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 18:10:54
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 0.013 0.463 0.077- 22 2.25 3 2.32 18 2.42 12 2.53
2 0.014 0.560 0.472- 43 0.92 11 2.59 4 2.63
3 0.277 0.461 0.182- 20 2.31 1 2.32 10 2.34
4 0.223 0.558 0.280- 44 0.90 61 1.66 2 2.63
5 0.004 0.239 0.434- 49 1.57 25 2.29 6 2.29 16 2.33
6 0.254 0.239 0.319- 50 1.42 24 2.29 5 2.29 8 2.33
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 11 2.44
10 0.254 0.389 0.315- 9 2.34 28 2.34 3 2.34 8 2.37
11 0.011 0.467 0.569- 42 2.19 32 2.28 13 2.32 9 2.44 2 2.59
12 0.015 0.552 0.972- 45 1.12 33 2.43 1 2.53 14 2.55
13 0.254 0.467 0.697- 11 2.32 30 2.34 19 2.35 14 2.64
14 0.244 0.561 0.802- 41 0.54 12 2.55 31 2.59 13 2.64
15 0.254 0.239 0.819- 51 1.41 34 2.29 17 2.33
16 0.004 0.312 0.564- 5 2.33 17 2.34 36 2.34 9 2.37
17 0.254 0.312 0.688- 15 2.33 16 2.34 19 2.37
18 0.004 0.389 0.938- 19 2.34 38 2.34 7 2.37 1 2.42
19 0.254 0.389 0.815- 18 2.34 37 2.34 13 2.35 17 2.37
20 0.519 0.471 0.057- 48 1.92 3 2.31 22 2.36 37 2.44
21 0.511 0.538 0.430- 75 1.51 23 2.60
22 0.765 0.462 0.188- 46 1.97 1 2.25 23 2.31 29 2.31 20 2.36
23 0.785 0.542 0.289- 46 1.05 22 2.31 21 2.60
24 0.504 0.239 0.434- 52 1.16 25 2.29 6 2.29
25 0.754 0.239 0.319- 53 1.54 24 2.29 5 2.29 27 2.33
26 0.504 0.312 0.064- 34 2.33 27 2.34 8 2.34 37 2.37
27 0.754 0.312 0.188- 25 2.33 7 2.34 26 2.34 29 2.37
28 0.504 0.389 0.438- 30 2.25 29 2.34 10 2.34
29 0.754 0.389 0.315- 22 2.31 9 2.34 28 2.34 27 2.37
30 0.509 0.452 0.583- 42 1.78 28 2.25 32 2.31 13 2.34
31 0.497 0.567 0.959- 47 0.95 33 2.49 14 2.59
32 0.766 0.467 0.689- 42 1.05 11 2.28 30 2.31 38 2.40 33 2.44
33 0.760 0.536 0.843- 48 1.93 12 2.43 32 2.44 31 2.49
34 0.504 0.239 0.934- 54 1.70 35 2.29 15 2.29 26 2.33
35 0.754 0.239 0.819- 55 1.45 34 2.29 36 2.33
36 0.754 0.312 0.688- 35 2.33 16 2.34 38 2.37
37 0.504 0.389 0.938- 19 2.34 38 2.34 26 2.37 20 2.44
38 0.754 0.389 0.815- 18 2.34 37 2.34 36 2.37 32 2.40
39 0.138 0.682 0.755- 66 0.97 56 1.84 58 2.27
40 0.565 0.706 0.551-
41 0.245 0.571 0.759- 14 0.54
42 0.738 0.447 0.606- 32 1.05 30 1.78 11 2.19
43 0.030 0.595 0.451- 2 0.92
44 0.245 0.593 0.280- 4 0.90
45 0.043 0.589 0.025- 12 1.12
46 0.858 0.534 0.209- 23 1.05 22 1.97
47 0.498 0.601 0.995- 31 0.95
48 0.720 0.477 0.951- 65 0.91 20 1.92 33 1.93
49 1.000 0.199 0.544- 5 1.57
50 0.254 0.194 0.242- 69 0.82 6 1.42
51 0.268 0.190 0.758- 15 1.41
52 0.562 0.202 0.482- 24 1.16
53 0.760 0.191 0.232- 72 0.75 25 1.54
54 0.509 0.189 0.037- 73 0.76 34 1.70
55 0.797 0.186 0.782- 74 1.22 35 1.45
56 0.259 0.707 0.889- 39 1.84
57 0.648 0.732 0.242-
58 0.858 0.672 0.819- 39 2.27
59 0.709 0.776 0.802-
60 0.083 0.588 0.624-
61 0.185 0.598 0.162- 4 1.66
62 0.929 0.598 0.106-
63 0.647 0.661 0.258-
64 0.414 0.607 0.111-
65 0.799 0.450 0.942- 48 0.91
66 0.142 0.696 0.672- 39 0.97
67 0.974 0.861 0.998-
68 0.029 0.144 0.476-
69 0.307 0.180 0.186- 50 0.82
70 0.135 0.184 0.660-
71 0.420 0.188 0.613-
72 0.765 0.162 0.246- 53 0.75
73 0.579 0.184 0.085- 54 0.76
74 0.849 0.180 0.676- 55 1.22
75 0.541 0.597 0.443- 21 1.51
-----------------------------------------------------------------------------
| |
| 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)
0.013345420 0.463211280 0.077244520
0.013633790 0.560199030 0.471814440
0.276880370 0.461380500 0.182203380
0.223278100 0.558337000 0.279574320
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
0.011404500 0.466715410 0.569432140
0.014771680 0.552176580 0.971581580
0.254140510 0.466902620 0.696886970
0.243731560 0.560781550 0.802259620
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
0.519388210 0.470646890 0.056961530
0.510831890 0.537985690 0.430047020
0.764725870 0.462056840 0.187510620
0.784572710 0.542057810 0.288856040
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
0.509097170 0.452268640 0.583193070
0.497245270 0.566916860 0.959043730
0.766176300 0.466593500 0.688613350
0.760020430 0.536458420 0.843458700
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
0.138068350 0.681650640 0.755058040
0.565173870 0.706456920 0.551016660
0.244544350 0.571250950 0.759078680
0.738406140 0.447085450 0.605522490
0.030135270 0.595049450 0.451375840
0.245180820 0.593315630 0.279514500
0.043378150 0.589300930 0.024538660
0.857759680 0.534082210 0.208864630
0.497961260 0.601221410 0.995483540
0.719578780 0.477034780 0.950840050
0.999608430 0.199246450 0.543814010
0.253848420 0.193872560 0.241705490
0.268277700 0.190475190 0.757703550
0.561578890 0.202291270 0.481579070
0.760103860 0.191276700 0.231812670
0.509203810 0.188912100 0.036917440
0.797237740 0.185947310 0.781751750
0.259207840 0.707417920 0.888873550
0.647654460 0.732174160 0.242077980
0.857972160 0.672441770 0.818639760
0.709423220 0.775552900 0.801983140
0.082663320 0.588254460 0.623501630
0.184972310 0.598461080 0.161907160
0.929443030 0.598441810 0.106004120
0.647359800 0.660578690 0.258097210
0.413878610 0.606955090 0.111080670
0.799058320 0.450422220 0.941944060
0.141655060 0.695864780 0.671506770
0.973954710 0.861480900 0.997834580
0.029004320 0.143786180 0.476251750
0.307048820 0.179635290 0.185655370
0.135415480 0.184448660 0.660142540
0.419989170 0.187916670 0.612873240
0.765239000 0.162322460 0.245781940
0.579328260 0.183729450 0.084710250
0.849101040 0.180296930 0.676479290
0.540563920 0.596645620 0.443024870
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)
0.01334542 0.46321128 0.07724452
0.01363379 0.56019903 0.47181444
0.27688037 0.46138050 0.18220338
0.22327810 0.55833700 0.27957432
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
0.01140450 0.46671541 0.56943214
0.01477168 0.55217658 0.97158158
0.25414051 0.46690262 0.69688697
0.24373156 0.56078155 0.80225962
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
0.51938821 0.47064689 0.05696153
0.51083189 0.53798569 0.43004702
0.76472587 0.46205684 0.18751062
0.78457271 0.54205781 0.28885604
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
0.50909717 0.45226864 0.58319307
0.49724527 0.56691686 0.95904373
0.76617630 0.46659350 0.68861335
0.76002043 0.53645842 0.84345870
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
0.13806835 0.68165064 0.75505804
0.56517387 0.70645692 0.55101666
0.24454435 0.57125095 0.75907868
0.73840614 0.44708545 0.60552249
0.03013527 0.59504945 0.45137584
