vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.12 20:59:40
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 0.739 0.317 0.840- 42 1.33 60 1.50 36 1.66 46 1.77 38 1.82 35 2.01 31 2.17
2 0.202 0.042 0.321-
3 0.019 0.391 0.820- 18 1.28 19 1.79 38 2.05
4 0.872 0.924 0.111- 59 1.95
5 0.003 0.239 0.433- 11 1.26 6 2.29 25 2.29 16 2.33
6 0.253 0.239 0.318- 5 2.29 24 2.29 8 2.33
7 0.003 0.312 0.064- 8 2.34 27 2.34 18 2.37
8 0.253 0.312 0.188- 6 2.33 7 2.34 26 2.34 10 2.37
9 0.003 0.388 0.438- 14 0.25 10 2.34 29 2.34 16 2.37
10 0.253 0.388 0.314- 68 1.18 14 2.33 28 2.34 9 2.34 8 2.37
11 0.861 0.247 0.378- 25 1.08 5 1.26
12 0.522 0.452 0.362- 57 1.67 28 1.82 29 2.45
13 0.601 0.992 0.292- 58 2.00 59 2.50
14 0.021 0.384 0.454- 9 0.25 16 2.18 10 2.33 29 2.56
15 0.253 0.239 0.818- 34 2.29 17 2.33 33 2.37
16 0.003 0.312 0.564- 14 2.18 5 2.33 17 2.34 36 2.34 9 2.37
17 0.253 0.312 0.688- 40 2.18 15 2.33 16 2.34 19 2.37
18 0.003 0.388 0.938- 3 1.28 42 2.09 38 2.34 19 2.34 7 2.37 56 2.41
19 0.253 0.388 0.814- 3 1.79 18 2.34 37 2.34 17 2.37
20 0.363 0.550 0.085-
21 0.795 0.534 0.967- 56 2.09
22 0.166 0.541 0.411- 30 2.61
23 0.323 0.839 0.056- 53 1.78 39 2.36
24 0.503 0.239 0.433- 44 0.67 25 2.29 6 2.29
25 0.753 0.239 0.318- 11 1.08 5 2.29 24 2.29 27 2.33
26 0.503 0.312 0.064- 31 1.81 34 2.33 8 2.34 27 2.34 37 2.37
27 0.753 0.312 0.188- 66 1.56 25 2.33 26 2.34 7 2.34 29 2.37 31 2.49
28 0.503 0.388 0.438- 57 0.58 40 1.76 12 1.82 10 2.34 29 2.34
29 0.753 0.388 0.314- 57 2.08 28 2.34 9 2.34 27 2.37 12 2.45 14 2.56
30 0.467 0.588 0.434- 22 2.61 32 2.63
31 0.650 0.360 0.002- 42 1.30 37 1.50 26 1.81 1 2.17 38 2.29 27 2.49 56 2.52
32 0.359 0.678 0.341- 73 0.39 30 2.63
33 0.511 0.237 0.698- 35 2.26 15 2.37 34 2.55 36 2.64
34 0.503 0.239 0.933- 15 2.29 35 2.29 26 2.33 33 2.55
35 0.753 0.239 0.818- 1 2.01 33 2.26 34 2.29 36 2.33
36 0.753 0.312 0.688- 60 1.47 1 1.66 46 1.73 35 2.33 16 2.34 38 2.37 33 2.64
37 0.503 0.388 0.938- 71 1.44 31 1.50 42 2.03 19 2.34 38 2.34 26 2.37
38 0.753 0.388 0.814- 42 1.17 60 1.56 1 1.82 3 2.05 46 2.14 31 2.29 37 2.34 18 2.34
56 2.34 36 2.37
39 0.453 0.901 0.189- 53 0.95 59 1.50 23 2.36
40 0.377 0.342 0.522- 28 1.76 17 2.18 57 2.18
41 0.762 0.172 0.560-
42 0.748 0.362 0.903- 38 1.17 31 1.30 1 1.33 37 2.03 18 2.09
43 0.357 0.713 0.121-
44 0.482 0.231 0.491- 24 0.67
45 0.258 0.079 0.080-
46 0.558 0.335 0.747- 36 1.73 1 1.77 38 2.14
47 0.644 0.727 0.114-
48 0.973 0.811 0.114-
49 0.482 0.529 0.718-
50 0.319 0.889 0.707-
51 0.283 0.152 0.071-
52 0.122 0.687 0.814-
53 0.397 0.868 0.195- 39 0.95 23 1.78
54 0.913 0.013 0.901-
55 0.583 0.745 0.521- 64 0.90
56 0.774 0.452 0.970- 21 2.09 38 2.34 18 2.41 31 2.52
57 0.566 0.399 0.451- 28 0.58 12 1.67 29 2.08 40 2.18
58 0.601 0.035 0.447- 13 2.00
59 0.649 0.905 0.185- 39 1.50 4 1.95 13 2.50
60 0.873 0.344 0.761- 36 1.47 1 1.50 38 1.56
61 0.363 0.600 0.956-
62 0.304 0.831 0.764-
63 0.367 0.504 0.315-
64 0.531 0.747 0.595- 55 0.90
65 0.152 0.476 0.765-
66 0.891 0.315 0.293- 27 1.56
67 0.111 0.675 0.460-
68 0.107 0.391 0.278- 10 1.18
69 0.128 0.577 0.601-
70 0.649 0.512 0.701-
71 0.547 0.442 0.910- 37 1.44
72 0.675 0.489 0.608-
73 0.312 0.675 0.354- 32 0.39
74 0.792 0.804 0.845-
75 0.343 0.857 0.564-
-----------------------------------------------------------------------------
| |
| 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)
0.738704060 0.317285170 0.840086840
0.201746730 0.041892090 0.321372960
0.019358950 0.391306150 0.819986180
0.872031080 0.924364330 0.110727110
0.002553860 0.238598160 0.433330250
0.252553860 0.238598160 0.318344850
0.002553860 0.311515520 0.063947390
0.252553860 0.311515520 0.187727710
0.002553860 0.388019650 0.437559840
0.252553860 0.388019650 0.314115260
0.861470400 0.247459600 0.378243240
0.522139580 0.451773470 0.362232930
0.600926930 0.991704250 0.291819200
0.021359540 0.383601170 0.453993450
0.252553860 0.238598160 0.818344850
0.002553860 0.311515520 0.563947390
0.252553860 0.311515520 0.687727710
0.002553860 0.388019650 0.937559840
0.252553860 0.388019650 0.814115260
0.362857880 0.550273000 0.085432830
0.794739080 0.533934490 0.967057130
0.166225440 0.540687550 0.411081870
0.322573470 0.838771760 0.056135300
0.502553860 0.238598160 0.433330250
0.752553860 0.238598160 0.318344850
0.502553860 0.311515520 0.063947390
0.752553860 0.311515520 0.187727710
0.502553860 0.388019650 0.437559840
0.752553860 0.388019650 0.314115260
0.467362650 0.587551170 0.433624640
0.650481100 0.360386260 0.001735340
0.359175890 0.677770660 0.341295120
0.511450330 0.237119250 0.698339380
0.502553860 0.238598160 0.933330250
0.752553860 0.238598160 0.818344850
0.752553860 0.311515520 0.687727710
0.502553860 0.388019650 0.937559840
0.752553860 0.388019650 0.814115260
0.453348070 0.901038200 0.188872990
0.377008020 0.342465980 0.522325020
0.762366320 0.171976720 0.560118980
0.748244610 0.362075380 0.903415150
0.357198850 0.713287510 0.121267830
0.482492620 0.231341270 0.490887860
0.257879440 0.079473490 0.080231360
0.557524260 0.334637200 0.746725410
0.643699690 0.727298160 0.113900130
0.972991550 0.811032540 0.114077570
0.481551430 0.529222990 0.717941610
0.319032290 0.889027310 0.706915310
0.283388780 0.152437190 0.070941420
0.122220370 0.687277000 0.814207310
0.397203350 0.867927390 0.195472120
0.912974370 0.012886030 0.901321930
0.583300830 0.745036850 0.520826010
0.773833150 0.451587450 0.969871100
0.565765260 0.399422520 0.450866580
0.600957260 0.034599330 0.446616210
0.648729470 0.905278650 0.185467110
0.873013500 0.343981190 0.761162110
0.363163780 0.599610220 0.956028370
0.303971190 0.830721390 0.764182220
0.366556130 0.503848250 0.315106570
0.531076510 0.746984980 0.594910970
0.152441740 0.475970400 0.764687260
0.891339440 0.314649600 0.292634000
0.110897020 0.675165660 0.459876860
0.107295170 0.390738240 0.278189400
0.128384790 0.577495130 0.600648530
0.648682350 0.512211170 0.700665280
0.547221190 0.441728080 0.909581710
0.674652520 0.489119520 0.607867780
0.312305640 0.675162940 0.354062220
