vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2022.09.05 11:29:23
running on 128 total cores
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 4 cores, 32 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NPAR = 30
NCORE = 4
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 100
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 100
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 value NPAR = 30 specified in the INCAR file was overwritten, |
| because it was not compatible with the 128 processes available: |
| NPAR = 32 |
| was used instead, please check that this makes sense for your |
| machine. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
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= 2 read in
real space projection operators read in
non local Contribution for L= 2 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= 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 = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE 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 S 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
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (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 0.666 0.665 0.001- 11 2.77 10 2.77 3 2.77 7 2.77 2 2.77 5 2.77 18 2.80 19 2.80
17 2.80
2 0.416 0.915 0.000- 4 2.77 8 2.77 15 2.77 3 2.77 11 2.77 1 2.77 23 2.80 21 2.80
19 2.80
3 0.416 0.665 0.001- 12 2.77 4 2.77 2 2.77 14 2.77 1 2.77 7 2.77 19 2.80 26 2.80
25 2.80
4 0.166 0.915 0.000- 2 2.77 6 2.77 3 2.77 12 2.77 8 2.77 9 2.77 32 2.80 23 2.80
26 2.81
5 0.917 0.415 0.000- 8 2.77 16 2.77 6 2.77 10 2.77 7 2.77 1 2.77 24 2.80 18 2.80
20 2.80
6 0.917 0.165 0.000- 4 2.77 8 2.77 5 2.77 9 2.77 13 2.77 7 2.77 24 2.80 32 2.80
29 2.80
7 0.666 0.415 0.001- 13 2.77 14 2.77 6 2.77 1 2.77 5 2.77 3 2.77 18 2.80 29 2.80
25 2.80
8 0.166 0.165 0.000- 16 2.77 5 2.77 15 2.77 6 2.77 2 2.77 4 2.77 23 2.80 24 2.80
22 2.81
9 0.916 0.915 0.000- 12 2.77 13 2.77 6 2.77 4 2.77 10 2.77 11 2.77 32 2.80 30 2.80
28 2.80
10 0.916 0.665 0.001- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 28 2.80 20 2.80
17 2.80
11 0.666 0.915 0.001- 1 2.77 10 2.77 13 2.77 9 2.77 2 2.77 15 2.77 21 2.80 30 2.80
17 2.80
12 0.166 0.665 0.001- 3 2.77 9 2.77 4 2.77 14 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.81
13 0.667 0.165 0.001- 7 2.77 9 2.77 6 2.77 14 2.77 11 2.77 15 2.77 29 2.80 30 2.80
31 2.80
14 0.416 0.415 0.001- 7 2.77 3 2.77 15 2.77 12 2.77 13 2.77 16 2.77 27 2.80 25 2.80
31 2.80
15 0.416 0.165 0.001- 16 2.77 8 2.77 2 2.77 14 2.77 11 2.77 13 2.77 21 2.80 22 2.80
31 2.80
16 0.166 0.415 0.001- 8 2.77 15 2.77 5 2.77 14 2.77 10 2.77 12 2.77 20 2.80 22 2.80
27 2.80
17 0.750 0.748 0.089- 40 2.76 38 2.76 36 2.76 18 2.77 19 2.77 21 2.77 30 2.77 20 2.77
28 2.77 1 2.80 10 2.80 11 2.80
18 0.750 0.498 0.089- 36 2.76 44 2.76 41 2.76 17 2.77 19 2.77 20 2.77 29 2.77 24 2.77
25 2.77 1 2.80 7 2.80 5 2.80
19 0.500 0.748 0.089- 45 2.76 38 2.76 41 2.76 18 2.77 17 2.77 21 2.77 26 2.77 23 2.77
25 2.77 1 2.80 3 2.80 2 2.80
20 1.000 0.498 0.089- 34 2.76 36 2.76 35 2.76 28 2.77 17 2.77 18 2.77 22 2.77 24 2.77
27 2.77 16 2.80 10 2.80 5 2.80
21 0.500 0.998 0.089- 39 2.76 37 2.76 38 2.76 30 2.77 17 2.77 19 2.77 23 2.77 22 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.250 0.249 0.089- 35 2.75 39 2.76 31 2.76 27 2.76 21 2.77 20 2.77 33 2.77 23 2.78
24 2.78 15 2.80 16 2.80 8 2.81
23 0.250 0.998 0.089- 39 2.76 45 2.76 46 2.76 24 2.77 32 2.77 21 2.77 19 2.77 22 2.78
26 2.78 2 2.80 8 2.80 4 2.80
24 1.000 0.248 0.089- 35 2.76 44 2.76 46 2.77 23 2.77 32 2.77 20 2.77 18 2.77 22 2.78
29 2.78 8 2.80 6 2.80 5 2.80
25 0.500 0.498 0.089- 41 2.76 43 2.77 26 2.77 42 2.77 27 2.77 29 2.77 31 2.77 19 2.77
18 2.77 14 2.80 7 2.80 3 2.80
26 0.250 0.748 0.089- 45 2.75 47 2.76 25 2.77 27 2.77 19 2.77 28 2.77 43 2.77 32 2.78
23 2.78 12 2.80 3 2.80 4 2.81
27 0.250 0.498 0.089- 34 2.76 22 2.76 31 2.77 43 2.77 25 2.77 26 2.77 33 2.77 28 2.77
20 2.77 14 2.80 16 2.80 12 2.81
28 1.000 0.748 0.089- 47 2.76 40 2.76 34 2.76 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
27 2.77 10 2.80 12 2.80 9 2.80
29 0.749 0.248 0.089- 44 2.75 48 2.76 25 2.77 31 2.77 42 2.77 30 2.77 18 2.77 32 2.78
24 2.78 13 2.80 7 2.80 6 2.80
30 0.750 0.998 0.089- 48 2.76 37 2.76 40 2.76 21 2.77 17 2.77 29 2.77 28 2.77 31 2.77
32 2.77 11 2.80 13 2.80 9 2.80
31 0.500 0.249 0.089- 37 2.76 42 2.76 22 2.76 27 2.77 25 2.77 29 2.77 33 2.77 30 2.77
21 2.77 14 2.80 15 2.80 13 2.80
32 1.000 0.998 0.089- 48 2.76 47 2.76 46 2.76 23 2.77 24 2.77 28 2.77 30 2.77 26 2.78
29 2.78 9 2.80 4 2.80 6 2.80
33 0.334 0.332 0.176- 43 2.76 42 2.76 31 2.77 27 2.77 37 2.77 34 2.77 22 2.77 35 2.78
39 2.78 51 2.79 50 2.80 49 2.80
34 0.083 0.581 0.175- 27 2.76 20 2.76 28 2.76 40 2.77 36 2.77 47 2.77 33 2.77 35 2.77
43 2.77 53 2.79 51 2.80 55 2.80
35 0.083 0.331 0.175- 22 2.75 24 2.76 20 2.76 39 2.77 46 2.77 44 2.77 36 2.77 34 2.77
33 2.78 51 2.79 58 2.80 57 2.81
36 0.833 0.581 0.175- 18 2.76 20 2.76 17 2.76 41 2.77 34 2.77 44 2.77 35 2.77 38 2.77
40 2.77 55 2.80 64 2.80 58 2.80
37 0.583 0.081 0.175- 30 2.76 21 2.76 31 2.76 40 2.77 38 2.77 42 2.77 39 2.77 33 2.77
48 2.77 52 2.79 50 2.80 56 2.80
38 0.583 0.831 0.175- 19 2.76 17 2.76 21 2.76 41 2.77 37 2.77 39 2.77 45 2.77 36 2.77
40 2.77 56 2.80 61 2.80 64 2.80
39 0.333 0.081 0.175- 22 2.76 23 2.76 21 2.76 35 2.77 46 2.77 38 2.77 45 2.77 37 2.77
33 2.78 50 2.79 57 2.80 61 2.81
40 0.833 0.831 0.175- 17 2.76 28 2.76 30 2.76 34 2.77 37 2.77 47 2.77 48 2.77 38 2.77
36 2.77 54 2.80 56 2.80 55 2.80
41 0.583 0.581 0.175- 25 2.76 18 2.76 19 2.76 38 2.77 43 2.77 36 2.77 45 2.77 42 2.77
44 2.77 60 2.79 64 2.80 62 2.80
42 0.583 0.331 0.176- 33 2.76 43 2.76 31 2.76 25 2.77 29 2.77 41 2.77 37 2.77 48 2.77
44 2.77 60 2.79 52 2.80 49 2.83
43 0.334 0.581 0.176- 33 2.76 42 2.76 25 2.77 27 2.77 41 2.77 34 2.77 26 2.77 45 2.78
47 2.78 53 2.79 62 2.80 49 2.83
44 0.833 0.331 0.175- 29 2.75 24 2.76 18 2.76 48 2.77 46 2.77 35 2.77 36 2.77 42 2.77