0.24518082 0.59331563 0.27951450
0.04337815 0.58930093 0.02453866
0.85775968 0.53408221 0.20886463
0.49796126 0.60122141 0.99548354
0.71957878 0.47703478 0.95084005
0.99960843 0.19924645 0.54381401
0.25384842 0.19387256 0.24170549
0.26827770 0.19047519 0.75770355
0.56157889 0.20229127 0.48157907
0.76010386 0.19127670 0.23181267
0.50920381 0.18891210 0.03691744
0.79723774 0.18594731 0.78175175
0.25920784 0.70741792 0.88887355
0.64765446 0.73217416 0.24207798
0.85797216 0.67244177 0.81863976
0.70942322 0.77555290 0.80198314
0.08266332 0.58825446 0.62350163
0.18497231 0.59846108 0.16190716
0.92944303 0.59844181 0.10600412
0.64735980 0.66057869 0.25809721
0.41387861 0.60695509 0.11108067
0.79905832 0.45042222 0.94194406
0.14165506 0.69586478 0.67150677
0.97395471 0.86148090 0.99783458
0.02900432 0.14378618 0.47625175
0.30704882 0.17963529 0.18565537
0.13541548 0.18444866 0.66014254
0.41998917 0.18791667 0.61287324
0.76523900 0.16232246 0.24578194
0.57932826 0.18372945 0.08471025
0.84910104 0.18029693 0.67647929
0.54056392 0.59664562 0.44302487
position of ions in cartesian coordinates (Angst):
0.10226729 11.73138152 0.83711895
0.10447710 14.18771267 5.11317576
2.12176196 11.68501482 1.97458540
1.71100241 14.14055453 3.02981960
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
0.08739382 11.82012782 6.17108415
0.11319686 13.98453450 10.52928219
1.94750414 11.82486913 7.55234528
1.86773932 14.20246569 8.69429609
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
3.98012379 11.91969727 0.61730691
3.91455586 13.62513318 4.66053137
5.86017081 11.70214394 2.03210134
6.01225913 13.72826451 3.13040801
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
3.90126252 11.45424603 6.32021493
3.81044023 14.35784978 10.39340625
5.87128560 11.81704030 7.46268191
5.82411256 13.58645324 9.14078123
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
1.05803157 17.26362044 8.18276029
4.33098388 17.89186925 5.97151081
1.87396781 14.46761581 8.22633302
5.65848009 11.32297552 6.56220466
0.23092959 15.07034138 4.89167734
1.87884514 15.02643031 3.02917131
0.33241110 14.92475321 0.26593184
6.57309820 13.52627287 2.26352030
3.81592693 15.22665367 10.78831395
5.51420415 12.08147825 10.30450084
7.66009936 5.04615544 5.89345382
1.94526583 4.91005523 2.61942524
2.05583884 4.82401276 8.21143037
4.30343519 5.12326916 5.21899759
5.82475189 4.84431196 2.51221418
3.90207972 4.78442563 0.40008390
6.10931253 4.70933876 8.47204697
1.98633560 17.91620773 9.63295377
4.96304089 18.54318921 2.62346201
6.57472646 17.03039476 8.87181193
5.43638108 19.64180786 8.69129980
0.63345729 14.89825010 6.75704927
1.41746131 15.15674500 1.75462999
7.12241488 15.15625697 1.14879421
4.96078288 16.72994802 2.79706657
3.17159318 15.37186600 1.20381010
6.12326381 11.40748323 10.20809268
1.08551689 17.62361059 7.27729346
7.46351234 21.81803757 10.81379278
0.22226300 3.64155755 5.16126404
2.35294581 4.54947928 2.01199552
1.03770236 4.67138365 7.15413634
3.21841901 4.75921517 6.64186665
5.86410298 4.11101109 2.66360279
4.43945039 4.65316880 0.91802700
6.50674618 4.56623611 7.33118195
4.14239538 15.11076630 4.80117570
--------------------------------------------------------------------------------------------------------
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 530059. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7052. 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 1394
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 : 3717
total energy-change (2. order) : 0.2279116E+04 (-0.1009415E+05)
number of electron 294.0000000 magnetization 75.0000000
augmentation part 294.0000000 magnetization 75.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -34853.02091890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.33894359
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00682044
eigenvalues EBANDS = -770.59325836
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 2279.11596522 eV
energy without entropy = 2279.10914477 energy(sigma->0) = 2279.11369174
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4806
total energy-change (2. order) :-0.2029091E+04 (-0.1934282E+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 = 24487.85671410
-Hartree energ DENC = -34853.02091890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.33894359
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01172737
eigenvalues EBANDS = -2799.68918452
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 250.02494598 eV
energy without entropy = 250.01321862 energy(sigma->0) = 250.02103686
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) :-0.3097530E+03 (-0.3042302E+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 = 24487.85671410
-Hartree energ DENC = -34853.02091890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.33894359
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.03371669
eigenvalues EBANDS = -3109.46422066
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -59.72810084 eV
energy without entropy = -59.76181753 energy(sigma->0) = -59.73933974
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4680
total energy-change (2. order) :-0.1050052E+02 (-0.1045122E+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 = 24487.85671410
-Hartree energ DENC = -34853.02091890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.33894359
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.03040280
eigenvalues EBANDS = -3119.96142927
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.22862334 eV
energy without entropy = -70.25902614 energy(sigma->0) = -70.23875760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4662
total energy-change (2. order) :-0.2608771E+00 (-0.2607119E+00)
number of electron 294.0000198 magnetization 69.1133532
augmentation part 0.5258722 magnetization 57.8137461
Broyden mixing:
rms(total) = 0.32663E+03 rms(broyden)= 0.32663E+03
rms(prec ) = 0.32664E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -34853.02091890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 175.33894359
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.03012590
eigenvalues EBANDS = -3120.22202952
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -70.48950048 eV
energy without entropy = -70.51962639 energy(sigma->0) = -70.49954245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 3915
