 0.191014320
0.414655570 0.399539120 0.582705010
0.482863600 0.267906240 0.907864590
0.225987610 0.315151200 0.713203600
0.490747210 0.484955190 0.142104990
0.963147200 0.383896340 0.888627060
0.041639830 0.636643580 0.921325950
0.246660380 0.709714140 0.557958650
0.606171970 0.985176570 0.411864340
0.626864090 0.862556860 0.399878830
0.496030810 0.255776840 0.882181240
0.389940060 0.323641920 0.553698950
0.926193660 0.569360520 0.879442090
0.149038180 0.822207490 0.378625550
0.860854550 0.497721760 0.584964920
0.446264380 0.255652170 0.119796570
0.568630340 0.566385450 0.703262210
0.856012320 0.446560460 0.640509070
0.835950030 0.428208800 0.977607220
0.125178150 0.608550940 0.416082040
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
74 74
75 75
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 1 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.043498497 0.000000000 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.039484802 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000
Length of vectors
0.043498497 0.039484802 0.046137123
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 4 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.000000 0.000000 0.500000 1.000000
0.333333 0.000000 0.500000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.043498 0.000000 0.000000 2.000000
0.000000 0.000000 0.046137 1.000000
0.043498 0.000000 0.046137 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 225
number of dos NEDOS = 301 number of ions NIONS = 75
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 272160
max r-space proj IRMAX = 1476 max aug-charges IRDMAX= 4525
dimension x,y,z NGX = 40 NGY = 126 NGZ = 54
dimension x,y,z NGXF= 80 NGYF= 252 NGZF= 108
support grid NGXF= 80 NGYF= 252 NGZF= 108
ions per type = 40 15 4 16
NGX,Y,Z is equivalent to a cutoff of 8.68, 8.27, 8.28 a.u.
NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.54, 16.57 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 12.50 41.30 17.67*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 28.09 16.00 35.45 1.00
Ionic Valenz
ZVAL = 4.00 6.00 7.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 1.11 0.73 0.99 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 294.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.11E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 28.04 189.25
Fermi-wavevector in a.u.,A,eV,Ry = 0.849622 1.605553 9.821477 0.721858
Thomas-Fermi vector in A = 1.965472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 78
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2103.27
direct lattice vectors reciprocal lattice vectors
7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000
0.000000000 25.326200000 0.000000000 0.000000000 0.039484802 0.000000000
0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246
length of vectors
7.663100000 25.326200000 10.837260000 0.130495491 0.039484802 0.092274246
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.04349850 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.04613712 0.167
0.04349850 0.00000000 0.04613712 0.333
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.167
0.33333333 0.00000000 0.00000000 0.333
0.00000000 0.00000000 0.50000000 0.167
0.33333333 0.00000000 0.50000000 0.333
position of ions in fractional coordinates (direct lattice)
0.43624233 0.28495090 0.46626992
0.35547394 0.64825631 0.99580828
0.11598535 0.81763198 0.78105220
0.55338231 0.23583988 0.29689330
0.00383078 0.23934099 0.43374902
0.25383078 0.23934099 0.31876362
0.00383078 0.31225835 0.06436616
0.25383078 0.31225835 0.18814648
0.00383078 0.38876248 0.43797861
0.25383078 0.38876248 0.31453403
0.70905263 0.83140102 0.66552235
0.75565263 0.51390647 0.48398655
0.88897819 0.00594960 0.28648786
0.15716346 0.06613739 0.95018829
0.25383078 0.23934099 0.81876362
0.00383078 0.31225835 0.56436616
0.25383078 0.31225835 0.68814648
0.00383078 0.38876248 0.93797861
0.25383078 0.38876248 0.81453403
0.01450948 0.67183464 0.60040281
0.67751731 0.51550634 0.29539708
0.94054381 0.87580754 0.11030929
0.56348984 0.91323691 0.34530699
0.50383078 0.23934099 0.43374902
0.75383078 0.23934099 0.31876362
0.50383078 0.31225835 0.06436616
0.75383078 0.31225835 0.18814648
0.50383078 0.38876248 0.43797861
0.75383078 0.38876248 0.31453403