41 2.77 60 2.79 58 2.80 59 2.81
45 0.333 0.831 0.175- 26 2.75 19 2.76 23 2.76 47 2.77 46 2.77 41 2.77 38 2.77 39 2.77
43 2.78 61 2.80 63 2.80 62 2.80
46 0.083 0.081 0.175- 32 2.76 23 2.76 24 2.77 48 2.77 47 2.77 44 2.77 45 2.77 35 2.77
39 2.77 57 2.79 59 2.80 63 2.80
47 0.083 0.831 0.175- 26 2.76 28 2.76 32 2.76 45 2.77 46 2.77 48 2.77 40 2.77 34 2.77
43 2.78 53 2.80 63 2.80 54 2.80
48 0.833 0.081 0.175- 32 2.76 30 2.76 29 2.76 44 2.77 46 2.77 47 2.77 40 2.77 37 2.77
42 2.77 52 2.80 59 2.80 54 2.81
49 0.416 0.413 0.265- 66 2.68 65 2.70 50 2.78 51 2.78 52 2.78 53 2.78 62 2.80 60 2.80
33 2.80 43 2.83 42 2.83
50 0.417 0.162 0.263- 61 2.76 56 2.77 57 2.77 49 2.78 52 2.78 51 2.79 39 2.79 33 2.80
37 2.80
51 0.165 0.414 0.263- 58 2.76 55 2.77 57 2.77 49 2.78 53 2.78 50 2.79 33 2.79 35 2.79
34 2.80
52 0.668 0.163 0.263- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.79 37 2.79 48 2.80
42 2.80
53 0.166 0.665 0.263- 54 2.76 63 2.77 55 2.77 51 2.78 49 2.78 62 2.79 43 2.79 34 2.79
47 2.80
54 0.917 0.914 0.263- 52 2.76 53 2.76 59 2.77 63 2.77 56 2.77 55 2.77 40 2.80 47 2.80
48 2.81
55 0.916 0.664 0.263- 56 2.76 51 2.77 64 2.77 53 2.77 54 2.77 58 2.77 36 2.80 34 2.80
40 2.80
56 0.667 0.914 0.263- 55 2.76 50 2.77 64 2.77 52 2.77 54 2.77 61 2.77 38 2.80 40 2.80
37 2.80
57 0.167 0.164 0.263- 51 2.77 50 2.77 63 2.77 59 2.77 58 2.77 61 2.77 46 2.79 39 2.80
35 2.81
58 0.917 0.414 0.263- 60 2.75 51 2.76 59 2.77 57 2.77 64 2.77 55 2.77 44 2.80 36 2.80
35 2.80
59 0.917 0.164 0.263- 60 2.77 52 2.77 57 2.77 54 2.77 58 2.77 63 2.77 46 2.80 48 2.80
44 2.81
60 0.668 0.414 0.263- 58 2.75 64 2.76 59 2.77 62 2.78 52 2.79 44 2.79 42 2.79 41 2.79
49 2.80
61 0.417 0.914 0.263- 62 2.76 50 2.76 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.417 0.665 0.263- 61 2.76 64 2.76 63 2.77 60 2.78 53 2.79 43 2.80 49 2.80 41 2.80
45 2.80
63 0.167 0.914 0.263- 62 2.77 53 2.77 61 2.77 57 2.77 59 2.77 54 2.77 46 2.80 47 2.80
45 2.80
64 0.667 0.664 0.263- 60 2.76 62 2.76 56 2.77 55 2.77 61 2.77 58 2.77 41 2.80 36 2.80
38 2.80
65 0.555 0.364 0.355- 67 0.98 66 1.54 49 2.70
66 0.436 0.517 0.355- 67 0.98 65 1.54 49 2.68
67 0.454 0.422 0.360- 65 0.98 66 0.98
68 0.490 0.256 0.497-
69 0.456 0.496 0.503-
70 0.547 0.346 0.505-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2773.3115
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 26.052401000 0.000000000 0.000000000 0.038384178
length of vectors
11.086900000 11.086900001 26.052401000 0.104149991 0.104149991 0.038384178
position of ions in fractional coordinates (direct lattice)
0.666433570 0.665004730 0.000514390
0.416375350 0.915042060 0.000457660
0.416403100 0.665036590 0.000530380
0.166461760 0.915038950 0.000459590
0.916521460 0.414930180 0.000465160
0.916518360 0.164982670 0.000474560
0.666470870 0.414964210 0.000523730
0.166433200 0.165045950 0.000444250
0.916469050 0.915007770 0.000492410
0.916451230 0.664983350 0.000500620
0.666435430 0.915003200 0.000504550
0.166462580 0.665065900 0.000529480
0.666504460 0.164997680 0.000518970
0.416455970 0.415004550 0.000527770
0.416369860 0.165027910 0.000542900
0.166474240 0.414901500 0.000535160
0.749767270 0.748248460 0.088703900
0.749772430 0.498359700 0.088600790
0.499873090 0.748247530 0.088628840
0.999780990 0.498373470 0.088623090
0.499885410 0.998214220 0.088609190
0.250218030 0.248631780 0.088867590
0.249736310 0.998441570 0.088563990
0.999959340 0.248192200 0.088602280
0.499678930 0.498147550 0.088888670
0.250110270 0.747693270 0.088751080
0.250118280 0.498064340 0.088873990
0.999801760 0.748109500 0.088626840
0.749305640 0.248499960 0.088696420
0.749664860 0.998238180 0.088639610
0.499640070 0.248529420 0.088886160
0.999903170 0.998230010 0.088587850
0.333789890 0.331779370 0.175834620
0.083065710 0.581336370 0.175049220
0.083349800 0.331034590 0.174875960
0.833229440 0.581081520 0.175031490
0.583334610 0.081054880 0.175069440
0.583075830 0.831258350 0.175041420
0.333068940 0.081316020 0.174891990
0.833310350 0.831298030 0.175017700
0.583185110 0.581311630 0.175090440
0.582864210 0.331396010 0.175510730
0.333625860 0.580618320 0.175654450
0.833362490 0.330937960 0.174805880
0.332986310 0.831255600 0.174850010
0.083204390 0.081171580 0.175146350
0.083336820 0.831310350 0.174872650
0.833351440 0.081344150 0.174859800
0.416078830 0.413300870 0.264875940
0.416847590 0.162496210 0.263127140
0.165162450 0.414164060 0.263087640
0.667703940 0.162786180 0.263105520
0.165616660 0.664991580 0.263060780
0.916704460 0.914188000 0.263181240
0.916234870 0.664289670 0.263232660
0.666891800 0.913608310 0.263258380
0.166566610 0.163887940 0.263255680
0.916616880 0.413929490 0.263192460
0.916724480 0.164000420 0.263319610
0.668097430 0.414268020 0.262939500
0.416579050 0.913836300 0.263194990
0.416887210 0.665071180 0.263361800
0.166757510 0.914058960 0.263268610
0.666719200 0.664128200 0.263307330
0.554964180 0.364089820 0.354561890
0.435753150 0.517229740 0.355298670
0.454396650 0.421740830 0.360200170
0.489858710 0.256011470 0.496848830
0.456140970 0.495770800 0.503063590
0.547279830 0.346378890 0.505075570
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
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 7 7 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.012885220 -0.007439285 0.000000000 0.142857143 0.000000000 0.000000000
0.000000000 0.014878570 0.000000000 0.000000000 0.142857143 0.000000000
0.000000000 0.000000000 0.038384178 0.000000000 0.000000000 1.000000000
Length of vectors
0.014878570 0.014878570 0.038384178
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 25 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.142857 0.000000 0.000000 2.000000
0.142857 0.142857 0.000000 2.000000
0.000000 0.142857 0.000000 2.000000
0.285714 0.000000 0.000000 2.000000
0.285714 0.285714 0.000000 2.000000
0.000000 0.285714 0.000000 2.000000
0.428571 0.000000 0.000000 2.000000
0.428571 0.428571 0.000000 2.000000