total energy-change (2. order) : 0.2146603E+03 (-0.4127511E+02)
number of electron 294.0000184 magnetization 61.9159997
augmentation part -1.8520176 magnetization 44.5615719
Broyden mixing:
rms(total) = 0.10869E+03 rms(broyden)= 0.10869E+03
rms(prec ) = 0.10869E+03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
1.4769
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35539.27900756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 284.01165985
PAW double counting = 7726625.14550965 -7725967.63644096
entropy T*S EENTRO = 0.02908070
eigenvalues EBANDS = -2308.99258545
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 144.17078823 eV
energy without entropy = 144.14170753 energy(sigma->0) = 144.16109467
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) :-0.5389933E+03 (-0.5026682E+03)
number of electron 294.0000205 magnetization 59.7206244
augmentation part -2.9540634 magnetization 41.5898100
Broyden mixing:
rms(total) = 0.27698E+02 rms(broyden)= 0.27668E+02
rms(prec ) = 0.27769E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9911
1.5375 0.4448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35729.33951791
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.33998733
PAW double counting = 16888072.17293510-16887426.95040378
entropy T*S EENTRO = 0.02701935
eigenvalues EBANDS = -2636.96510121
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.82250911 eV
energy without entropy = -394.84952846 energy(sigma->0) = -394.83151556
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 3951
total energy-change (2. order) : 0.5516464E+03 (-0.3781000E+03)
number of electron 294.0000178 magnetization 56.4104708
augmentation part -3.0758794 magnetization 35.3359429
Broyden mixing:
rms(total) = 0.12320E+02 rms(broyden)= 0.12276E+02
rms(prec ) = 0.12304E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8837
1.5521 0.5496 0.5496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35828.36148228
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.38306658
PAW double counting = 17716289.20713731-17715644.95354337
entropy T*S EENTRO = 0.00954844
eigenvalues EBANDS = -2026.35343637
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 156.82386230 eV
energy without entropy = 156.81431387 energy(sigma->0) = 156.82067949
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4113
total energy-change (2. order) :-0.1472222E+02 (-0.9990441E+01)
number of electron 294.0000178 magnetization 50.3420878
augmentation part -2.8374124 magnetization 32.4952494
Broyden mixing:
rms(total) = 0.10827E+02 rms(broyden)= 0.10825E+02
rms(prec ) = 0.10868E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1359
2.1485 1.4784 0.4583 0.4583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35738.60933929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 296.31651345
PAW double counting = 18023380.55791576-18022735.28473292
entropy T*S EENTRO = 0.00287779
eigenvalues EBANDS = -2111.77416176
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 142.10164504 eV
energy without entropy = 142.09876724 energy(sigma->0) = 142.10068577
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4266
total energy-change (2. order) :-0.2491421E+02 (-0.1071476E+02)
number of electron 294.0000179 magnetization 46.9987555
augmentation part -2.6113498 magnetization 28.1938754
Broyden mixing:
rms(total) = 0.24757E+02 rms(broyden)= 0.24757E+02
rms(prec ) = 0.24807E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0665
2.6079 1.3647 0.5483 0.4058 0.4058
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35782.20525640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.05442748
PAW double counting = 18057059.74392438-18056413.24005336
entropy T*S EENTRO = 0.01194791
eigenvalues EBANDS = -2077.07012835
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 117.18743367 eV
energy without entropy = 117.17548576 energy(sigma->0) = 117.18345103
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4554
total energy-change (2. order) :-0.1019849E+02 (-0.4501512E+01)
number of electron 294.0000180 magnetization 44.6945918
augmentation part -2.3250354 magnetization 24.2374463
Broyden mixing:
rms(total) = 0.14827E+02 rms(broyden)= 0.14827E+02
rms(prec ) = 0.14872E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
3.1089 1.1369 0.8394 0.6357 0.4171 0.4171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35787.06765311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.52939830
PAW double counting = 19227030.28129598-19226384.71800913
entropy T*S EENTRO = -0.03165758
eigenvalues EBANDS = -2071.89699945
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 106.98894701 eV
energy without entropy = 107.02060459 energy(sigma->0) = 106.99949954
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 4257
total energy-change (2. order) :-0.1134052E+02 (-0.1208568E+02)
number of electron 294.0000181 magnetization 42.8870735
augmentation part -2.5648867 magnetization 24.1654610
Broyden mixing:
rms(total) = 0.85234E+01 rms(broyden)= 0.85234E+01
rms(prec ) = 0.85703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0301
3.2190 0.9989 0.9989 0.7258 0.4470 0.4470 0.3737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35854.70391026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.46804019
PAW double counting = 20065583.43875202-20064938.36075704
entropy T*S EENTRO = 0.01076001
eigenvalues EBANDS = -2011.09702773
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 95.64842919 eV
energy without entropy = 95.63766919 energy(sigma->0) = 95.64484252
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 4176
total energy-change (2. order) :-0.3464772E+01 (-0.1734001E+01)
number of electron 294.0000180 magnetization 41.5896671
augmentation part -2.5721907 magnetization 24.9774930
Broyden mixing:
rms(total) = 0.38627E+01 rms(broyden)= 0.38627E+01
rms(prec ) = 0.38766E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9848
3.1514 1.1225 1.1225 0.6342 0.6342 0.4121 0.4121 0.3895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35808.89226875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 262.38775175
PAW double counting = 20488088.86547270-20487443.54676693
entropy T*S EENTRO = 0.01833771
eigenvalues EBANDS = -2057.54144120
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 92.18365729 eV