0.61865542 0.13335729 0.98972630
0.32779652 0.11812005 0.57189794
0.92592172 0.63126988 0.29626824
0.01658415 0.59788345 0.11958907
0.50383078 0.23934099 0.93374902
0.75383078 0.23934099 0.81876362
0.75383078 0.31225835 0.68814648
0.50383078 0.38876248 0.93797861
0.75383078 0.38876248 0.81453403
0.76600687 0.82747865 0.80012673
0.22355331 0.78825230 0.10821310
0.62517716 0.41103136 0.35363491
0.75236096 0.89304986 0.78599349
0.39719050 0.51136444 0.24344791
0.30431660 0.91738635 0.63696393
0.93411961 0.11612691 0.86912350
0.41940280 0.39348137 0.40561684
0.29815579 0.38948515 0.92496072
0.74404503 0.57402790 0.67865454
0.06200172 0.46858533 0.98087368
0.10019002 0.99045369 0.83651476
0.38011196 0.65131126 0.77859925
0.51090227 0.18359400 0.38952946
0.82405483 0.39130755 0.21342080
0.64523225 0.88511607 0.69626835
0.72621586 0.45609630 0.73299938
0.96052716 0.19890859 0.19101432
0.41465557 0.39953912 0.58270501
0.48286360 0.26790624 0.90786459
0.22598761 0.31515120 0.71320360
0.49074721 0.48495519 0.14210499
0.96314720 0.38389634 0.88862706
0.04163983 0.63664358 0.92132595
0.24666038 0.70971414 0.55795865
0.60617197 0.98517657 0.41186434
0.62686409 0.86255686 0.39987883
0.49603081 0.25577684 0.88218124
0.38994006 0.32364192 0.55369895
0.92619366 0.56936052 0.87944209
0.14903818 0.82220749 0.37862555
0.86085455 0.49772176 0.58496492
0.44626438 0.25565217 0.11979657
0.56863034 0.56638545 0.70326221
0.85601232 0.44656046 0.64050907
0.83595003 0.42820880 0.97760722
0.12517815 0.60855094 0.41608204
position of ions in cartesian coordinates (Angst):
3.34296860 7.21672348 5.05308835
2.72403235 16.41786896 10.79183324
0.88880734 20.70751105 8.46446576
4.24062398 5.97292797 3.21750988
0.02935565 6.06159778 4.70065090
1.94513065 6.06159778 3.45452423
0.02935565 7.90831742 0.69755281
1.94513065 7.90831742 2.03899232
0.02935565 9.84587632 4.74648807
1.94513065 9.84587632 3.40868706
5.43354121 21.05622851 7.21243874
5.79064167 13.01529804 5.24508808
6.81232877 0.15068076 3.10474343
1.20435931 1.67500877 10.29743755
1.94513065 6.06159778 8.87315423
0.02935565 7.90831742 6.11618281
1.94513065 7.90831742 7.45762232
0.02935565 9.84587632 10.16511807
1.94513065 9.84587632 8.82731706
0.11118760 17.01501846 6.50672136
5.19188290 13.05581667 3.20129496
7.20748127 22.18087692 1.19545046
4.31807899 23.12882063 3.74218163
3.86090565 6.06159778 4.70065090
5.77668065 6.06159778 3.45452423
3.86090565 7.90831742 0.69755281
5.77668065 7.90831742 2.03899232
3.86090565 9.84587632 4.74648807
5.77668065 9.84587632 3.40868706
4.74081835 3.37743340 10.72592124
2.51193751 2.99153201 6.19780667
7.09543073 15.98766723 3.21073595
0.12708600 15.14211583 1.29601784
3.86090565 6.06159778 10.11928090
5.77668065 6.06159778 8.87315423
5.77668065 7.90831742 7.45762232
3.86090565 9.84587632 10.16511807
5.77668065 9.84587632 8.82731706
5.86998725 20.95688979 8.67118141
1.71311137 19.96343540 1.17273350
4.79079509 10.40986243 3.83243346
5.76541727 22.61755936 8.51801581
3.04371052 12.95091808 2.63830830
2.33200854 23.23391018 6.90294372
7.15825198 2.94105335 9.41891734
3.21392560 9.96538787 4.39577516
2.28479763 9.86417881 10.02403981
5.70169147 14.53794540 7.35475570
0.47512538 11.86748578 10.62998310
0.76776614 25.08442824 9.06552795
2.91283596 16.49523923 8.43788251
3.91509519 4.64973836 4.22143204
6.31481457 9.91033327 2.31289670
4.94447925 22.41662661 7.54564114
5.56506476 11.55118611 7.94370486
7.36061568 5.03759873 2.07007185
3.17754710 10.11880766 6.31492570
3.70023205 6.78504702 9.83876461
1.73176565 7.98158232 7.72917285
3.76064494 12.28207213 1.54002872
7.38069331 9.72263549 9.63028249
0.31909018 16.12376264 9.98464886
1.89018316 17.97436225 6.04674296
4.64515642 24.95077885 4.46348094
4.80372221 21.84528755 4.33359085
3.80113370 6.47785541 9.56042747
2.98814967 8.19661999 6.00057948
7.09751464 14.41973840 9.53074258
1.14209448 20.82339133 4.10326353
6.59681450 12.60540084 6.33941693
3.41976857 6.47469799 1.29826658
4.35747116 14.34439118 7.62143542
6.55970801 11.30967952 6.94136332
6.40596867 10.84490171 10.59458362
0.95925268 15.41228282 4.50918925
--------------------------------------------------------------------------------------------------------