0.000000 0.428571 0.000000 2.000000
0.285714 0.142857 0.000000 2.000000
0.142857 0.285714 0.000000 2.000000
-0.142857 0.142857 0.000000 2.000000
0.428571 0.142857 0.000000 2.000000
0.285714 0.428571 0.000000 2.000000
-0.142857 0.285714 0.000000 2.000000
0.285714 -0.142857 0.000000 2.000000
-0.142857 -0.428571 0.000000 2.000000
-0.428571 -0.285714 0.000000 2.000000
-0.428571 0.142857 0.000000 2.000000
0.428571 -0.428571 0.000000 2.000000
-0.142857 0.428571 0.000000 2.000000
-0.428571 0.285714 0.000000 2.000000
0.285714 -0.428571 0.000000 2.000000
-0.285714 0.285714 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.012885 -0.007439 0.000000 2.000000
0.012885 0.007439 0.000000 2.000000
0.000000 0.014879 0.000000 2.000000
0.025770 -0.014879 0.000000 2.000000
0.025770 0.014879 0.000000 2.000000
0.000000 0.029757 0.000000 2.000000
0.038656 -0.022318 0.000000 2.000000
0.038656 0.022318 0.000000 2.000000
0.000000 0.044636 0.000000 2.000000
0.025770 0.000000 0.000000 2.000000
0.012885 0.022318 0.000000 2.000000
-0.012885 0.022318 0.000000 2.000000
0.038656 -0.007439 0.000000 2.000000
0.025770 0.029757 0.000000 2.000000
-0.012885 0.037196 0.000000 2.000000
0.025770 -0.029757 0.000000 2.000000
-0.012885 -0.037196 0.000000 2.000000
-0.038656 -0.007439 0.000000 2.000000
-0.038656 0.037196 0.000000 2.000000
0.038656 -0.066954 0.000000 2.000000
-0.012885 0.052075 0.000000 2.000000
-0.038656 0.052075 0.000000 2.000000
0.025770 -0.059514 0.000000 2.000000
-0.025770 0.044636 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 25 k-points in BZ NKDIM = 25 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 70
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 933120
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 163211
dimension x,y,z NGX = 72 NGY = 72 NGZ = 180
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 360
support grid NGXF= 288 NGYF= 288 NGZF= 720
ions per type = 64 2 3 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 11.49 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 22.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura 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. 18.08 18.08 42.48*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F 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 = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-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 = 0 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= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 666.0000 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 = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 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 = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 39.62 267.36
Fermi-wavevector in a.u.,A,eV,Ry = 1.017576 1.922939 14.088290 1.035460
Thomas-Fermi vector in A = 2.150984
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 = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
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
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
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
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
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before 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 115
reciprocal 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 = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2773.31
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 26.052401000 0.000000000 0.000000000 0.038384178
length of vectors
11.086900000 11.086900001 26.052401000 0.104149991 0.104149991 0.038384178
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.020
0.01288522 -0.00743929 0.00000000 0.041
0.01288522 0.00743929 0.00000000 0.041
0.00000000 0.01487857 0.00000000 0.041
0.02577044 -0.01487857 0.00000000 0.041
0.02577044 0.01487857 0.00000000 0.041
0.00000000 0.02975714 0.00000000 0.041
0.03865566 -0.02231786 0.00000000 0.041
0.03865566 0.02231786 0.00000000 0.041
0.00000000 0.04463571 0.00000000 0.041
0.02577044 0.00000000 0.00000000 0.041
0.01288522 0.02231786 0.00000000 0.041
-0.01288522 0.02231786 0.00000000 0.041
0.03865566 -0.00743929 0.00000000 0.041
0.02577044 0.02975714 0.00000000 0.041
-0.01288522 0.03719643 0.00000000 0.041
0.02577044 -0.02975714 0.00000000 0.041
-0.01288522 -0.03719643 0.00000000 0.041
-0.03865566 -0.00743929 0.00000000 0.041
-0.03865566 0.03719643 0.00000000 0.041
0.03865566 -0.06695357 0.00000000 0.041
-0.01288522 0.05207500 0.00000000 0.041
-0.03865566 0.05207500 0.00000000 0.041
0.02577044 -0.05951428 0.00000000 0.041
-0.02577044 0.04463571 0.00000000 0.041
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.020
0.14285714 0.00000000 0.00000000 0.041
0.14285714 0.14285714 0.00000000 0.041
0.00000000 0.14285714 0.00000000 0.041
0.28571429 0.00000000 0.00000000 0.041
0.28571429 0.28571429 0.00000000 0.041
0.00000000 0.28571429 0.00000000 0.041
0.42857143 0.00000000 0.00000000 0.041
0.42857143 0.42857143 0.00000000 0.041
0.00000000 0.42857143 0.00000000 0.041
0.28571429 0.14285714 0.00000000 0.041
0.14285714 0.28571429 0.00000000 0.041
-0.14285714 0.14285714 0.00000000 0.041
0.42857143 0.14285714 0.00000000 0.041
0.28571429 0.42857143 0.00000000 0.041
-0.14285714 0.28571429 0.00000000 0.041
0.28571429 -0.14285714 0.00000000 0.041
-0.14285714 -0.42857143 0.00000000 0.041
-0.42857143 -0.28571429 0.00000000 0.041
-0.42857143 0.14285714 0.00000000 0.041
0.42857143 -0.42857143 0.00000000 0.041
-0.14285714 0.42857143 0.00000000 0.041
-0.42857143 0.28571429 0.00000000 0.041
0.28571429 -0.42857143 0.00000000 0.041
-0.28571429 0.28571429 0.00000000 0.041
position of ions in fractional coordinates (direct lattice)
0.66643357 0.66500473 0.00051439
0.41637535 0.91504206 0.00045766
0.41640310 0.66503659 0.00053038
0.16646176 0.91503895 0.00045959
0.91652146 0.41493018 0.00046516
0.91651836 0.16498267 0.00047456