energy without entropy = 92.16531958 energy(sigma->0) = 92.17754472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4230
total energy-change (2. order) :-0.1763717E+01 (-0.6289424E+00)
number of electron 294.0000179 magnetization 38.5584053
augmentation part -2.6475326 magnetization 21.7623222
Broyden mixing:
rms(total) = 0.29344E+01 rms(broyden)= 0.29343E+01
rms(prec ) = 0.29544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9864
3.0749 1.1740 1.1740 0.9767 0.6474 0.6474 0.4244 0.4244 0.3342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35808.01457226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 261.84206002
PAW double counting = 20561400.31858812-20560754.98326707
entropy T*S EENTRO = 0.00401369
eigenvalues EBANDS = -2059.63945400
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 90.41994051 eV
energy without entropy = 90.41592682 energy(sigma->0) = 90.41860261
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) :-0.9406883E+01 (-0.8355584E+00)
number of electron 294.0000177 magnetization 36.9204795
augmentation part -2.5977924 magnetization 20.2894038
Broyden mixing:
rms(total) = 0.10688E+01 rms(broyden)= 0.10687E+01
rms(prec ) = 0.10825E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9797
2.8846 1.6839 1.1174 1.1174 0.6563 0.5701 0.5701 0.4273 0.4273 0.3425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35782.15070914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.35285934
PAW double counting = 20545799.45591469-20545153.81406451
entropy T*S EENTRO = 0.03765139
eigenvalues EBANDS = -2088.76116579
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 81.01305799 eV
energy without entropy = 80.97540660 energy(sigma->0) = 81.00050753
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4014
total energy-change (2. order) :-0.7421050E+01 (-0.3308492E+00)
number of electron 294.0000177 magnetization 35.6883507
augmentation part -2.5358837 magnetization 19.8113728
Broyden mixing:
rms(total) = 0.93501E+00 rms(broyden)= 0.93497E+00
rms(prec ) = 0.94950E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9368
2.9702 1.5900 1.1084 1.1084 0.5789 0.5789 0.5971 0.5971 0.4173 0.4173
0.3417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35761.77498173
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 250.95057421
PAW double counting = 20428928.26398034-20428283.05474173
entropy T*S EENTRO = 0.02514389
eigenvalues EBANDS = -2111.71053945
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 73.59200754 eV
energy without entropy = 73.56686365 energy(sigma->0) = 73.58362624
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4194
total energy-change (2. order) :-0.2613416E+01 (-0.1556556E+00)
number of electron 294.0000178 magnetization 33.7865092
augmentation part -2.5780133 magnetization 18.1581917
Broyden mixing:
rms(total) = 0.87707E+00 rms(broyden)= 0.87706E+00
rms(prec ) = 0.88068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9389
2.8792 1.7490 0.9715 0.9715 0.8382 0.8382 0.6705 0.6705 0.4287 0.4287
0.4735 0.3472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35761.81111621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 249.31542738
PAW double counting = 20488862.18473398-20488216.75426584
entropy T*S EENTRO = 0.01950313
eigenvalues EBANDS = -2112.86826254
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 70.97859191 eV
energy without entropy = 70.95908878 energy(sigma->0) = 70.97209087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.6450895E+01 (-0.1954745E+00)
number of electron 294.0000177 magnetization 33.5534925
augmentation part -2.6078550 magnetization 18.8705710
Broyden mixing:
rms(total) = 0.11242E+01 rms(broyden)= 0.11242E+01
rms(prec ) = 0.11276E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8804
2.8483 1.7942 1.0086 1.0086 0.8075 0.8075 0.6620 0.6620 0.4276 0.4276
0.4869 0.3467 0.1577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35750.57862620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.07377940
PAW double counting = 20444617.01804036-20443971.52005798
entropy T*S EENTRO = -0.00846269
eigenvalues EBANDS = -2126.34954777
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 64.52769712 eV
energy without entropy = 64.53615981 energy(sigma->0) = 64.53051802
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4518
total energy-change (2. order) :-0.7178322E+00 (-0.1237541E-01)
number of electron 294.0000177 magnetization 33.6651627
augmentation part -2.6097038 magnetization 19.1195613
Broyden mixing:
rms(total) = 0.10313E+01 rms(broyden)= 0.10313E+01
rms(prec ) = 0.10346E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9019
2.7739 1.9689 0.8191 1.0467 1.0467 0.8100 0.8100 0.6657 0.6657 0.4289
0.4289 0.4653 0.3603 0.3366
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35750.32161579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 244.61509448
PAW double counting = 20461726.13967498-20461080.59866093
entropy T*S EENTRO = -0.00887144
eigenvalues EBANDS = -2126.90832842
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 63.80986488 eV
energy without entropy = 63.81873632 energy(sigma->0) = 63.81282203
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4068
total energy-change (2. order) : 0.4769263E+00 (-0.4296453E-02)
number of electron 294.0000177 magnetization 32.7235320
augmentation part -2.6087077 magnetization 18.0596373
Broyden mixing:
rms(total) = 0.97735E+00 rms(broyden)= 0.97735E+00
rms(prec ) = 0.98072E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9601
2.7633 1.6130 2.1005 1.1227 1.1227 0.9460 0.9460 0.6372 0.6372 0.4241
0.4241 0.3458 0.4508 0.4342 0.4342
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35750.78810856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 244.88067990
PAW double counting = 20453752.80066444-20453107.23609487
entropy T*S EENTRO = -0.00724199
eigenvalues EBANDS = -2126.25567973
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 64.28679120 eV
energy without entropy = 64.29403319 energy(sigma->0) = 64.28920520
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 3924
total energy-change (2. order) : 0.3645858E+00 (-0.1309808E+01)
number of electron 294.0000176 magnetization 32.2333249
augmentation part -2.6220328 magnetization 16.6621130
Broyden mixing:
rms(total) = 0.14017E+01 rms(broyden)= 0.14017E+01