0.792045140 0.804498910 0.845130470
0.342607790 0.856932360 0.563872800
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)
0.73870406 0.31728517 0.84008684
0.20174673 0.04189209 0.32137296
0.01935895 0.39130615 0.81998618
0.87203108 0.92436433 0.11072711
0.00255386 0.23859816 0.43333025
0.25255386 0.23859816 0.31834485
0.00255386 0.31151552 0.06394739
0.25255386 0.31151552 0.18772771
0.00255386 0.38801965 0.43755984
0.25255386 0.38801965 0.31411526
0.86147040 0.24745960 0.37824324
0.52213958 0.45177347 0.36223293
0.60092693 0.99170425 0.29181920
0.02135954 0.38360117 0.45399345
0.25255386 0.23859816 0.81834485
0.00255386 0.31151552 0.56394739
0.25255386 0.31151552 0.68772771
0.00255386 0.38801965 0.93755984
0.25255386 0.38801965 0.81411526
0.36285788 0.55027300 0.08543283
0.79473908 0.53393449 0.96705713
0.16622544 0.54068755 0.41108187
0.32257347 0.83877176 0.05613530
0.50255386 0.23859816 0.43333025
0.75255386 0.23859816 0.31834485
0.50255386 0.31151552 0.06394739
0.75255386 0.31151552 0.18772771
0.50255386 0.38801965 0.43755984
0.75255386 0.38801965 0.31411526
0.46736265 0.58755117 0.43362464
0.65048110 0.36038626 0.00173534
0.35917589 0.67777066 0.34129512
0.51145033 0.23711925 0.69833938
0.50255386 0.23859816 0.93333025
0.75255386 0.23859816 0.81834485
0.75255386 0.31151552 0.68772771
0.50255386 0.38801965 0.93755984
0.75255386 0.38801965 0.81411526
0.45334807 0.90103820 0.18887299
0.37700802 0.34246598 0.52232502
0.76236632 0.17197672 0.56011898
0.74824461 0.36207538 0.90341515
0.35719885 0.71328751 0.12126783
0.48249262 0.23134127 0.49088786
0.25787944 0.07947349 0.08023136
0.55752426 0.33463720 0.74672541
0.64369969 0.72729816 0.11390013
0.97299155 0.81103254 0.11407757
0.48155143 0.52922299 0.71794161
0.31903229 0.88902731 0.70691531
0.28338878 0.15243719 0.07094142
0.12222037 0.68727700 0.81420731
0.39720335 0.86792739 0.19547212
0.91297437 0.01288603 0.90132193
0.58330083 0.74503685 0.52082601
0.77383315 0.45158745 0.96987110
0.56576526 0.39942252 0.45086658
0.60095726 0.03459933 0.44661621
0.64872947 0.90527865 0.18546711
0.87301350 0.34398119 0.76116211
0.36316378 0.59961022 0.95602837
0.30397119 0.83072139 0.76418222
0.36655613 0.50384825 0.31510657
0.53107651 0.74698498 0.59491097
0.15244174 0.47597040 0.76468726
0.89133944 0.31464960 0.29263400
0.11089702 0.67516566 0.45987686
0.10729517 0.39073824 0.27818940
0.12838479 0.57749513 0.60064853
0.64868235 0.51221117 0.70066528
0.54722119 0.44172808 0.90958171
0.67465252 0.48911952 0.60786778
0.31230564 0.67516294 0.35406222
0.79204514 0.80449891 0.84513047
0.34260779 0.85693236 0.56387280
position of ions in cartesian coordinates (Angst):
5.66076308 8.03562767 9.10423951
1.54600537 1.06096745 3.48280232
0.14834957 9.91029782 8.88640343
6.68246137 23.41063589 1.19997848
0.01957048 6.04278472 4.69611259
1.93534548 6.04278472 3.44998591
0.01957048 7.88950436 0.69301449
1.93534548 7.88950436 2.03445400
0.01957048 9.82706326 4.74194975
1.93534548 9.82706326 3.40414874
6.60153382 6.26721132 4.09912034
4.00120782 11.44170526 3.92561244
4.60496316 25.11610018 3.16252054
0.16368029 9.71515995 4.92004506
1.93534548 6.04278472 8.86861591
0.01957048 7.88950436 6.11164449
1.93534548 7.88950436 7.45308400
0.01957048 9.82706326 10.16057975
1.93534548 9.82706326 8.82277874
2.78061622 13.93632405 0.92585779
6.09016504 13.52253168 10.48024955
1.27380217 13.69356103 4.45500111
2.47191276 21.24290135 0.60835284
3.85112048 6.04278472 4.69611259
5.76689548 6.04278472 3.44998591
3.85112048 7.88950436 0.69301449
5.76689548 7.88950436 2.03445400
3.85112048 9.82706326 4.74194975
5.76689548 9.82706326 3.40414874
3.58144672 14.88043844 4.69930297
4.98470172 9.12721450 0.01880633
2.75240076 17.16535529 3.69870395
3.91929502 6.00532955 7.56808543
3.85112048 6.04278472 10.11474259
5.76689548 6.04278472 8.86861591
5.76689548 7.88950436 7.45308400
3.85112048 9.82706326 10.16057975
5.76689548 9.82706326 8.82277874
3.47405160 22.81987366 2.04686570
2.88905016 8.67336190 5.66057205
5.84208935 4.35551681 6.07015502
5.73387327 9.16999349 9.79054487
2.73725051 18.06486214 1.31421100
3.69738920 5.85899527 5.31987937
1.97615594 2.01276150 0.86948811
4.27236416 8.47508865 8.09245742
4.93273509 18.41969866 1.23436532
7.45613155 20.54037231 1.23628829
3.69017676 13.40320729 7.78051989
2.44477634 22.51568346 7.66102501
2.17163656 3.86065476 0.76881061
0.93658692 17.40611476 8.82377631
3.04380899 21.98130266 2.11838219
6.99621389 0.32635417 9.76786010
4.46989259 18.86895227 5.64432689
5.92996081 11.43699408 10.51074528
4.33551576 10.11585463 4.88615835
4.60519558 0.87626955 4.84009599
4.97127880 22.92726815 2.00995529
6.68998975 8.71173641 8.24891169
2.78296036 15.18584835 10.36072801
2.32936163 21.03901607 8.28164141
2.80895628 12.76056155 3.41489183
4.06969240 18.91829100 6.44720486
1.16817630 12.05452154 8.28711466
6.83042326 7.96887870 3.17135074
0.84981495 17.09938054 4.98380510
0.82221362 9.89591481 3.01481086
0.98382548 14.62575716 6.50938429
4.97091772 12.97236253 7.59329181
4.19341070 11.18729370 9.85737348
5.16992973 12.38753879 6.58762118
2.39322935 17.09931165 3.83706433
6.06952111 20.37490029 9.15889864
2.62543776 21.70284034 6.11083614
--------------------------------------------------------------------------------------------------------
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 530060. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7053. 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 1395
Maximum index for augmentation-charges 1510 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.138
Maximum number of real-space cells 4x 2x 3
Maximum number of reciprocal cells 2x 5x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 3636
total energy-change (2. order) : 0.3312198E+04 (-0.9916738E+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 = 9302.42681064
-Hartree energ DENC = -18763.55143192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.56909839