0.66647087 0.41496421 0.00052373
0.16643320 0.16504595 0.00044425
0.91646905 0.91500777 0.00049241
0.91645123 0.66498335 0.00050062
0.66643543 0.91500320 0.00050455
0.16646258 0.66506590 0.00052948
0.66650446 0.16499768 0.00051897
0.41645597 0.41500455 0.00052777
0.41636986 0.16502791 0.00054290
0.16647424 0.41490150 0.00053516
0.74976727 0.74824846 0.08870390
0.74977243 0.49835970 0.08860079
0.49987309 0.74824753 0.08862884
0.99978099 0.49837347 0.08862309
0.49988541 0.99821422 0.08860919
0.25021803 0.24863178 0.08886759
0.24973631 0.99844157 0.08856399
0.99995934 0.24819220 0.08860228
0.49967893 0.49814755 0.08888867
0.25011027 0.74769327 0.08875108
0.25011828 0.49806434 0.08887399
0.99980176 0.74810950 0.08862684
0.74930564 0.24849996 0.08869642
0.74966486 0.99823818 0.08863961
0.49964007 0.24852942 0.08888616
0.99990317 0.99823001 0.08858785
0.33378989 0.33177937 0.17583462
0.08306571 0.58133637 0.17504922
0.08334980 0.33103459 0.17487596
0.83322944 0.58108152 0.17503149
0.58333461 0.08105488 0.17506944
0.58307583 0.83125835 0.17504142
0.33306894 0.08131602 0.17489199
0.83331035 0.83129803 0.17501770
0.58318511 0.58131163 0.17509044
0.58286421 0.33139601 0.17551073
0.33362586 0.58061832 0.17565445
0.83336249 0.33093796 0.17480588
0.33298631 0.83125560 0.17485001
0.08320439 0.08117158 0.17514635
0.08333682 0.83131035 0.17487265
0.83335144 0.08134415 0.17485980
0.41607883 0.41330087 0.26487594
0.41684759 0.16249621 0.26312714
0.16516245 0.41416406 0.26308764
0.66770394 0.16278618 0.26310552
0.16561666 0.66499158 0.26306078
0.91670446 0.91418800 0.26318124
0.91623487 0.66428967 0.26323266
0.66689180 0.91360831 0.26325838
0.16656661 0.16388794 0.26325568
0.91661688 0.41392949 0.26319246
0.91672448 0.16400042 0.26331961
0.66809743 0.41426802 0.26293950
0.41657905 0.91383630 0.26319499
0.41688721 0.66507118 0.26336180
0.16675751 0.91405896 0.26326861
0.66671920 0.66412820 0.26330733
0.55496418 0.36408982 0.35456189
0.43575315 0.51722974 0.35529867
0.45439665 0.42174083 0.36020017
0.48985871 0.25601147 0.49684883
0.45614097 0.49577080 0.50306359
0.54727983 0.34637889 0.50507557
position of ions in cartesian coordinates (Angst):
11.07510282 6.38506755 0.01340109
9.68880178 8.78581024 0.01192314
8.30321661 6.38537346 0.01381767
6.91801755 8.78578038 0.01197342
12.46152648 3.98396750 0.01211853
11.07592059 1.58408722 0.01236343
9.68942924 3.98429424 0.01364442
2.76015222 1.58469480 0.01157378
15.23310053 8.78548100 0.01282846
13.84690509 6.38486227 0.01304235
12.46097746 8.78543713 0.01314474
5.53231354 6.38565488 0.01379423
8.30412469 1.58423134 0.01352041
6.91776267 3.98468156 0.01374968
5.53107497 1.58452159 0.01414385
4.14566897 3.98369212 0.01394220
12.46047267 7.18433531 2.31094957
11.07528403 4.78501912 2.30826331
9.68991573 7.18432638 2.30899408
13.84718027 4.78515134 2.30884428
11.07573017 9.58439082 2.30848215
4.15242012 2.38724725 2.31521409
8.30361242 9.58657373 2.30730458
12.46229026 2.38302660 2.30830213
8.30134637 4.78298216 2.31576328
6.91774781 7.17900463 2.31217873
5.53403112 4.78218321 2.31538083
15.23180974 7.18300108 2.30894198
9.68502380 2.38598157 2.31075470
13.84514278 9.58462087 2.30927466
6.91716991 2.38626443 2.31569788
16.61946460 9.58454243 2.30792619
5.53989748 3.18559191 4.58091403
4.14355032 5.58172270 4.56045247
2.75916460 3.17844088 4.55593864
12.45912783 5.57927574 4.55999057
6.91669616 0.77825143 4.56097925
11.07254252 7.98135785 4.56024927
4.14347332 0.78075878 4.55635626
13.84708758 7.98173883 4.55963130
9.68818695 5.58148515 4.56152635
8.29923442 3.18191107 4.57247592
6.91750517 5.57482831 4.57622017
11.07394462 3.17751308 4.55411288
8.29980978 7.98133144 4.55526258
1.37244935 0.77937193 4.56298294
5.53227435 7.98185713 4.55585240
9.69021131 0.78102887 4.55551763
6.90413709 3.96832362 6.90065420
5.52233716 1.56021338 6.85509377
4.12703733 3.97661157 6.85406470
8.30516386 1.56299754 6.85453051
5.52252292 6.38494129 6.85336493
15.23116615 8.77760995 6.85650320
13.84066095 6.37820188 6.85784281
12.45830468 8.77204404 6.85851288
2.75521195 1.57357613 6.85844254
12.45703712 3.97435933 6.85679551
11.07276077 1.57465611 6.86010807
9.70360345 3.97760974 6.85020529
9.68437611 8.77423309 6.85686142
8.30877564 6.38570558 6.86120722
6.91586398 8.77637097 6.85877940
11.07341057 6.37665152 6.85978815
8.17114608 3.49582190 9.23718854
7.69838880 4.96620051 9.25638343
7.37574942 4.04936020 9.38407927
6.85020132 2.45810361 12.94410496
7.80546996 4.76016170 13.10601438
7.98777080 3.32576975 13.15843128
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 50257
k-point 2 : 0.1429 0.0000 0.0000 plane waves: 50331
k-point 3 : 0.1429 0.1429 0.0000 plane waves: 50331
k-point 4 : 0.0000 0.1429 0.0000 plane waves: 50331
k-point 5 : 0.2857 0.0000 0.0000 plane waves: 50347
k-point 6 : 0.2857 0.2857 0.0000 plane waves: 50347
k-point 7 : 0.0000 0.2857 0.0000 plane waves: 50347
k-point 8 : 0.4286 0.0000 0.0000 plane waves: 50402
k-point 9 : 0.4286 0.4286 0.0000 plane waves: 50402
k-point 10 : 0.0000 0.4286 0.0000 plane waves: 50402
k-point 11 : 0.2857 0.1429 0.0000 plane waves: 50376
k-point 12 : 0.1429 0.2857 0.0000 plane waves: 50376
k-point 13 : -0.1429 0.1429 0.0000 plane waves: 50376
k-point 14 : 0.4286 0.1429 0.0000 plane waves: 50402
k-point 15 : 0.2857 0.4286 0.0000 plane waves: 50402
k-point 16 : -0.1429 0.2857 0.0000 plane waves: 50402
k-point 17 : 0.2857-0.1429 0.0000 plane waves: 50402
k-point 18 : -0.1429-0.4286 0.0000 plane waves: 50402
k-point 19 : -0.4286-0.2857 0.0000 plane waves: 50402
k-point 20 : -0.4286 0.1429 0.0000 plane waves: 50424
k-point 21 : 0.4286-0.4286 0.0000 plane waves: 50424
k-point 22 : -0.1429 0.4286 0.0000 plane waves: 50424
k-point 23 : -0.4286 0.2857 0.0000 plane waves: 50466
k-point 24 : 0.2857-0.4286 0.0000 plane waves: 50466
k-point 25 : -0.2857 0.2857 0.0000 plane waves: 50466
maximum and minimum number of plane-waves per node : 12643 12545
maximum number of plane-waves: 50466