rms(prec ) = 0.14040E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9766
2.8275 1.9815 1.6413 1.4719 1.4719 0.8809 0.8809 0.6054 0.6054 0.5843
0.5843 0.4253 0.4253 0.3453 0.4475 0.4475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35752.35294275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 244.42178910
PAW double counting = 20392528.81030717-20391883.17850604
entropy T*S EENTRO = 0.01770633
eigenvalues EBANDS = -2123.95954879
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 64.65137704 eV
energy without entropy = 64.63367071 energy(sigma->0) = 64.64547493
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4221
total energy-change (2. order) :-0.2832433E+01 (-0.1297024E+00)
number of electron 294.0000177 magnetization 31.2677183
augmentation part -2.6233037 magnetization 15.6406670
Broyden mixing:
rms(total) = 0.90571E+00 rms(broyden)= 0.90570E+00
rms(prec ) = 0.91089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0328
2.6595 2.6543 1.6951 1.6951 1.7087 0.7788 0.7788 0.8395 0.8395 0.6569
0.6569 0.4251 0.4251 0.4863 0.4863 0.3456 0.4268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35753.70895620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 241.70590857
PAW double counting = 20335869.20211601-20335223.07981725
entropy T*S EENTRO = 0.01939459
eigenvalues EBANDS = -2123.21227324
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 61.81894449 eV
energy without entropy = 61.79954990 energy(sigma->0) = 61.81247963
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) : 0.3355640E+01 (-0.1224537E+01)
number of electron 294.0000175 magnetization 31.2749123
augmentation part -2.6175939 magnetization 15.4109843
Broyden mixing:
rms(total) = 0.11439E+01 rms(broyden)= 0.11438E+01
rms(prec ) = 0.11502E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9594
2.1434 2.5707 2.0018 1.5624 1.5624 0.8429 0.8429 0.7404 0.7404 0.6808
0.6808 0.4250 0.4250 0.4920 0.4920 0.3455 0.4278 0.2935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35748.98776735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.08643916
PAW double counting = 20142364.89120116-20141718.67246573
entropy T*S EENTRO = -0.00240623
eigenvalues EBANDS = -2128.03298890
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.17458411 eV
energy without entropy = 65.17699034 energy(sigma->0) = 65.17538619
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) : 0.6274039E-01 (-0.2831856E-01)
number of electron 294.0000175 magnetization 31.2713924
augmentation part -2.6247136 magnetization 15.4024218
Broyden mixing:
rms(total) = 0.11601E+01 rms(broyden)= 0.11601E+01
rms(prec ) = 0.11666E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9084
2.0890 2.5766 1.9930 1.5668 1.5668 0.8275 0.8275 0.7422 0.7422 0.6943
0.6943 0.4250 0.4250 0.4922 0.4922 0.3455 0.4282 0.3293 0.0022
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35749.02771794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.15982058
PAW double counting = 20141402.20464942-20140755.98589689
entropy T*S EENTRO = -0.00250439
eigenvalues EBANDS = -2128.00359828
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.23732450 eV
energy without entropy = 65.23982890 energy(sigma->0) = 65.23815930
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4878
total energy-change (2. order) :-0.8233644E-02 (-0.6374192E-03)
number of electron 294.0000175 magnetization 31.2630141
augmentation part -2.6249011 magnetization 15.3961275
Broyden mixing:
rms(total) = 0.11622E+01 rms(broyden)= 0.11622E+01
rms(prec ) = 0.11686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8634
2.1001 2.5726 1.9688 1.5797 1.5797 0.8288 0.8288 0.7403 0.7403 0.6910
0.6910 0.4250 0.4250 0.4925 0.4925 0.3455 0.4275 0.3152 0.0144 0.0099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35749.01057668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.15756432
PAW double counting = 20141728.82560179-20141082.60711107
entropy T*S EENTRO = -0.00258834
eigenvalues EBANDS = -2128.02637117
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.22909086 eV
energy without entropy = 65.23167920 energy(sigma->0) = 65.22995364
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4320
total energy-change (2. order) :-0.1800701E-01 (-0.5625055E-04)
number of electron 294.0000175 magnetization 31.1868483
augmentation part -2.6248059 magnetization 15.3227646
Broyden mixing:
rms(total) = 0.11594E+01 rms(broyden)= 0.11594E+01
rms(prec ) = 0.11658E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8393
1.9897 2.5796 1.9681 1.5840 1.5840 0.5011 0.7652 0.7652 0.7949 0.7949
0.6983 0.6983 0.4249 0.4249 0.4936 0.4936 0.4268 0.3455 0.1338 0.1338
0.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35748.94423949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 245.14885581
PAW double counting = 20142909.85397326-20142263.63516000
entropy T*S EENTRO = -0.00284708
eigenvalues EBANDS = -2128.10207065
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 65.21108385 eV
energy without entropy = 65.21393093 energy(sigma->0) = 65.21203287
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4023
total energy-change (2. order) :-0.4776235E+00 (-0.2803312E-02)
number of electron 294.0000175 magnetization 28.2936577
augmentation part -2.6245940 magnetization 12.4663899
Broyden mixing:
rms(total) = 0.11579E+01 rms(broyden)= 0.11579E+01
rms(prec ) = 0.11643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8771
2.4004 2.4004 1.4847 1.4847 1.5425 1.5425 0.6738 0.6738 0.8532 0.8532
0.6505 0.6505 0.6496 0.6496 0.4264 0.4264 0.4738 0.4738 0.3455 0.4430
0.1724 0.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35748.46072343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 244.82078737
PAW double counting = 20150584.33724261-20149938.11388946
entropy T*S EENTRO = -0.00485310
eigenvalues EBANDS = -2128.73767566
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 64.73346034 eV
energy without entropy = 64.73831344 energy(sigma->0) = 64.73507804
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) :-0.1181934E+02 (-0.7001798E+00)
number of electron 294.0000175 magnetization 24.7524030
augmentation part -2.6402942 magnetization 10.3365067
Broyden mixing:
rms(total) = 0.21383E+01 rms(broyden)= 0.21383E+01
rms(prec ) = 0.21411E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9271