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.02030107
eigenvalues EBANDS = -631.79415850
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3312.19828403 eV
energy without entropy = 3312.17798296 energy(sigma->0) = 3312.19151700
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 4995
total energy-change (2. order) :-0.1928479E+04 (-0.1803036E+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 = 9302.42681064
-Hartree energ DENC = -18763.55143192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.56909839
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01624831
eigenvalues EBANDS = -2560.26957123
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1383.71881853 eV
energy without entropy = 1383.70257023 energy(sigma->0) = 1383.71340243
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 5184
total energy-change (2. order) :-0.3732619E+03 (-0.3574559E+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 = 9302.42681064
-Hartree energ DENC = -18763.55143192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.56909839
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.00662572
eigenvalues EBANDS = -2933.52182904
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1010.45693813 eV
energy without entropy = 1010.45031241 energy(sigma->0) = 1010.45472955
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 4914
total energy-change (2. order) :-0.2024216E+02 (-0.1998538E+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 = 9302.42681064
-Hartree energ DENC = -18763.55143192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.56909839
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01421000
eigenvalues EBANDS = -2953.77157483
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 990.21477663 eV
energy without entropy = 990.20056662 energy(sigma->0) = 990.21003996
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 4968
total energy-change (2. order) :-0.6217500E+00 (-0.6208740E+00)
number of electron 293.9999891 magnetization 69.5919612
augmentation part -1.9008340 magnetization 53.3295467
Broyden mixing:
rms(total) = 0.23300E+03 rms(broyden)= 0.23300E+03
rms(prec ) = 0.23303E+03
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -18763.55143192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 165.56909839
PAW double counting = 10046.92708312 -9370.43527668
entropy T*S EENTRO = 0.01448427
eigenvalues EBANDS = -2954.39359915
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 989.59302658 eV
energy without entropy = 989.57854231 energy(sigma->0) = 989.58819849
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 4788
total energy-change (2. order) : 0.1516027E+03 (-0.7326311E+02)
number of electron 294.0000059 magnetization 64.3974870
augmentation part -9.7499210 magnetization 43.8151241
Broyden mixing:
rms(total) = 0.83379E+02 rms(broyden)= 0.83378E+02
rms(prec ) = 0.83497E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0952
1.0952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19641.94184681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 278.39090262
PAW double counting = 4343499.02856859 -4342839.36917925
entropy T*S EENTRO = 0.01088602
eigenvalues EBANDS = -2020.38628716
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1141.19571255 eV
energy without entropy = 1141.18482654 energy(sigma->0) = 1141.19208388
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 4284
total energy-change (2. order) :-0.1977974E+03 (-0.5650163E+02)
number of electron 293.9999909 magnetization 60.1503705
augmentation part -3.6758386 magnetization 39.3770492
Broyden mixing:
rms(total) = 0.51117E+02 rms(broyden)= 0.51116E+02
rms(prec ) = 0.51374E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0921
1.5599 0.6243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19137.91180448
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.22012396
PAW double counting = 6449773.83569600 -6449116.36043318
entropy T*S EENTRO = 0.02868581
eigenvalues EBANDS = -2700.87659366
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 943.39834299 eV
energy without entropy = 943.36965718 energy(sigma->0) = 943.38878106
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 4635
total energy-change (2. order) : 0.9345507E+02 (-0.5514590E+02)
number of electron 293.9999834 magnetization 58.5802069
augmentation part -1.0728197 magnetization 39.1799449
Broyden mixing:
rms(total) = 0.21408E+02 rms(broyden)= 0.21407E+02
rms(prec ) = 0.22373E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8836
1.4936 0.7238 0.4333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19507.46106761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.12992029
PAW double counting = 8420221.67518299 -8419568.18393273
entropy T*S EENTRO = 0.00867167
eigenvalues EBANDS = -2237.77803053
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1036.85341262 eV
energy without entropy = 1036.84474096 energy(sigma->0) = 1036.85052207
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) : 0.1403581E+03 (-0.2876790E+02)
number of electron 293.9999860 magnetization 57.6076377
augmentation part -2.6174578 magnetization 37.3498056
Broyden mixing:
rms(total) = 0.20589E+02 rms(broyden)= 0.20588E+02
rms(prec ) = 0.20929E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7047
1.5130 0.7117 0.4712 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19305.55424866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.98237460
PAW double counting = 8063804.01434888 -8063152.32276545
entropy T*S EENTRO = 0.04334147
eigenvalues EBANDS = -2305.41425136
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1177.21146801 eV
energy without entropy = 1177.16812654 energy(sigma->0) = 1177.19702086
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) : 0.4910450E+02 (-0.1546306E+02)
number of electron 293.9999899 magnetization 57.5728502
augmentation part -2.3502726 magnetization 38.4207662
Broyden mixing:
rms(total) = 0.21781E+02 rms(broyden)= 0.21780E+02