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 530071. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7064. kBytes
fftplans : 26165. kBytes
grid : 93566. kBytes
one-center: 460. kBytes
wavefun : 372816. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 25 NGY = 83 NGZ = 35
(NGX = 80 NGY =252 NGZ =108)
gives a total of 72625 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 294.0000000 magnetization 75.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1400
Maximum index for augmentation-charges 1514 (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 : 3636
total energy-change (2. order) : 0.3042380E+04 (-0.9850543E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -22963.14794279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.04014943
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01100860
eigenvalues EBANDS = -596.37549276
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3042.37993126 eV
energy without entropy = 3042.36892266 energy(sigma->0) = 3042.37626173
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 5094
total energy-change (2. order) :-0.1846610E+04 (-0.1714169E+04)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -22963.14794279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.04014943
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01084963
eigenvalues EBANDS = -2442.98502550
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1195.77023954 eV
energy without entropy = 1195.75938991 energy(sigma->0) = 1195.76662300
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5013
total energy-change (2. order) :-0.3653216E+03 (-0.3528349E+03)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -22963.14794279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.04014943
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00259234
eigenvalues EBANDS = -2808.29841438
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 830.44859338 eV
energy without entropy = 830.44600104 energy(sigma->0) = 830.44772926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4869
total energy-change (2. order) :-0.1970246E+02 (-0.1948163E+02)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -22963.14794279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.04014943
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01200738
eigenvalues EBANDS = -2828.01029153
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 810.74613127 eV
energy without entropy = 810.73412389 energy(sigma->0) = 810.74212881
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 5103
total energy-change (2. order) :-0.5217595E+00 (-0.5206356E+00)
number of electron 294.0000339 magnetization 69.5511375
augmentation part -1.7856968 magnetization 53.3905764
Broyden mixing:
rms(total) = 0.20130E+03 rms(broyden)= 0.20130E+03
rms(prec ) = 0.20134E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -22963.14794279
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 163.04014943
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01243567
eigenvalues EBANDS = -2828.53247931
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 810.22437178 eV
energy without entropy = 810.21193611 energy(sigma->0) = 810.22022656
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 5076
total energy-change (2. order) : 0.3771266E+02 (-0.9803207E+02)
number of electron 294.0000222 magnetization 65.5713855
augmentation part -5.7263467 magnetization 43.1214990
Broyden mixing:
rms(total) = 0.54465E+02 rms(broyden)= 0.54465E+02
rms(prec ) = 0.55254E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8408
0.8408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -24218.32006595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 268.33398930
PAW double counting = 1813942.33568672 -1813281.19995899
entropy T*S EENTRO = 0.04501412
eigenvalues EBANDS = -1625.61803213
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 847.93703541 eV
energy without entropy = 847.89202129 energy(sigma->0) = 847.92203070
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 6336
total energy-change (2. order) :-0.9508907E+03 (-0.9730280E+03)
number of electron 294.0000222 magnetization 60.2952648
augmentation part -8.6115620 magnetization 50.2801026
Broyden mixing:
rms(total) = 0.11554E+03 rms(broyden)= 0.11554E+03
rms(prec ) = 0.11703E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0438