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 42
IXMIN= -18 IYMIN= -18 IZMIN= -42
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 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 180
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 418536. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 196172. kBytes
fftplans : 17950. kBytes
grid : 28703. kBytes
one-center: 559. kBytes
wavefun : 145152. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 85
(NGX =144 NGY =144 NGZ =360)
gives a total of 116365 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 666.0000000 magnetization 70.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4958 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.126
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 44800
total energy-change (2. order) : 0.3974343E+04 (-0.2566916E+05)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313659.37879181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.32085795
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00102193
eigenvalues EBANDS = 2692.38587367
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3974.34292861 eV
energy without entropy = 3974.34190669 energy(sigma->0) = 3974.34258797
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52800
total energy-change (2. order) :-0.4124684E+04 (-0.3747368E+04)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313659.37879181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.32085795
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00029332
eigenvalues EBANDS = -1432.29725095
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -150.34151126 eV
energy without entropy = -150.34121794 energy(sigma->0) = -150.34141348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53568
total energy-change (2. order) :-0.2671014E+03 (-0.2503231E+03)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313659.37879181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.32085795
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00404336
eigenvalues EBANDS = -1699.40301114
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44293477 eV
energy without entropy = -417.44697813 energy(sigma->0) = -417.44428255
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52000
total energy-change (2. order) :-0.6015537E+01 (-0.5963561E+01)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313659.37879181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.32085795
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00459692
eigenvalues EBANDS = -1705.41910154
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.45847161 eV
energy without entropy = -423.46306853 energy(sigma->0) = -423.46000391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55104
total energy-change (2. order) :-0.2311441E+00 (-0.2310049E+00)
number of electron 666.0000009 magnetization 66.5038582
augmentation part 187.4262883 magnetization 49.6207563
Broyden mixing:
rms(total) = 0.98610E+01 rms(broyden)= 0.98607E+01
rms(prec ) = 0.99537E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313659.37879181
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.32085795
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00476081
eigenvalues EBANDS = -1705.65040951
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.68961569 eV
energy without entropy = -423.69437650 energy(sigma->0) = -423.69120263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 48463
total energy-change (2. order) : 0.3871003E+02 (-0.9209578E+01)
number of electron 666.0000009 magnetization 62.9975694
augmentation part 198.3158982 magnetization 46.2693044
Broyden mixing:
rms(total) = 0.69745E+01 rms(broyden)= 0.69739E+01
rms(prec ) = 0.72945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9833
0.9833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -312790.32684161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.84018116
PAW double counting = 51630.09467445 -49920.24301081
entropy T*S EENTRO = 0.00817239
eigenvalues EBANDS = -2441.70416522
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.97958230 eV
energy without entropy = -384.98775469 energy(sigma->0) = -384.98230643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49915
total energy-change (2. order) :-0.1024112E+03 (-0.1339525E+02)
number of electron 666.0000009 magnetization 59.0641266
augmentation part 193.2540106 magnetization 46.9220532
Broyden mixing:
rms(total) = 0.88738E+01 rms(broyden)= 0.88733E+01
rms(prec ) = 0.10365E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8647
1.3943 0.3351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313656.61294659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.73187433
PAW double counting = 56006.99116197 -54335.28336916
entropy T*S EENTRO = 0.00006921
eigenvalues EBANDS = -1631.56900076
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -487.39080365 eV
energy without entropy = -487.39087286 energy(sigma->0) = -487.39082672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49740
total energy-change (2. order) : 0.1015832E+03 (-0.5981051E+01)
number of electron 666.0000009 magnetization 56.9285483
augmentation part 200.6291856 magnetization 43.5692154
Broyden mixing:
rms(total) = 0.46430E+01 rms(broyden)= 0.46424E+01
rms(prec ) = 0.56646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8936
1.8437 0.5503 0.2868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313100.25648788
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 329.93797666
PAW double counting = 59640.69157883 -58008.14584281
entropy T*S EENTRO = 0.00314168
eigenvalues EBANDS = -2053.38941314
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.80763931 eV
energy without entropy = -385.81078100 energy(sigma->0) = -385.80868654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51065
total energy-change (2. order) :-0.4378571E+02 (-0.3919861E+01)
number of electron 666.0000010 magnetization 54.3950236