rms(prec ) = 0.21866E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5804
1.5188 0.7036 0.4714 0.1041 0.1041
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19450.87045216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 270.69386334
PAW double counting = 8202001.19634368 -8201349.96293563
entropy T*S EENTRO = -0.04985850
eigenvalues EBANDS = -2110.15365697
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1226.31597231 eV
energy without entropy = 1226.36583080 energy(sigma->0) = 1226.33259180
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 4482
total energy-change (2. order) :-0.1290964E+01 (-0.9988610E+00)
number of electron 293.9999893 magnetization 57.6150698
augmentation part -2.4377562 magnetization 38.7303647
Broyden mixing:
rms(total) = 0.21459E+02 rms(broyden)= 0.21459E+02
rms(prec ) = 0.21541E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5065
1.5414 0.7001 0.4727 0.1150 0.1150 0.0945
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19449.36584305
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.39234802
PAW double counting = 8208810.83214320 -8208159.61451766
entropy T*S EENTRO = -0.01509255
eigenvalues EBANDS = -2111.66669812
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1225.02500838 eV
energy without entropy = 1225.04010093 energy(sigma->0) = 1225.03003923
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 5085
total energy-change (2. order) :-0.8097951E+00 (-0.5014146E-01)
number of electron 293.9999889 magnetization 56.7116651
augmentation part -2.3561206 magnetization 38.1117500
Broyden mixing:
rms(total) = 0.22018E+02 rms(broyden)= 0.22018E+02
rms(prec ) = 0.22098E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5064
1.5665 0.7016 0.4138 0.2379 0.2379 0.1935 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19446.47047675
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.13990148
PAW double counting = 8195964.35879065 -8195313.10653723
entropy T*S EENTRO = -0.01050309
eigenvalues EBANDS = -2115.15863029
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1224.21521332 eV
energy without entropy = 1224.22571640 energy(sigma->0) = 1224.21871435
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 5328
total energy-change (2. order) :-0.2289503E+02 (-0.2142505E+02)
number of electron 293.9999897 magnetization 55.3562506
augmentation part -2.9410676 magnetization 32.2396798
Broyden mixing:
rms(total) = 0.17728E+02 rms(broyden)= 0.17727E+02
rms(prec ) = 0.17883E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5287
1.6230 0.6641 0.4020 0.4020 0.4023 0.4023 0.1672 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19508.01953053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 279.97666977
PAW double counting = 8369471.13731569 -8368818.96374341
entropy T*S EENTRO = 0.01444676
eigenvalues EBANDS = -2088.28764461
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1201.32018222 eV
energy without entropy = 1201.30573546 energy(sigma->0) = 1201.31536663
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 4590
total energy-change (2. order) :-0.6293138E+03 (-0.6138037E+03)
number of electron 293.9999847 magnetization 55.2110787
augmentation part -3.8329650 magnetization 37.4714466
Broyden mixing:
rms(total) = 0.33595E+02 rms(broyden)= 0.33556E+02
rms(prec ) = 0.34008E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4732
1.6258 0.6647 0.4033 0.4033 0.4045 0.4045 0.1659 0.1659 0.0210
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19615.45310298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.94051468
PAW double counting = 8531474.59333881 -8530822.96935106
entropy T*S EENTRO = -0.03890693
eigenvalues EBANDS = -2613.52872997
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 572.00643109 eV
energy without entropy = 572.04533802 energy(sigma->0) = 572.01940006
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 4509
total energy-change (2. order) : 0.6304523E+03 (-0.1872012E+03)
number of electron 293.9999835 magnetization 53.4984814
augmentation part -3.3897587 magnetization 32.3043984
Broyden mixing:
rms(total) = 0.13371E+02 rms(broyden)= 0.13316E+02
rms(prec ) = 0.14323E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5066
1.7806 0.6863 0.6007 0.6007 0.4060 0.4060 0.2260 0.1632 0.1632 0.0331
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19611.93637457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.68150153
PAW double counting = 8546260.82234324 -8545609.13503191
entropy T*S EENTRO = -0.04329206
eigenvalues EBANDS = -1994.39305739
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1202.45875739 eV
energy without entropy = 1202.50204944 energy(sigma->0) = 1202.47318807
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 4617
total energy-change (2. order) : 0.1064514E+02 (-0.6225810E+01)
number of electron 293.9999987 magnetization 52.4694025
augmentation part -4.8149361 magnetization 27.0179738
Broyden mixing:
rms(total) = 0.12630E+02 rms(broyden)= 0.12626E+02
rms(prec ) = 0.12976E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5089
1.9584 0.6737 0.6737 0.5313 0.4416 0.4416 0.2510 0.2510 0.1707 0.1707
0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19576.61365943
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.75438313
PAW double counting = 8758215.87838787 -8757564.39998837
entropy T*S EENTRO = -0.06634461
eigenvalues EBANDS = -2008.91155359
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1213.10389354 eV
energy without entropy = 1213.17023815 energy(sigma->0) = 1213.12600841
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 4752
total energy-change (2. order) :-0.2725339E+01 (-0.5395754E+01)
number of electron 293.9999885 magnetization 50.3957475
augmentation part -2.3171080 magnetization 27.0142661
Broyden mixing:
rms(total) = 0.12106E+02 rms(broyden)= 0.12105E+02
rms(prec ) = 0.12800E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5544
2.2465 0.8296 0.8296 0.6317 0.4395 0.4395 0.3362 0.3362 0.1685 0.1685