2.8187 2.8187 1.6183 1.6183 1.4271 1.4271 0.8377 0.8377 0.8635 0.8635
0.8028 0.8028 0.6555 0.6555 0.4253 0.4253 0.5051 0.5051 0.3453 0.4310
0.4310 0.1827 0.0250
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35733.69380719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 236.21141335
PAW double counting = 20326890.16575139-20326243.80548159
entropy T*S EENTRO = -0.01976652
eigenvalues EBANDS = -2146.83655713
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 52.91412431 eV
energy without entropy = 52.93389082 energy(sigma->0) = 52.92071314
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4140
total energy-change (2. order) :-0.9039683E+01 (-0.7727846E+00)
number of electron 294.0000174 magnetization 23.7756689
augmentation part -2.6492271 magnetization 11.3449883
Broyden mixing:
rms(total) = 0.33276E+01 rms(broyden)= 0.33276E+01
rms(prec ) = 0.33310E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9245
3.0156 3.0156 1.5806 1.5806 1.4577 1.4577 0.9047 0.9047 0.9748 0.8070
0.8070 0.6507 0.6507 0.6909 0.5266 0.5266 0.4245 0.4245 0.3455 0.4166
0.4096 0.4096 0.0250 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35726.62518229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.80867583
PAW double counting = 20431679.29163495-20431032.78112337
entropy T*S EENTRO = -0.00389419
eigenvalues EBANDS = -2156.70824174
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.87444119 eV
energy without entropy = 43.87833539 energy(sigma->0) = 43.87573926
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4410
total energy-change (2. order) :-0.2744614E+01 (-0.1412048E+00)
number of electron 294.0000175 magnetization 22.8873671
augmentation part -2.6414113 magnetization 11.0413187
Broyden mixing:
rms(total) = 0.33915E+01 rms(broyden)= 0.33915E+01
rms(prec ) = 0.33935E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
3.0131 3.0131 1.5645 1.5645 1.4781 1.4781 0.9075 0.9075 0.9750 0.8008
0.8008 0.6522 0.6522 0.6921 0.5178 0.5178 0.4240 0.4240 0.3945 0.3463
0.3470 0.3470 0.0250 0.2294 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35723.03760330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 227.86744454
PAW double counting = 20438517.87097226-20437871.34027817
entropy T*S EENTRO = -0.01791325
eigenvalues EBANDS = -2161.10536699
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 41.12982710 eV
energy without entropy = 41.14774035 energy(sigma->0) = 41.13579818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4086
total energy-change (2. order) :-0.2647294E+01 (-0.1822054E+00)
number of electron 294.0000175 magnetization 22.8664118
augmentation part -2.6390094 magnetization 11.7561750
Broyden mixing:
rms(total) = 0.35249E+01 rms(broyden)= 0.35248E+01
rms(prec ) = 0.35279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8923
2.9792 2.9792 1.5627 1.5627 1.5057 1.5057 0.8135 0.8135 1.0154 0.5983
0.5983 0.7885 0.7885 0.6481 0.6481 0.6745 0.5317 0.5317 0.4253 0.4253
0.4208 0.4208 0.3454 0.4099 0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35720.99203755
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.23869712
PAW double counting = 20452746.00515270-20452099.46621109
entropy T*S EENTRO = -0.03171559
eigenvalues EBANDS = -2164.16392474
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 38.48253286 eV
energy without entropy = 38.51424845 energy(sigma->0) = 38.49310472
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4338
total energy-change (2. order) :-0.1933853E+00 (-0.2337621E-01)
number of electron 294.0000176 magnetization 22.8495574
augmentation part -2.6376842 magnetization 11.9107615
Broyden mixing:
rms(total) = 0.32526E+01 rms(broyden)= 0.32526E+01
rms(prec ) = 0.32563E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8743
2.9779 2.9779 1.5507 1.5507 1.5135 1.5135 0.8941 0.8941 1.0261 0.7749
0.7749 0.5557 0.5557 0.6464 0.6464 0.6625 0.5368 0.5368 0.4254 0.4254
0.4273 0.4273 0.3454 0.4102 0.3501 0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35721.00869359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.27443618
PAW double counting = 20433672.05903684-20433025.52369444
entropy T*S EENTRO = -0.03470939
eigenvalues EBANDS = -2164.36980000
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 38.28914760 eV
energy without entropy = 38.32385699 energy(sigma->0) = 38.30071740
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4194
total energy-change (2. order) :-0.2273911E+00 (-0.1021939E+00)
number of electron 294.0000176 magnetization 22.3665372
augmentation part -2.6361211 magnetization 11.2987193
Broyden mixing:
rms(total) = 0.32404E+01 rms(broyden)= 0.32404E+01
rms(prec ) = 0.32436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8825
2.9837 2.9837 1.5514 1.5514 1.4658 1.4658 0.9756 0.9756 0.7563 0.9967
0.6866 0.6866 0.7485 0.7485 0.7331 0.6598 0.6598 0.5250 0.5250 0.4257
0.4257 0.4298 0.4298 0.3452 0.3846 0.3846 0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35720.88520059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.05867984
PAW double counting = 20455635.87894449-20454989.35327906
entropy T*S EENTRO = -0.03155019
eigenvalues EBANDS = -2164.49840997
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 38.06175653 eV
energy without entropy = 38.09330672 energy(sigma->0) = 38.07227326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) :-0.6150084E+00 (-0.2009935E+00)
number of electron 294.0000176 magnetization 22.3586617
augmentation part -2.6169027 magnetization 11.3873047
Broyden mixing:
rms(total) = 0.34660E+01 rms(broyden)= 0.34660E+01
rms(prec ) = 0.34691E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8717
2.9122 2.9122 1.5398 1.5398 1.5106 1.5106 0.8548 1.0148 1.0148 1.0147
0.7476 0.7476 0.7694 0.7694 0.6457 0.6457 0.6727 0.5287 0.5287 0.4252
0.4252 0.4136 0.4136 0.3453 0.4075 0.3820 0.3820 0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35718.17479522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.64550173
PAW double counting = 20545652.14717004-20545005.59330738
entropy T*S EENTRO = -0.02616590
eigenvalues EBANDS = -2167.44422712
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.44674815 eV
energy without entropy = 37.47291406 energy(sigma->0) = 37.45547012
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4338
total energy-change (2. order) :-0.1204327E+00 (-0.4665299E-01)