1.6338 0.4537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -22321.77936146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.13710561
PAW double counting = 2114197.81419887 -2113536.14567597
entropy T*S EENTRO = 0.02160383
eigenvalues EBANDS = -4471.36196770
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.95369448 eV
energy without entropy = -102.97529832 energy(sigma->0) = -102.96089576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 6579
total energy-change (2. order) : 0.6957674E+03 (-0.1252754E+04)
number of electron 294.0000301 magnetization 59.5600873
augmentation part -0.6779472 magnetization 39.5419189
Broyden mixing:
rms(total) = 0.48873E+02 rms(broyden)= 0.48872E+02
rms(prec ) = 0.50892E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7800
1.2905 0.5247 0.5247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23817.37370880
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.57565662
PAW double counting = 4126768.77534950 -4126109.13553559
entropy T*S EENTRO = 0.00907342
eigenvalues EBANDS = -2264.39751034
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 592.81372714 eV
energy without entropy = 592.80465372 energy(sigma->0) = 592.81070266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 6129
total energy-change (2. order) : 0.7529777E+01 (-0.1026422E+04)
number of electron 294.0000180 magnetization 58.2986437
augmentation part -2.1265739 magnetization 42.4408458
Broyden mixing:
rms(total) = 0.51736E+02 rms(broyden)= 0.51735E+02
rms(prec ) = 0.53156E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6012
1.3032 0.5276 0.5276 0.0464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -22356.93695964
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 252.32368992
PAW double counting = 3590012.24341747 -3589350.44024577
entropy T*S EENTRO = -0.00464409
eigenvalues EBANDS = -3719.20215601
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 600.34350421 eV
energy without entropy = 600.34814830 energy(sigma->0) = 600.34505224
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4914
total energy-change (2. order) : 0.3020910E+03 (-0.1634579E+03)
number of electron 294.0000346 magnetization 55.5015455
augmentation part -1.5583599 magnetization 39.3541472
Broyden mixing:
rms(total) = 0.48427E+02 rms(broyden)= 0.48427E+02
rms(prec ) = 0.48905E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7268
1.7357 0.5292 0.5292 0.4200 0.4200
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -22974.10893652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.65879501
PAW double counting = 3677764.77525773 -3677103.45475634
entropy T*S EENTRO = 0.01350262
eigenvalues EBANDS = -2797.80972426
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 902.43454057 eV
energy without entropy = 902.42103795 energy(sigma->0) = 902.43003970
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4941
total energy-change (2. order) : 0.1010076E+03 (-0.4048726E+02)
number of electron 294.0000240 magnetization 54.2763116
augmentation part -3.4512237 magnetization 32.7984469
Broyden mixing:
rms(total) = 0.16267E+02 rms(broyden)= 0.16267E+02
rms(prec ) = 0.16745E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7367
1.8863 0.6568 0.6568 0.4589 0.3809 0.3809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23503.54206981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.37859031
PAW double counting = 4339637.72564761 -4338981.74879266
entropy T*S EENTRO = -0.00530748
eigenvalues EBANDS = -2172.72628901
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1003.44218129 eV
energy without entropy = 1003.44748877 energy(sigma->0) = 1003.44395045
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.7346395E+01 (-0.2048293E+02)
number of electron 294.0000297 magnetization 53.7488465
augmentation part -2.7247470 magnetization 35.9201964
Broyden mixing:
rms(total) = 0.19233E+02 rms(broyden)= 0.19233E+02
rms(prec ) = 0.19500E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6751
1.9029 0.6811 0.6811 0.5076 0.3479 0.3479 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23740.70516913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.65514816
PAW double counting = 4415182.54905302 -4414527.75275175
entropy T*S EENTRO = -0.00528502