0.1928 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19567.20712525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 280.02856544
PAW double counting = 8905497.96651119 -8904846.41342910
entropy T*S EENTRO = 0.00552831
eigenvalues EBANDS = -2019.46416459
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1210.37855454 eV
energy without entropy = 1210.37302623 energy(sigma->0) = 1210.37671177
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 4500
total energy-change (2. order) :-0.1185367E+02 (-0.1105343E+02)
number of electron 293.9999854 magnetization 48.7616961
augmentation part -6.3174099 magnetization 21.5760770
Broyden mixing:
rms(total) = 0.12970E+02 rms(broyden)= 0.12968E+02
rms(prec ) = 0.13355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5535
2.4830 0.8717 0.8717 0.5878 0.3936 0.3936 0.4186 0.4186 0.1676 0.1676
0.1939 0.1939 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19579.34123571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 292.10110276
PAW double counting = 9098601.47828145 -9097950.81452466
entropy T*S EENTRO = -0.08353916
eigenvalues EBANDS = -2030.27787005
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1198.52488317 eV
energy without entropy = 1198.60842233 energy(sigma->0) = 1198.55272956
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 4824
total energy-change (2. order) :-0.4656725E+00 (-0.8158899E+01)
number of electron 293.9999944 magnetization 47.1067307
augmentation part -5.8278218 magnetization 18.3859397
Broyden mixing:
rms(total) = 0.13996E+02 rms(broyden)= 0.13995E+02
rms(prec ) = 0.14531E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5717
2.6124 1.1820 0.6685 0.6685 0.6817 0.3705 0.3705 0.4166 0.1683 0.1683
0.2282 0.2282 0.2058 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19610.49406661
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 291.60400710
PAW double counting = 9319388.33354461 -9318737.42999484
entropy T*S EENTRO = 0.03975927
eigenvalues EBANDS = -1999.45670739
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1198.05921069 eV
energy without entropy = 1198.01945142 energy(sigma->0) = 1198.04595760
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 4806
total energy-change (2. order) : 0.2087452E+02 (-0.6440788E+01)
number of electron 293.9999893 magnetization 46.6818124
augmentation part -5.5445969 magnetization 20.8552161
Broyden mixing:
rms(total) = 0.15867E+02 rms(broyden)= 0.15866E+02
rms(prec ) = 0.16115E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5540
2.7378 1.0336 0.7066 0.7066 0.5936 0.5363 0.3736 0.3736 0.2594 0.2594
0.1685 0.1685 0.2058 0.1530 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19475.82506690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 288.36178280
PAW double counting = 9361851.70993307 -9361200.35309119
entropy T*S EENTRO = 0.06115018
eigenvalues EBANDS = -2110.48364981
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1218.93372669 eV
energy without entropy = 1218.87257651 energy(sigma->0) = 1218.91334329
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 4401
total energy-change (2. order) : 0.1607135E+02 (-0.2286666E+01)
number of electron 293.9999826 magnetization 46.1698900
augmentation part -5.4261543 magnetization 19.1714792
Broyden mixing:
rms(total) = 0.16384E+02 rms(broyden)= 0.16383E+02
rms(prec ) = 0.16576E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5501
2.8152 0.9875 0.9875 0.6355 0.6355 0.4729 0.3849 0.3849 0.2876 0.2876
0.1683 0.1683 0.2041 0.1736 0.1736 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19497.58320181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 286.19821827
PAW double counting = 9420958.21670446 -9420307.07506971
entropy T*S EENTRO = -0.00013522
eigenvalues EBANDS = -2070.21410608
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1235.00507846 eV
energy without entropy = 1235.00521368 energy(sigma->0) = 1235.00512353
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 4527
total energy-change (2. order) : 0.7127189E+01 (-0.1309281E+01)
number of electron 293.9999861 magnetization 46.1278586
augmentation part -5.6733319 magnetization 18.5374344
Broyden mixing:
rms(total) = 0.16854E+02 rms(broyden)= 0.16853E+02
rms(prec ) = 0.17033E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5285
2.8117 0.9844 0.9844 0.6451 0.6451 0.3963 0.3963 0.4531 0.3002 0.3002
0.1680 0.1680 0.2042 0.1902 0.1902 0.1132 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19497.66360195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 283.48123182
PAW double counting = 9513841.90569224 -9513190.93565595
entropy T*S EENTRO = 0.04517378
eigenvalues EBANDS = -2060.16324132
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1242.13226717 eV
energy without entropy = 1242.08709338 energy(sigma->0) = 1242.11720924
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 4185
total energy-change (2. order) : 0.2100130E+01 (-0.1655807E+00)
number of electron 293.9999864 magnetization 46.0824563
augmentation part -5.4659126 magnetization 19.2069007
Broyden mixing:
rms(total) = 0.16775E+02 rms(broyden)= 0.16774E+02
rms(prec ) = 0.16929E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5005
2.8105 0.9818 0.9818 0.6481 0.6481 0.3978 0.3978 0.4505 0.3009 0.3009
0.1680 0.1680 0.2042 0.1915 0.1915 0.1083 0.0343 0.0251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19498.02374865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.47894948
PAW double counting = 9523386.07279794 -9522735.09742064
entropy T*S EENTRO = 0.07789654
eigenvalues EBANDS = -2056.73874571
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1244.23239750 eV
energy without entropy = 1244.15450096 energy(sigma->0) = 1244.20643199
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 4509
total energy-change (2. order) : 0.7623898E+00 (-0.8057804E-02)
number of electron 293.9999861 magnetization 46.0200156
augmentation part -5.5330858 magnetization 19.0441622
Broyden mixing:
rms(total) = 0.16741E+02 rms(broyden)= 0.16741E+02
rms(prec ) = 0.16902E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4828
2.8100 0.9853 0.9853 0.6438 0.6438 0.4513 0.3952 0.3952 0.2959 0.2959
0.2044 0.1678 0.1678 0.1851 0.1851 0.1139 0.0343 0.1061 0.1061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19497.28216453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 282.09008393
PAW double counting = 9529294.14957976 -9528643.17139695
entropy T*S EENTRO = 0.12388954
eigenvalues EBANDS = -2056.37787299
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1244.99478731 eV
energy without entropy = 1244.87089777 energy(sigma->0) = 1244.95349079
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) : 0.9022679E+00 (-0.1245690E+00)
number of electron 293.9999904 magnetization 45.3642694
augmentation part -4.7513300 magnetization 19.4485278
Broyden mixing:
rms(total) = 0.16118E+02 rms(broyden)= 0.16117E+02
rms(prec ) = 0.16195E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5109
2.9242 1.0369 0.8443 0.8443 0.8278 0.3727 0.3727 0.3937 0.3937 0.4356
0.2591 0.2591 0.1683 0.1683 0.2103 0.1856 0.1856 0.1509 0.1509 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19497.56695077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 281.84172423
PAW double counting = 9532385.41191983 -9531734.38939328
entropy T*S EENTRO = -0.09685631
eigenvalues EBANDS = -2054.76605700
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1245.89705525 eV
energy without entropy = 1245.99391156 energy(sigma->0) = 1245.92934069
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 4203
total energy-change (2. order) :-0.6707802E+01 (-0.2028071E+01)
number of electron 293.9999857 magnetization 45.1396578
augmentation part -5.4672195 magnetization 18.9611872
Broyden mixing:
rms(total) = 0.17641E+02 rms(broyden)= 0.17640E+02
rms(prec ) = 0.17770E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4988
2.9458 1.0815 0.8405 0.8405 0.7951 0.4408 0.4408 0.3941 0.3941 0.4301
0.2635 0.2635 0.1682 0.1682 0.2080 0.2014 0.2014 0.1437 0.1437 0.0343
0.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19482.27687388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.93544651
PAW double counting = 9563503.35409160 -9562852.47277188
entropy T*S EENTRO = -0.00582370
eigenvalues EBANDS = -2072.80748377
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1239.18925342 eV
energy without entropy = 1239.19507712 energy(sigma->0) = 1239.19119466
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 4158
total energy-change (2. order) :-0.5250165E+01 (-0.1690296E+00)
number of electron 293.9999861 magnetization 45.2903001
augmentation part -5.4398963 magnetization 19.6475438
Broyden mixing:
rms(total) = 0.18128E+02 rms(broyden)= 0.18128E+02
rms(prec ) = 0.18257E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5058
2.9390 1.1438 0.8431 0.8431 0.5733 0.7153 0.4239 0.4239 0.3878 0.3878
0.4735 0.1683 0.1683 0.2373 0.2373 0.2491 0.2491 0.2028 0.1472 0.1472
0.1318 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19483.75125048
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 276.82464976
PAW double counting = 9577126.68154742 -9576475.83985294
entropy T*S EENTRO = -0.04951021
eigenvalues EBANDS = -2075.38916333
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1233.93908877 eV
energy without entropy = 1233.98859898 energy(sigma->0) = 1233.95559217
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 4131
total energy-change (2. order) : 0.2777440E+01 (-0.6313867E-01)
number of electron 293.9999861 magnetization 44.7871316
augmentation part -5.4296732 magnetization 19.4148206
Broyden mixing:
rms(total) = 0.18353E+02 rms(broyden)= 0.18353E+02
rms(prec ) = 0.18485E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5162
2.9614 1.1429 0.8680 0.8680 0.6769 0.6769 0.6655 0.4906 0.3869 0.3869
0.3767 0.3767 0.1683 0.1683 0.2337 0.2337 0.2601 0.2601 0.2009 0.1503
0.1503 0.1360 0.0343
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19481.91852803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 277.16258351
PAW double counting = 9561853.59343819 -9561202.70233298
entropy T*S EENTRO = -0.02668686
eigenvalues EBANDS = -2074.85461406
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1236.71652832 eV
energy without entropy = 1236.74321518 energy(sigma->0) = 1236.72542394
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 4293
total energy-change (2. order) :-0.4902094E+01 (-0.4164942E+00)
number of electron 293.9999861 magnetization 44.1160533
augmentation part -5.3947748 magnetization 19.7489001
Broyden mixing:
rms(total) = 0.18175E+02 rms(broyden)= 0.18175E+02
rms(prec ) = 0.18325E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5337
2.9491 1.2234 0.9979 0.9979 0.8351 0.8351 0.5548 0.5548 0.4423 0.4423
0.3822 0.3822 0.2841 0.2841 0.1683 0.1683 0.2280 0.2280 0.0343 0.2017
0.1510 0.1510 0.1723 0.1408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19487.00047860
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 275.25843765
PAW double counting = 9616503.20575605 -9615852.36475428
entropy T*S EENTRO = -0.01417289
eigenvalues EBANDS = -2072.73302188
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1231.81443461 eV
energy without entropy = 1231.82860749 energy(sigma->0) = 1231.81915890
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 4248
total energy-change (2. order) :-0.1226518E+02 (-0.8531430E+00)
number of electron 293.9999871 magnetization 43.4306633
augmentation part -5.6696761 magnetization 18.9871762
Broyden mixing:
rms(total) = 0.18134E+02 rms(broyden)= 0.18134E+02
rms(prec ) = 0.18273E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5399
2.8874 1.2422 1.2422 1.2414 0.7939 0.7939 0.4690 0.4690 0.5687 0.5687
0.3859 0.3859 0.1683 0.1683 0.2757 0.2757 0.2221 0.2221 0.2215 0.2215
0.2014 0.0343 0.1509 0.1509 0.1371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19503.72366373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 273.85837817