augmentation part 199.4764023 magnetization 43.2465736
Broyden mixing:
rms(total) = 0.68058E+01 rms(broyden)= 0.68055E+01
rms(prec ) = 0.96430E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
2.2222 0.7126 0.2937 0.1581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -312980.44354515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.57957831
PAW double counting = 60766.62143242 -59141.60502632
entropy T*S EENTRO = 0.00599129
eigenvalues EBANDS = -2210.10318481
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -429.59334693 eV
energy without entropy = -429.59933822 energy(sigma->0) = -429.59534402
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51545
total energy-change (2. order) : 0.4802015E+02 (-0.2770295E+01)
number of electron 666.0000009 magnetization 52.4640905
augmentation part 200.7012943 magnetization 35.6466794
Broyden mixing:
rms(total) = 0.43121E+01 rms(broyden)= 0.43118E+01
rms(prec ) = 0.50945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
2.3478 0.7211 0.2937 0.2937 0.1242
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313140.42315665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.49137413
PAW double counting = 61814.95678807 -60197.07476399
entropy T*S EENTRO = -0.00049964
eigenvalues EBANDS = -1996.87434770
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.57319844 eV
energy without entropy = -381.57269880 energy(sigma->0) = -381.57303189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 47947
total energy-change (2. order) : 0.1871323E+02 (-0.6627727E+00)
number of electron 666.0000009 magnetization 51.5420222
augmentation part 200.4954110 magnetization 37.3759227
Broyden mixing:
rms(total) = 0.19226E+01 rms(broyden)= 0.19225E+01
rms(prec ) = 0.20851E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7073
2.0604 0.7154 0.7154 0.3148 0.3148 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313169.50815415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.20399888
PAW double counting = 62354.81620231 -60740.31908108
entropy T*S EENTRO = -0.00939531
eigenvalues EBANDS = -1946.39495043
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.85997243 eV
energy without entropy = -362.85057712 energy(sigma->0) = -362.85684066
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50845
total energy-change (2. order) :-0.4292753E+01 (-0.4618696E+00)
number of electron 666.0000009 magnetization 50.3325610
augmentation part 200.2885564 magnetization 35.3733144
Broyden mixing:
rms(total) = 0.15224E+01 rms(broyden)= 0.15223E+01
rms(prec ) = 0.16823E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6860
2.0317 0.7904 0.7904 0.4810 0.2926 0.2926 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313164.33710844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.35058839
PAW double counting = 61574.00067750 -59951.09235564
entropy T*S EENTRO = 0.00588280
eigenvalues EBANDS = -1961.43181728
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.15272533 eV
energy without entropy = -367.15860813 energy(sigma->0) = -367.15468626
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50580
total energy-change (2. order) :-0.3042469E+01 (-0.1905839E+00)
number of electron 666.0000009 magnetization 47.8427365
augmentation part 200.0605470 magnetization 33.1866528
Broyden mixing:
rms(total) = 0.13275E+01 rms(broyden)= 0.13275E+01
rms(prec ) = 0.14376E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6875
2.0455 0.9402 0.9402 0.6071 0.3134 0.3134 0.1231 0.2171
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313189.13198185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.88484831
PAW double counting = 61548.54804690 -59925.21033220
entropy T*S EENTRO = 0.00595946
eigenvalues EBANDS = -1937.64314218
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.19519422 eV
energy without entropy = -370.20115368 energy(sigma->0) = -370.19718071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52045
total energy-change (2. order) :-0.3526963E+01 (-0.1428710E+00)
number of electron 666.0000009 magnetization 45.2190856
augmentation part 199.7419592 magnetization 30.7825964
Broyden mixing:
rms(total) = 0.11772E+01 rms(broyden)= 0.11771E+01
rms(prec ) = 0.13277E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6975
1.9280 1.1105 1.1105 0.6029 0.6029 0.2953 0.2953 0.1231 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313243.35693090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.80899598
PAW double counting = 61655.60350426 -60033.16070938
entropy T*S EENTRO = -0.00038168
eigenvalues EBANDS = -1883.96804246
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.72215684 eV
energy without entropy = -373.72177516 energy(sigma->0) = -373.72202961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52640
total energy-change (2. order) :-0.3482152E+01 (-0.1320018E+00)
number of electron 666.0000009 magnetization 42.3553584
augmentation part 199.4769342 magnetization 28.4325910
Broyden mixing:
rms(total) = 0.10676E+01 rms(broyden)= 0.10676E+01
rms(prec ) = 0.12256E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7173
1.8572 1.8572 0.7333 0.7333 0.7308 0.3032 0.3032 0.3343 0.1231 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313282.82503278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.96725779
PAW double counting = 61514.98781948 -59890.91674935
entropy T*S EENTRO = -0.00181567
eigenvalues EBANDS = -1847.76719584
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.20430902 eV
energy without entropy = -377.20249336 energy(sigma->0) = -377.20370380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53293
total energy-change (2. order) :-0.3449517E+01 (-0.1183446E+00)
number of electron 666.0000009 magnetization 40.0644766
augmentation part 199.2899929 magnetization 26.8549123
Broyden mixing:
rms(total) = 0.72911E+00 rms(broyden)= 0.72909E+00
rms(prec ) = 0.77488E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7221