eigenvalues EBANDS = -1938.00561122
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 996.09578640 eV
energy without entropy = 996.10107142 energy(sigma->0) = 996.09754807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4734
total energy-change (2. order) : 0.3304215E+01 (-0.6936339E+01)
number of electron 294.0000304 magnetization 53.3119272
augmentation part -2.6587746 magnetization 33.5365576
Broyden mixing:
rms(total) = 0.20194E+02 rms(broyden)= 0.20194E+02
rms(prec ) = 0.20443E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6603
1.8084 0.6926 0.6926 0.4756 0.3732 0.3732 0.4335 0.4335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23758.90930792
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 260.31444849
PAW double counting = 4390225.86907948 -4389571.48208143
entropy T*S EENTRO = 0.01088728
eigenvalues EBANDS = -1918.76342667
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 999.40000157 eV
energy without entropy = 999.38911429 energy(sigma->0) = 999.39637247
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4635
total energy-change (2. order) :-0.1434478E+01 (-0.4638280E+01)
number of electron 294.0000254 magnetization 52.3976730
augmentation part -3.6514888 magnetization 29.0753509
Broyden mixing:
rms(total) = 0.14909E+02 rms(broyden)= 0.14909E+02
rms(prec ) = 0.15079E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6630
1.7715 0.7951 0.7951 0.5322 0.5322 0.4961 0.3673 0.3673 0.3099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23761.99583286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.07039110
PAW double counting = 4155101.71551992 -4154448.51787529
entropy T*S EENTRO = 0.00363128
eigenvalues EBANDS = -1910.67071242
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 997.96552406 eV
energy without entropy = 997.96189278 energy(sigma->0) = 997.96431363
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4104
total energy-change (2. order) : 0.5251591E+01 (-0.1544429E+01)
number of electron 294.0000261 magnetization 47.7100755
augmentation part -3.5275373 magnetization 23.8988681
Broyden mixing:
rms(total) = 0.12139E+02 rms(broyden)= 0.12138E+02
rms(prec ) = 0.12242E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7761
1.8844 1.2354 1.2354 0.6234 0.6234 0.5463 0.4316 0.4316 0.4089 0.3411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23776.14824616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.43405411
PAW double counting = 3999483.40578884 -3998831.10167608
entropy T*S EENTRO = 0.00190210
eigenvalues EBANDS = -1888.73511003
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1003.21711512 eV
energy without entropy = 1003.21521302 energy(sigma->0) = 1003.21648108
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4617
total energy-change (2. order) :-0.3030549E+02 (-0.1367133E+02)
number of electron 294.0000196 magnetization 46.0743251
augmentation part -5.7722204 magnetization 18.2787787
Broyden mixing:
rms(total) = 0.10049E+02 rms(broyden)= 0.10048E+02
rms(prec ) = 0.10309E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7684
2.1704 1.1583 1.1583 0.6553 0.6553 0.5097 0.5097 0.5512 0.3801 0.3801
0.3237
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23967.61608397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.23587931
PAW double counting = 3612806.66483979 -3612157.72221715
entropy T*S EENTRO = 0.05815811
eigenvalues EBANDS = -1736.06935191
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 972.91162652 eV
energy without entropy = 972.85346841 energy(sigma->0) = 972.89224049
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4473
total energy-change (2. order) :-0.8675942E+01 (-0.2483556E+01)
number of electron 294.0000241 magnetization 44.4974610
augmentation part -5.2190671 magnetization 18.4189247
Broyden mixing:
rms(total) = 0.87590E+01 rms(broyden)= 0.87582E+01
rms(prec ) = 0.90460E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7567
2.3801 1.1207 1.1207 0.7004 0.7004 0.5640 0.5640 0.5535 0.3478 0.3478
0.3403 0.3403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -24000.87809593
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.95014797
PAW double counting = 3579605.74528193 -3578957.12013407
entropy T*S EENTRO = 0.01557672
eigenvalues EBANDS = -1708.83749444