PAW double counting = 9650934.93974746 -9650284.41448972
entropy T*S EENTRO = 0.00165402
eigenvalues EBANDS = -2066.57503810
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1219.54925665 eV
energy without entropy = 1219.54760263 energy(sigma->0) = 1219.54870531
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 4563
total energy-change (2. order) :-0.9598082E+01 (-0.7559938E+00)
number of electron 293.9999878 magnetization 42.6093533
augmentation part -5.9177483 magnetization 18.4583967
Broyden mixing:
rms(total) = 0.18012E+02 rms(broyden)= 0.18012E+02
rms(prec ) = 0.18150E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5586
2.9039 1.4861 1.4861 1.3178 0.7524 0.7524 0.5058 0.5058 0.5524 0.5021
0.3941 0.3941 0.3489 0.3489 0.2944 0.2944 0.1683 0.1683 0.2297 0.2297
0.2161 0.1982 0.1510 0.1510 0.0343 0.1381
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19509.97505351
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 271.75916726
PAW double counting = 9695409.32612550 -9694758.83083566
entropy T*S EENTRO = 0.00158204
eigenvalues EBANDS = -2067.79247916
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1209.95117501 eV
energy without entropy = 1209.94959297 energy(sigma->0) = 1209.95064766
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 4428
total energy-change (2. order) :-0.7535586E+01 (-0.3810322E+00)
number of electron 293.9999875 magnetization 42.1355264
augmentation part -6.0881716 magnetization 17.7913224
Broyden mixing:
rms(total) = 0.18000E+02 rms(broyden)= 0.17999E+02
rms(prec ) = 0.18118E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5576
2.8860 1.5816 1.5816 1.3022 0.7281 0.7281 0.6612 0.5234 0.5234 0.4135
0.4135 0.4344 0.3754 0.3754 0.2986 0.2986 0.1683 0.1683 0.2278 0.2278
0.2318 0.2318 0.2008 0.0343 0.1509 0.1509 0.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19515.11355813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 269.07477045
PAW double counting = 9742602.27477346 -9741951.74341021
entropy T*S EENTRO = -0.01258921
eigenvalues EBANDS = -2067.52706626
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1202.41558865 eV
energy without entropy = 1202.42817786 energy(sigma->0) = 1202.41978506
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 4491
total energy-change (2. order) :-0.4604632E+01 (-0.1714895E+00)
number of electron 293.9999875 magnetization 41.8231158
augmentation part -6.0993842 magnetization 18.0199910
Broyden mixing:
rms(total) = 0.17823E+02 rms(broyden)= 0.17823E+02
rms(prec ) = 0.17947E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5545
2.8719 1.6246 1.6246 1.3237 0.7083 0.7083 0.5490 0.5490 0.6407 0.4349
0.4349 0.3852 0.3852 0.4320 0.3049 0.3049 0.2826 0.2826 0.1683 0.1683
0.2284 0.2284 0.2136 0.1989 0.0343 0.1510 0.1510 0.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19511.23883143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.76806091
PAW double counting = 9775634.30568141 -9774983.73179124
entropy T*S EENTRO = -0.01451448
eigenvalues EBANDS = -2073.74031693
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1197.81095678 eV
energy without entropy = 1197.82547126 energy(sigma->0) = 1197.81579494
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 4365
total energy-change (2. order) :-0.3658274E+01 (-0.7823973E-01)
number of electron 293.9999876 magnetization 41.7373898
augmentation part -6.0807495 magnetization 18.2474449
Broyden mixing:
rms(total) = 0.17593E+02 rms(broyden)= 0.17593E+02
rms(prec ) = 0.17712E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5610
2.7934 1.6379 1.6379 1.3144 0.6796 0.6796 0.6614 0.6614 0.4932 0.4932
0.4994 0.4994 0.3906 0.3906 0.4020 0.4020 0.3384 0.3384 0.1683 0.1683
0.2286 0.2286 0.2717 0.2157 0.1997 0.0343 0.1510 0.1510 0.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19515.94318708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 266.59097339
PAW double counting = 9784879.10678324 -9784228.54939602
entropy T*S EENTRO = -0.02850114
eigenvalues EBANDS = -2072.48665772
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1194.15268321 eV
energy without entropy = 1194.18118435 energy(sigma->0) = 1194.16218359
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 35) ---------------------------------------
eigenvalue-minimisations : 4410
total energy-change (2. order) : 0.1179265E+01 (-0.1516150E+00)
number of electron 293.9999861 magnetization 40.8050960
augmentation part -5.8970297 magnetization 17.4563618
Broyden mixing:
rms(total) = 0.17312E+02 rms(broyden)= 0.17312E+02
rms(prec ) = 0.17431E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5794
2.8526 1.7022 1.7022 1.3868 0.8900 0.8900 0.6903 0.6903 0.5217 0.5217
0.4878 0.4878 0.3893 0.3893 0.4459 0.4459 0.3213 0.3213 0.1683 0.1683
0.2821 0.2821 0.2285 0.2285 0.2151 0.1996 0.0343 0.1510 0.1510 0.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19515.50372845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.43190066
PAW double counting = 9768908.86313078 -9768258.27754045
entropy T*S EENTRO = -0.01925430
eigenvalues EBANDS = -2072.62522873
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1195.33194805 eV
energy without entropy = 1195.35120235 energy(sigma->0) = 1195.33836615
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 36) ---------------------------------------
eigenvalue-minimisations : 4311
total energy-change (2. order) :-0.1656774E+01 (-0.2103549E+00)
number of electron 293.9999869 magnetization 39.8858987
augmentation part -6.0322225 magnetization 16.4367261
Broyden mixing:
rms(total) = 0.17123E+02 rms(broyden)= 0.17123E+02
rms(prec ) = 0.17252E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5866
2.8237 1.8081 1.8081 1.4670 0.9566 0.9566 0.7299 0.7299 0.5333 0.5333
0.4841 0.4841 0.3871 0.3871 0.4332 0.4332 0.3233 0.3233 0.3047 0.3047
0.1683 0.1683 0.2909 0.2286 0.2286 0.0343 0.2161 0.1997 0.1510 0.1510
0.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19522.51963700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 267.72742845