2.0210 2.0210 0.8307 0.8307 0.5358 0.5358 0.2998 0.2998 0.1231 0.2509
0.1946
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313305.64299235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 321.58809849
PAW double counting = 61334.91067524 -59709.01776903
entropy T*S EENTRO = 0.00588416
eigenvalues EBANDS = -1827.84913025
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.65382639 eV
energy without entropy = -380.65971055 energy(sigma->0) = -380.65578778
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51333
total energy-change (2. order) :-0.2312474E+01 (-0.3903671E-01)
number of electron 666.0000009 magnetization 37.2726846
augmentation part 199.3197151 magnetization 24.6346533
Broyden mixing:
rms(total) = 0.57277E+00 rms(broyden)= 0.57276E+00
rms(prec ) = 0.58787E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
2.0737 2.0737 0.8961 0.8961 0.5943 0.5943 0.4623 0.3001 0.3001 0.1231
0.2505 0.1938
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313308.67739932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.75586092
PAW double counting = 61309.19270418 -59683.41651772
entropy T*S EENTRO = 0.00469633
eigenvalues EBANDS = -1825.17705235
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.96630061 eV
energy without entropy = -382.97099693 energy(sigma->0) = -382.96786605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54900
total energy-change (2. order) :-0.2515632E+01 (-0.4868895E-01)
number of electron 666.0000009 magnetization 32.2732198
augmentation part 199.3915424 magnetization 20.4888462
Broyden mixing:
rms(total) = 0.53061E+00 rms(broyden)= 0.53060E+00
rms(prec ) = 0.54426E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7772
2.3821 2.0548 1.1260 1.1260 0.6830 0.6830 0.5888 0.1231 0.3004 0.3004
0.2972 0.2446 0.1937
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313308.59513984
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.86234001
PAW double counting = 61340.65729063 -59715.71824713
entropy T*S EENTRO = -0.00014444
eigenvalues EBANDS = -1825.03943868
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.48193212 eV
energy without entropy = -385.48178767 energy(sigma->0) = -385.48188397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 61064
total energy-change (2. order) :-0.4425173E+01 (-0.1370005E+00)
number of electron 666.0000009 magnetization 26.4594049
augmentation part 199.4403389 magnetization 16.1742525
Broyden mixing:
rms(total) = 0.57172E+00 rms(broyden)= 0.57171E+00
rms(prec ) = 0.60984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8272
3.4014 1.7996 1.3206 1.3206 0.6724 0.6724 0.6128 0.3828 0.2998 0.2998
0.1231 0.2593 0.1934 0.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313310.53574763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 314.65434306
PAW double counting = 61370.66260338 -59746.71504707
entropy T*S EENTRO = -0.00070848
eigenvalues EBANDS = -1823.32395548
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.90710487 eV
energy without entropy = -389.90639639 energy(sigma->0) = -389.90686871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 62891
total energy-change (2. order) :-0.4366825E+01 (-0.1779781E+00)
number of electron 666.0000009 magnetization 19.5957405
augmentation part 199.4372571 magnetization 10.8547275
Broyden mixing:
rms(total) = 0.40193E+00 rms(broyden)= 0.40191E+00
rms(prec ) = 0.42839E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0304
6.2633 1.9481 1.4445 1.4445 0.6680 0.6680 0.6555 0.6555 0.3005 0.3005
0.3391 0.1231 0.2505 0.1935 0.2021
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313311.11208250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.35667808
PAW double counting = 61353.13355272 -59729.63140858
entropy T*S EENTRO = -0.00033308
eigenvalues EBANDS = -1823.37174349
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.27392951 eV
energy without entropy = -394.27359643 energy(sigma->0) = -394.27381848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 66032
total energy-change (2. order) :-0.3595410E+01 (-0.2416868E+00)
number of electron 666.0000009 magnetization 14.8274282
augmentation part 199.4421751 magnetization 8.0768118
Broyden mixing:
rms(total) = 0.40566E+00 rms(broyden)= 0.40565E+00
rms(prec ) = 0.45139E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
9.1596 2.0317 1.5383 1.5383 0.6962 0.6962 0.6743 0.6743 0.4089 0.3003
0.3003 0.1231 0.3155 0.2485 0.1936 0.1981
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313298.25826617
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.74758717
PAW double counting = 61251.81215828 -59627.94840141
entropy T*S EENTRO = 0.00347621
eigenvalues EBANDS = -1837.57730079
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.86933937 eV
energy without entropy = -397.87281558 energy(sigma->0) = -397.87049811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 59583
total energy-change (2. order) :-0.1455075E+01 (-0.8708132E-01)
number of electron 666.0000009 magnetization 12.6237174
augmentation part 199.4382108 magnetization 7.1920702
Broyden mixing:
rms(total) = 0.32075E+00 rms(broyden)= 0.32074E+00
rms(prec ) = 0.38580E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2823
11.1009 2.0805 1.6301 1.6301 0.7246 0.7246 0.6584 0.6584 0.5773 0.3676
0.3003 0.3003 0.1231 0.2840 0.2478 0.1936 0.1978
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313279.95973946
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.41624792
PAW double counting = 61189.59695758 -59565.47251557
entropy T*S EENTRO = 0.00558557
eigenvalues EBANDS = -1856.26235735
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.32441397 eV
energy without entropy = -399.32999954 energy(sigma->0) = -399.32627583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54938
total energy-change (2. order) :-0.1325953E+01 (-0.2579779E-01)
number of electron 666.0000009 magnetization 11.1784606
augmentation part 199.4073413 magnetization 6.4236279