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 964.23568452 eV
energy without entropy = 964.22010779 energy(sigma->0) = 964.23049228
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4374
total energy-change (2. order) : 0.1556678E+02 (-0.2893827E+01)
number of electron 294.0000216 magnetization 43.1894135
augmentation part -4.7677153 magnetization 18.7909483
Broyden mixing:
rms(total) = 0.84572E+01 rms(broyden)= 0.84569E+01
rms(prec ) = 0.87021E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7514
2.5703 0.8298 0.8298 0.9749 0.9749 0.5806 0.5806 0.6022 0.3924 0.3924
0.3809 0.3574 0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23979.61245409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.34662659
PAW double counting = 3586462.79263914 -3585813.77716100
entropy T*S EENTRO = 0.01584229
eigenvalues EBANDS = -1711.32343037
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 979.80246488 eV
energy without entropy = 979.78662259 energy(sigma->0) = 979.79718411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4536
total energy-change (2. order) :-0.6872416E+00 (-0.4334823E+01)
number of electron 294.0000213 magnetization 43.3073400
augmentation part -7.3610830 magnetization 14.0100805
Broyden mixing:
rms(total) = 0.73571E+01 rms(broyden)= 0.73554E+01
rms(prec ) = 0.77402E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6980
2.5691 0.9773 0.9773 0.8236 0.8236 0.5799 0.5799 0.6035 0.3910 0.3910
0.3808 0.3577 0.3037 0.0133
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23983.46635525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.87113027
PAW double counting = 3560241.26962748 -3559591.57848973
entropy T*S EENTRO = -0.01279146
eigenvalues EBANDS = -1706.32830032
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 979.11522331 eV
energy without entropy = 979.12801478 energy(sigma->0) = 979.11948714
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) :-0.5471372E+01 (-0.3817347E+00)
number of electron 294.0000208 magnetization 43.3217334
augmentation part -7.6704584 magnetization 13.4077843
Broyden mixing:
rms(total) = 0.73260E+01 rms(broyden)= 0.73258E+01
rms(prec ) = 0.77752E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6630
2.5605 0.9804 0.9804 0.8204 0.8204 0.5841 0.5841 0.5991 0.3932 0.3932
0.3797 0.3574 0.3011 0.1166 0.0744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23993.89228139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.49990813
PAW double counting = 3557386.66081008 -3556737.29386562
entropy T*S EENTRO = -0.02485849
eigenvalues EBANDS = -1702.66626399
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 973.64385104 eV
energy without entropy = 973.66870954 energy(sigma->0) = 973.65213721
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) :-0.2402923E+00 (-0.2325024E-01)
number of electron 294.0000209 magnetization 43.0910737
augmentation part -7.6448842 magnetization 13.2017514
Broyden mixing:
rms(total) = 0.73346E+01 rms(broyden)= 0.73346E+01
rms(prec ) = 0.77802E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6264
2.5647 0.9738 0.9738 0.8185 0.8185 0.5826 0.5826 0.6070 0.3925 0.3925
0.3856 0.3531 0.3017 0.0922 0.0916 0.0916
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23994.16308701
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.37208422
PAW double counting = 3558306.19547697 -3557656.83977683
entropy T*S EENTRO = -0.03037518
eigenvalues EBANDS = -1702.49116574
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 973.40355876 eV
energy without entropy = 973.43393395 energy(sigma->0) = 973.41368382
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4932
total energy-change (2. order) :-0.1987290E+01 (-0.2887115E+00)
number of electron 294.0000238 magnetization 42.9228634
augmentation part -7.3816466 magnetization 13.5715530
Broyden mixing:
rms(total) = 0.73749E+01 rms(broyden)= 0.73744E+01
rms(prec ) = 0.78364E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6180
2.5864 0.8249 0.8249 0.9555 0.9555 0.5819 0.5819 0.6230 0.3924 0.3924
0.3904 0.3487 0.2972 0.2473 0.2473 0.1278 0.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23991.45733214
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.35558161
PAW double counting = 3546132.34358979 -3545483.02609082