PAW double counting = 9790649.20311976 -9789998.66332322
entropy T*S EENTRO = 0.00395206
eigenvalues EBANDS = -2067.53903422
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1193.67517438 eV
energy without entropy = 1193.67122232 energy(sigma->0) = 1193.67385702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 37) ---------------------------------------
eigenvalue-minimisations : 4266
total energy-change (2. order) :-0.2948983E+01 (-0.2863013E+00)
number of electron 293.9999863 magnetization 39.5797786
augmentation part -5.9428540 magnetization 18.1502637
Broyden mixing:
rms(total) = 0.16944E+02 rms(broyden)= 0.16944E+02
rms(prec ) = 0.17089E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5760
2.7939 1.8010 1.8010 1.4555 0.9935 0.9935 0.7357 0.7357 0.5389 0.5389
0.4744 0.4744 0.3857 0.3857 0.4108 0.4108 0.3453 0.3453 0.3168 0.3168
0.1683 0.1683 0.2286 0.2286 0.2656 0.0343 0.2334 0.2114 0.1996 0.1510
0.1510 0.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19513.97647707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 265.13425673
PAW double counting = 9808520.68761636 -9807870.06888152
entropy T*S EENTRO = 0.04549393
eigenvalues EBANDS = -2076.55848552
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1190.72619145 eV
energy without entropy = 1190.68069752 energy(sigma->0) = 1190.71102681
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 38) ---------------------------------------
eigenvalue-minimisations : 3987
total energy-change (2. order) :-0.1581791E+01 (-0.7188641E-01)
number of electron 293.9999866 magnetization 39.0768122
augmentation part -5.9478980 magnetization 17.3659905
Broyden mixing:
rms(total) = 0.16848E+02 rms(broyden)= 0.16848E+02
rms(prec ) = 0.16989E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5833
2.6974 1.6836 1.6836 1.1983 1.1983 1.2546 0.8140 0.8140 0.5971 0.5971
0.5102 0.5102 0.4793 0.4793 0.3890 0.3890 0.4062 0.3419 0.3419 0.1683
0.1683 0.3280 0.3027 0.3027 0.2286 0.2286 0.0343 0.2459 0.2158 0.1997
0.1510 0.1510 0.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19516.16856907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 263.77939216
PAW double counting = 9825169.71629704 -9824519.10443437
entropy T*S EENTRO = 0.00824085
eigenvalues EBANDS = -2074.54919424
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1189.14440092 eV
energy without entropy = 1189.13616007 energy(sigma->0) = 1189.14165397
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 39) ---------------------------------------
eigenvalue-minimisations : 4455
total energy-change (2. order) :-0.8941053E-01 (-0.1525830E+00)
number of electron 293.9999863 magnetization 38.7443991
augmentation part -5.6955096 magnetization 17.8380941
Broyden mixing:
rms(total) = 0.16726E+02 rms(broyden)= 0.16726E+02
rms(prec ) = 0.16857E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5831
2.5872 1.4829 1.4829 1.4484 1.4484 1.3019 0.7891 0.7891 0.6609 0.6609
0.5256 0.5256 0.4847 0.4847 0.3884 0.3884 0.3857 0.3857 0.3883 0.3430
0.3430 0.1683 0.1683 0.3060 0.3060 0.2286 0.2286 0.0343 0.2363 0.2146
0.1997 0.1510 0.1510 0.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19523.76591693
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 259.48908056
PAW double counting = 9875730.68483296 -9875080.10587049
entropy T*S EENTRO = 0.03379073
eigenvalues EBANDS = -2062.74359498
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1189.05499039 eV
energy without entropy = 1189.02119966 energy(sigma->0) = 1189.04372682
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 40) ---------------------------------------
eigenvalue-minimisations : 4392
total energy-change (2. order) : 0.3807163E+01 (-0.1129508E+00)
number of electron 293.9999874 magnetization 38.4516310
augmentation part -5.8580085 magnetization 17.5895973
Broyden mixing:
rms(total) = 0.17152E+02 rms(broyden)= 0.17152E+02
rms(prec ) = 0.17276E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5789
2.5814 1.5578 1.5578 1.4463 1.4463 1.3588 0.7019 0.7019 0.7754 0.7754
0.5270 0.5270 0.4706 0.4706 0.3877 0.3877 0.4131 0.3805 0.3805 0.3368
0.3368 0.1683 0.1683 0.3003 0.3003 0.2286 0.2286 0.0343 0.2275 0.2275
0.2166 0.1997 0.1510 0.1510 0.1380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19522.64424955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 257.25385641
PAW double counting = 9898944.16113432 -9898293.61527616
entropy T*S EENTRO = 0.04527344
eigenvalues EBANDS = -2057.80125351
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1192.86215350 eV
energy without entropy = 1192.81688006 energy(sigma->0) = 1192.84706236
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 41) ---------------------------------------
eigenvalue-minimisations : 4383
total energy-change (2. order) : 0.2844208E+01 (-0.6398944E-01)
number of electron 293.9999875 magnetization 38.3178412
augmentation part -5.9131202 magnetization 17.2732120
Broyden mixing:
rms(total) = 0.17401E+02 rms(broyden)= 0.17401E+02
rms(prec ) = 0.17518E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5644
2.5820 1.5585 1.5585 1.4430 1.4430 1.3542 0.7007 0.7007 0.7769 0.7769
0.5274 0.5274 0.4729 0.4729 0.3877 0.3877 0.4086 0.3807 0.3807 0.3369
0.3369 0.1683 0.1683 0.3004 0.3004 0.2286 0.2286 0.2405 0.2405 0.2161
0.1997 0.1510 0.1510 0.0343 0.1380 0.0404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 117.93208328
Ewald energy TEWEN = 9302.42681064
-Hartree energ DENC = -19524.21737255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 255.30536014
PAW double counting = 9913851.08731351 -9913200.53931438
entropy T*S EENTRO = 0.04108232
eigenvalues EBANDS = -2051.43337592
atomic energy EATOM = 12445.10377463
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1195.70636168 eV
energy without entropy = 1195.66527935 energy(sigma->0) = 1195.69266757
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 42) ---------------------------------------