number of electron 294.0000175 magnetization 22.5989364
augmentation part -2.6142095 magnetization 11.7158345
Broyden mixing:
rms(total) = 0.35631E+01 rms(broyden)= 0.35631E+01
rms(prec ) = 0.35663E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
2.9381 2.9381 1.5509 1.5509 1.4918 1.4918 0.8712 1.0143 1.0143 0.9923
0.7526 0.7526 0.7677 0.7677 0.7011 0.6476 0.6476 0.5268 0.5268 0.4252
0.4252 0.4166 0.4166 0.3453 0.4076 0.3934 0.3934 0.0277 0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35718.23879621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.63423071
PAW double counting = 20547890.48858738-20547243.93530603
entropy T*S EENTRO = -0.02673522
eigenvalues EBANDS = -2167.48823720
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.32631542 eV
energy without entropy = 37.35305065 energy(sigma->0) = 37.33522717
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4050
total energy-change (2. order) : 0.2896260E+00 (-0.1876286E-01)
number of electron 294.0000175 magnetization 22.6703077
augmentation part -2.6126211 magnetization 11.5466987
Broyden mixing:
rms(total) = 0.32357E+01 rms(broyden)= 0.32357E+01
rms(prec ) = 0.32390E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8540
3.0035 3.0035 1.6070 1.6070 1.0527 1.4636 1.4636 1.0196 1.0196 0.9953
0.7955 0.7955 0.7941 0.7941 0.6518 0.6518 0.1950 0.6584 0.5392 0.5392
0.4150 0.4150 0.4255 0.4255 0.4193 0.4193 0.4285 0.3454 0.3234 0.0250
0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35718.21726364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.86699080
PAW double counting = 20523664.49005792-20523017.95703510
entropy T*S EENTRO = -0.02220554
eigenvalues EBANDS = -2167.43717503
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.61594142 eV
energy without entropy = 37.63814696 energy(sigma->0) = 37.62334326
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) : 0.1388028E+01 (-0.4570288E+00)
number of electron 294.0000176 magnetization 20.4127393
augmentation part -2.6240421 magnetization 8.6827285
Broyden mixing:
rms(total) = 0.20717E+01 rms(broyden)= 0.20717E+01
rms(prec ) = 0.20774E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8628
3.1175 3.1175 1.5570 1.5570 1.1528 1.4243 1.4243 1.0668 1.0668 1.1995
0.9068 0.9068 0.7923 0.7923 0.2312 0.6446 0.6446 0.6496 0.3915 0.3915
0.5051 0.5051 0.4259 0.4259 0.4570 0.4570 0.4323 0.4323 0.3453 0.3824
0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35716.14054477
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.46396237
PAW double counting = 20480737.22221174-20480090.94037386
entropy T*S EENTRO = -0.00345025
eigenvalues EBANDS = -2168.49040740
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.00396984 eV
energy without entropy = 39.00742008 energy(sigma->0) = 39.00511992
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3852
total energy-change (2. order) :-0.2307433E+01 (-0.3858543E+00)
number of electron 294.0000176 magnetization 19.9032479
augmentation part -2.6097840 magnetization 9.4937774
Broyden mixing:
rms(total) = 0.54348E+01 rms(broyden)= 0.54348E+01
rms(prec ) = 0.54379E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8773
3.3336 3.3336 1.6172 1.6172 1.3961 1.0415 1.0415 1.3717 1.2980 1.2980
0.9555 0.9555 0.8030 0.8030 0.2448 0.5225 0.5225 0.6309 0.6309 0.6538
0.5030 0.5030 0.4265 0.4265 0.4394 0.4394 0.4471 0.4471 0.3453 0.3487
0.3487 0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35706.38032923
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.43659854
PAW double counting = 20693860.08583532-20693213.44942055
entropy T*S EENTRO = -0.03290527
eigenvalues EBANDS = -2178.85581388
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 36.69653694 eV
energy without entropy = 36.72944221 energy(sigma->0) = 36.70750536
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) : 0.8110921E+00 (-0.1930430E+00)
number of electron 294.0000175 magnetization 19.8746473
augmentation part -2.5922035 magnetization 9.5272266
Broyden mixing:
rms(total) = 0.56681E+01 rms(broyden)= 0.56681E+01
rms(prec ) = 0.56719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8534
3.3181 3.3181 1.6196 1.6196 1.3450 1.0441 1.0441 1.3907 1.2951 1.2951
0.9378 0.9378 0.8099 0.8099 0.2393 0.6287 0.6287 0.5097 0.5097 0.6440
0.5126 0.5126 0.4258 0.4258 0.4298 0.4298 0.4489 0.4489 0.3453 0.3685
0.3685 0.1468 0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35702.54730706
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.96083155
PAW double counting = 20714650.70854511-20714004.09373232
entropy T*S EENTRO = -0.03367935
eigenvalues EBANDS = -2182.37960086
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.50762907 eV
energy without entropy = 37.54130842 energy(sigma->0) = 37.51885552
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4518
total energy-change (2. order) : 0.5006181E+00 (-0.6953285E-01)
number of electron 294.0000175 magnetization 20.1073971
augmentation part -2.5932686 magnetization 9.7649589
Broyden mixing:
rms(total) = 0.60151E+01 rms(broyden)= 0.60151E+01
rms(prec ) = 0.60188E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8457
3.3527 3.3527 1.6238 1.6238 1.4276 1.3391 1.3391 1.3347 1.0286 1.0286
0.9274 0.9274 0.8051 0.8051 0.2472 0.6224 0.6224 0.4932 0.4932 0.6478
0.5132 0.5132 0.4280 0.4280 0.4253 0.4253 0.4511 0.4511 0.3453 0.3754
0.3754 0.3093 0.3093 0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35702.38763609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.26701872
PAW double counting = 20722254.57272647-20721607.96049259
entropy T*S EENTRO = -0.03303358
eigenvalues EBANDS = -2182.34290777
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 38.00824717 eV
energy without entropy = 38.04128074 energy(sigma->0) = 38.01925836
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4005
total energy-change (2. order) : 0.1928803E+00 (-0.1744339E-01)
number of electron 294.0000175 magnetization 19.4719071
augmentation part -2.5940451 magnetization 9.0000393
Broyden mixing:
rms(total) = 0.60047E+01 rms(broyden)= 0.60047E+01
rms(prec ) = 0.60086E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8537
3.3440 3.3440 1.6708 1.6708 1.1101 1.1101 1.4859 1.0568 1.0568 1.2728
1.2728 0.9252 0.9252 0.7977 0.7977 0.2488 0.5547 0.5547 0.6226 0.6226
0.6401 0.5225 0.5225 0.4565 0.4565 0.4271 0.4271 0.4286 0.4286 0.3453