entropy T*S EENTRO = 0.01867262
eigenvalues EBANDS = -1707.17855429
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 971.41626910 eV
energy without entropy = 971.39759649 energy(sigma->0) = 971.41004490
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4968
total energy-change (2. order) : 0.7496314E+00 (-0.8436301E+00)
number of electron 294.0000191 magnetization 42.8214965
augmentation part -7.7260008 magnetization 12.9883350
Broyden mixing:
rms(total) = 0.74689E+01 rms(broyden)= 0.74681E+01
rms(prec ) = 0.79124E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5988
2.5927 0.9637 0.9637 0.8261 0.8261 0.5803 0.5803 0.6116 0.3263 0.3263
0.3929 0.3929 0.3883 0.3504 0.2976 0.1426 0.1426 0.0739
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -24000.50231521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.38581392
PAW double counting = 3535141.46163577 -3534492.19872289
entropy T*S EENTRO = 0.01428497
eigenvalues EBANDS = -1698.35519837
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 972.16590053 eV
energy without entropy = 972.15161556 energy(sigma->0) = 972.16113888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 3879
total energy-change (2. order) : 0.5080195E+00 (-0.6022969E-01)
number of electron 294.0000190 magnetization 42.7166009
augmentation part -7.7955341 magnetization 13.3524433
Broyden mixing:
rms(total) = 0.74748E+01 rms(broyden)= 0.74747E+01
rms(prec ) = 0.79143E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5945
2.5908 0.9703 0.9703 0.8320 0.8320 0.5817 0.5817 0.4600 0.4600 0.6021
0.3980 0.3980 0.3862 0.3526 0.3005 0.1778 0.1778 0.1115 0.1115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -24000.96775111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.93470809
PAW double counting = 3533423.65091807 -3532774.34849849
entropy T*S EENTRO = 0.01405990
eigenvalues EBANDS = -1696.96991881
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 972.67391999 eV
energy without entropy = 972.65986008 energy(sigma->0) = 972.66923335
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4158
total energy-change (2. order) : 0.1877249E+01 (-0.1870128E-01)
number of electron 294.0000192 magnetization 42.0179075
augmentation part -7.7324823 magnetization 12.7950069
Broyden mixing:
rms(total) = 0.74463E+01 rms(broyden)= 0.74463E+01
rms(prec ) = 0.78754E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6203
2.5702 1.0492 1.0492 0.8114 0.8114 0.7787 0.7787 0.5798 0.5798 0.5642
0.3805 0.3805 0.2916 0.2916 0.3659 0.3659 0.2959 0.1823 0.1823 0.0972
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23997.20008144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 258.75229028
PAW double counting = 3533424.46808313 -3532775.02265615
entropy T*S EENTRO = 0.00313869
eigenvalues EBANDS = -1698.81000747
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 974.55116938 eV
energy without entropy = 974.54803069 energy(sigma->0) = 974.55012315
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4266
total energy-change (2. order) : 0.1259814E+02 (-0.3991529E+00)
number of electron 294.0000211 magnetization 41.1156228
augmentation part -7.2030251 magnetization 14.0107987
Broyden mixing:
rms(total) = 0.68112E+01 rms(broyden)= 0.68107E+01
rms(prec ) = 0.71297E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6219
2.6359 0.8927 0.8927 1.0405 1.0405 0.8130 0.8130 0.5832 0.5832 0.5533
0.3388 0.3388 0.3930 0.3930 0.3789 0.3579 0.2844 0.2357 0.2357 0.1588
0.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23956.37993417
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 256.28642041
PAW double counting = 3505751.17550151 -3505100.87605276
entropy T*S EENTRO = -0.05237128
eigenvalues EBANDS = -1725.36465223
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 987.14931381 eV
energy without entropy = 987.20168509 energy(sigma->0) = 987.16677090
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4149
total energy-change (2. order) : 0.4129575E+01 (-0.4876661E+00)
number of electron 294.0000212 magnetization 40.8023980
augmentation part -6.6363735 magnetization 15.7770431
Broyden mixing:
rms(total) = 0.58701E+01 rms(broyden)= 0.58698E+01
rms(prec ) = 0.60884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6059