0.3678 0.3678 0.3460 0.3460 0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35703.46047234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.50614428
PAW double counting = 20680886.60914483-20680240.00756250
entropy T*S EENTRO = -0.03268057
eigenvalues EBANDS = -2181.30601824
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 38.20112747 eV
energy without entropy = 38.23380804 energy(sigma->0) = 38.21202099
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------
eigenvalue-minimisations : 3933
total energy-change (2. order) :-0.1541093E+01 (-0.1040795E+00)
number of electron 294.0000175 magnetization 19.5556723
augmentation part -2.6022069 magnetization 9.3834430
Broyden mixing:
rms(total) = 0.64803E+01 rms(broyden)= 0.64803E+01
rms(prec ) = 0.64834E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8366
3.3550 3.3550 1.6179 1.6179 1.3045 1.4696 1.0552 1.0552 1.2833 1.2833
0.9264 0.9264 0.6146 0.6146 0.7987 0.7987 0.2484 0.6241 0.6241 0.5435
0.5435 0.6320 0.5265 0.5265 0.4574 0.4574 0.4258 0.4258 0.4202 0.4202
0.3453 0.3752 0.3752 0.3506 0.3506 0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35702.24491618
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 224.32907829
PAW double counting = 20791110.50765726-20790463.87247066
entropy T*S EENTRO = -0.03691061
eigenvalues EBANDS = -2182.91497556
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 36.66003456 eV
energy without entropy = 36.69694516 energy(sigma->0) = 36.67233809
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 43) ---------------------------------------
eigenvalue-minimisations : 3807
total energy-change (2. order) : 0.1325966E+01 (-0.2059769E+00)
number of electron 294.0000175 magnetization 19.4481589
augmentation part -2.6016254 magnetization 9.2720766
Broyden mixing:
rms(total) = 0.61963E+01 rms(broyden)= 0.61963E+01
rms(prec ) = 0.61999E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8884
3.6220 3.1630 1.9069 1.5228 1.5228 1.4120 1.4120 1.5077 1.1212 1.1212
1.2631 1.2631 0.9026 0.9026 0.7822 0.7822 0.2486 0.6059 0.6059 0.6277
0.6277 0.6297 0.5162 0.5162 0.4195 0.4195 0.4263 0.4263 0.4516 0.4516
0.4580 0.4580 0.3453 0.3926 0.3595 0.3595 0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35701.03999090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 225.12902203
PAW double counting = 20731135.42661809-20730488.75901569
entropy T*S EENTRO = -0.03436033
eigenvalues EBANDS = -2183.62884452
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 37.98600069 eV
energy without entropy = 38.02036102 energy(sigma->0) = 37.99745414
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 44) ---------------------------------------
eigenvalue-minimisations : 4032
total energy-change (2. order) : 0.1656180E+01 (-0.1092384E+00)
number of electron 294.0000175 magnetization 19.5555690
augmentation part -2.5992027 magnetization 9.3590483
Broyden mixing:
rms(total) = 0.64741E+01 rms(broyden)= 0.64741E+01
rms(prec ) = 0.64779E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9068
3.6645 3.1486 2.3275 1.6219 1.6219 1.7290 1.7290 1.5143 1.0848 1.0848
1.2474 1.2474 0.8906 0.8906 0.7721 0.7721 0.6379 0.6379 0.2486 0.6300
0.6300 0.6592 0.4386 0.4386 0.4766 0.4766 0.4888 0.4888 0.4264 0.4264
0.4537 0.4537 0.3453 0.3790 0.3790 0.3487 0.3487 0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35700.66729753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 226.55202956
PAW double counting = 20712450.52846853-20711803.82716095
entropy T*S EENTRO = -0.03277702
eigenvalues EBANDS = -2183.80365408
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 39.64218052 eV
energy without entropy = 39.67495755 energy(sigma->0) = 39.65310620
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 45) ---------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) : 0.4088213E+01 (-0.1912996E+00)
number of electron 294.0000175 magnetization 19.6644067
augmentation part -2.5866313 magnetization 9.4212081
Broyden mixing:
rms(total) = 0.69796E+01 rms(broyden)= 0.69796E+01
rms(prec ) = 0.69841E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
3.4483 3.4483 2.6587 1.6468 1.6468 1.7687 1.7687 1.4607 1.0829 1.0829
1.2288 1.2288 0.9166 0.9166 0.8008 0.8008 0.6624 0.6624 0.2486 0.6182
0.6182 0.5235 0.5235 0.6209 0.5580 0.5580 0.4193 0.4193 0.4260 0.4260
0.4770 0.4770 0.4270 0.4270 0.3453 0.4239 0.3707 0.3707 0.0250 0.1817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35698.53650384
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 229.94499668
PAW double counting = 20655403.53922068-20654756.53776010
entropy T*S EENTRO = -0.03603157
eigenvalues EBANDS = -2185.53610081
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 43.73039305 eV
energy without entropy = 43.76642462 energy(sigma->0) = 43.74240357
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 46) ---------------------------------------
eigenvalue-minimisations : 4023
total energy-change (2. order) : 0.5438828E+01 (-0.4787039E+00)
number of electron 294.0000176 magnetization 19.8891776
augmentation part -2.5649231 magnetization 9.4097762
Broyden mixing:
rms(total) = 0.93495E+01 rms(broyden)= 0.93495E+01
rms(prec ) = 0.93546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9015
3.4284 3.4284 2.7097 1.6409 1.6409 1.6968 1.6968 1.4752 1.0850 1.0850
1.2291 1.2291 0.9169 0.9169 0.6737 0.6737 0.8046 0.8046 0.2486 0.5672
0.5672 0.6179 0.6179 0.6206 0.5433 0.5433 0.4223 0.4223 0.4261 0.4261
0.4632 0.4632 0.4503 0.4503 0.4054 0.3453 0.3621 0.3621 0.0250 0.1817
0.2965
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 24487.85671410
-Hartree energ DENC = -35696.10385793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 234.35288646
PAW double counting = 20650769.60784744-20650122.40761542
entropy T*S EENTRO = -0.04088260
eigenvalues EBANDS = -2187.13172921
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 49.16922074 eV
energy without entropy = 49.21010334 energy(sigma->0) = 49.18284828
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 47) ---------------------------------------
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| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| Error EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
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