2.6739 0.9061 0.9061 1.0276 1.0276 0.8095 0.8095 0.5785 0.5785 0.5591
0.3502 0.3502 0.3854 0.3854 0.3637 0.3637 0.2926 0.2452 0.2452 0.1971
0.1763 0.0973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23919.63992729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.21691714
PAW double counting = 3476455.10709493 -3475804.10341274
entropy T*S EENTRO = -0.05644076
eigenvalues EBANDS = -1755.60574450
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 991.27888912 eV
energy without entropy = 991.33532988 energy(sigma->0) = 991.29770270
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) :-0.1436559E+01 (-0.1873582E+00)
number of electron 294.0000206 magnetization 40.8630078
augmentation part -6.4679456 magnetization 17.2081969
Broyden mixing:
rms(total) = 0.57414E+01 rms(broyden)= 0.57411E+01
rms(prec ) = 0.59388E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6088
2.7107 0.9208 0.9208 1.0078 1.0078 0.8186 0.8186 0.5745 0.5745 0.5804
0.3184 0.3976 0.3976 0.4073 0.4073 0.3695 0.3695 0.3256 0.2797 0.2797
0.2533 0.1651 0.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23923.11905403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.76056472
PAW double counting = 3475603.74496698 -3474952.72148855
entropy T*S EENTRO = -0.03949918
eigenvalues EBANDS = -1754.14356201
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 989.84233027 eV
energy without entropy = 989.88182945 energy(sigma->0) = 989.85549666
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.1051819E+01 (-0.3977901E-01)
number of electron 294.0000205 magnetization 40.8396822
augmentation part -6.5360238 magnetization 16.8803694
Broyden mixing:
rms(total) = 0.58305E+01 rms(broyden)= 0.58304E+01
rms(prec ) = 0.60403E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5890
2.7060 0.9054 0.9054 1.0060 1.0060 0.8163 0.8163 0.5754 0.5754 0.5844
0.3898 0.3898 0.4096 0.4096 0.3751 0.3751 0.3285 0.2781 0.2781 0.2555
0.2446 0.2446 0.1648 0.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23928.11530165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.54548036
PAW double counting = 3471859.42649022 -3471208.48038227
entropy T*S EENTRO = -0.07788503
eigenvalues EBANDS = -1749.86829302
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 988.79051096 eV
energy without entropy = 988.86839598 energy(sigma->0) = 988.81647263
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) : 0.5527214E-01 (-0.8837733E-02)
number of electron 294.0000205 magnetization 40.6376991
augmentation part -6.5385878 magnetization 16.3351956
Broyden mixing:
rms(total) = 0.58160E+01 rms(broyden)= 0.58159E+01
rms(prec ) = 0.60245E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5920
2.7220 0.8579 0.8579 0.9971 0.9971 0.8112 0.8112 0.5673 0.5673 0.5800
0.5800 0.5781 0.3788 0.3788 0.4085 0.4085 0.3860 0.3860 0.3311 0.2761
0.2761 0.2585 0.1646 0.1236 0.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23926.82666865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.34752402
PAW double counting = 3471800.09144187 -3471149.11755347
entropy T*S EENTRO = -0.08235797
eigenvalues EBANDS = -1750.92700504
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 988.84578310 eV
energy without entropy = 988.92814107 energy(sigma->0) = 988.87323576
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) :-0.1041400E+01 (-0.9083903E-01)
number of electron 294.0000208 magnetization 40.2857651
augmentation part -6.4535375 magnetization 16.3087981
Broyden mixing:
rms(total) = 0.57451E+01 rms(broyden)= 0.57450E+01
rms(prec ) = 0.59466E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5994
2.7410 0.9350 0.9350 1.0469 0.9357 0.8073 0.8073 0.7323 0.7323 0.5817
0.5817 0.5839 0.3962 0.3962 0.4202 0.4202 0.3843 0.3843 0.3307 0.2799
0.2799 0.2551 0.2068 0.1644 0.1474 0.0974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 13199.32454443
-Hartree energ DENC = -23926.36578986
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 253.20414566
PAW double counting = 3474779.05204463 -3474127.98089471
entropy T*S EENTRO = -0.05849391
eigenvalues EBANDS = -1752.40703102
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 987.80438312 eV
energy without entropy = 987.86287704 energy(sigma->0) = 987.82388109
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------