Broyden mixing:
rms(total) = 0.24853E+00 rms(broyden)= 0.24852E+00
rms(prec ) = 0.28599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3177
12.3487 2.1121 1.6829 1.6829 0.8022 0.8022 0.6481 0.6481 0.6233 0.4369
0.1231 0.3000 0.3000 0.3174 0.2568 0.2431 0.1938 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313262.11679754
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.96457768
PAW double counting = 61181.46046606 -59557.31899661
entropy T*S EENTRO = 0.00465418
eigenvalues EBANDS = -1873.99567800
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.65036689 eV
energy without entropy = -400.65502107 energy(sigma->0) = -400.65191828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53343
total energy-change (2. order) :-0.7775110E+00 (-0.1062820E-01)
number of electron 666.0000009 magnetization 9.8711462
augmentation part 199.4086569 magnetization 5.5318240
Broyden mixing:
rms(total) = 0.19204E+00 rms(broyden)= 0.19203E+00
rms(prec ) = 0.21316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3790
13.9738 2.1639 1.7376 1.7376 0.9285 0.9285 0.6566 0.6566 0.6556 0.5512
0.3558 0.3002 0.3002 0.1231 0.2925 0.2481 0.2022 0.1941 0.1950
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313242.98017250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.00411441
PAW double counting = 61179.59399611 -59555.47282753
entropy T*S EENTRO = 0.00566629
eigenvalues EBANDS = -1892.93006204
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.42787791 eV
energy without entropy = -401.43354420 energy(sigma->0) = -401.42976668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52748
total energy-change (2. order) :-0.4668233E+00 (-0.4886663E-02)
number of electron 666.0000009 magnetization 9.0788143
augmentation part 199.4482076 magnetization 5.0869711
Broyden mixing:
rms(total) = 0.15804E+00 rms(broyden)= 0.15804E+00
rms(prec ) = 0.17504E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4123
15.2588 2.2215 1.7973 1.7973 1.0043 1.0043 0.6699 0.6699 0.6347 0.6121
0.4286 0.3003 0.3003 0.1231 0.3321 0.2716 0.2471 0.1937 0.1976 0.1812
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313217.55220187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.29063483
PAW double counting = 61174.54531219 -59550.41634719
entropy T*S EENTRO = 0.00564371
eigenvalues EBANDS = -1918.11915025
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.89470123 eV
energy without entropy = -401.90034493 energy(sigma->0) = -401.89658246
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51764
total energy-change (2. order) :-0.1466026E+00 (-0.2132530E-02)
number of electron 666.0000009 magnetization 8.6501704
augmentation part 199.4779511 magnetization 4.8304780
Broyden mixing:
rms(total) = 0.86694E-01 rms(broyden)= 0.86690E-01
rms(prec ) = 0.96502E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4732
16.7337 2.2664 1.8994 1.8994 1.1499 1.1499 0.6938 0.6938 0.6968 0.6968
0.5921 0.3649 0.3002 0.3002 0.1231 0.3052 0.2552 0.2474 0.1937 0.1975
0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313194.94375864
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.95276811
PAW double counting = 61175.39459724 -59551.24347117
entropy T*S EENTRO = 0.00563609
eigenvalues EBANDS = -1940.55848276
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.04130379 eV
energy without entropy = -402.04693988 energy(sigma->0) = -402.04318249
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52067
total energy-change (2. order) :-0.1235652E+00 (-0.1287778E-02)
number of electron 666.0000009 magnetization 8.3977010
augmentation part 199.4857349 magnetization 4.6559808
Broyden mixing:
rms(total) = 0.67321E-01 rms(broyden)= 0.67319E-01
rms(prec ) = 0.75702E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4564
17.1164 2.2677 2.2677 1.3956 1.3956 1.2852 0.7416 0.7416 0.6724 0.6724
0.5778 0.4582 0.1231 0.3002 0.3002 0.3542 0.3018 0.2525 0.2473 0.1937
0.1975 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313170.67930991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.69204423
PAW double counting = 61199.70814164 -59575.65661917
entropy T*S EENTRO = 0.00542469
eigenvalues EBANDS = -1964.58595777
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.16486895 eV
energy without entropy = -402.17029363 energy(sigma->0) = -402.16667718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51578
total energy-change (2. order) :-0.5305892E-01 (-0.5513713E-03)
number of electron 666.0000009 magnetization 8.1166227
augmentation part 199.5000095 magnetization 4.4419721
Broyden mixing:
rms(total) = 0.60250E-01 rms(broyden)= 0.60249E-01
rms(prec ) = 0.69506E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4556
17.4467 2.4876 2.4876 1.5273 1.5273 1.1543 0.8261 0.8261 0.6585 0.6585
0.5971 0.5971 0.3626 0.3002 0.3002 0.1231 0.3036 0.2571 0.2467 0.1937
0.1975 0.2218 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313157.97996966
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.57365176
PAW double counting = 61210.66037053 -59586.68552314
entropy T*S EENTRO = 0.00516669
eigenvalues EBANDS = -1977.14303140
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.21792786 eV
energy without entropy = -402.22309455 energy(sigma->0) = -402.21965009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52710
total energy-change (2. order) :-0.2547536E-01 (-0.4036299E-03)
number of electron 666.0000009 magnetization 7.7815599
augmentation part 199.5161821 magnetization 4.1844609
Broyden mixing:
rms(total) = 0.52339E-01 rms(broyden)= 0.52338E-01
rms(prec ) = 0.61099E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4486
17.7173 2.6706 2.6706 1.6190 1.6190 1.1630 0.8642 0.8642 0.6666 0.6666
0.6252 0.6252 0.1231 0.3002 0.3002 0.3785 0.3412 0.3024 0.2529 0.2479
0.1975 0.1937 0.1773 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313144.32849233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.48580288
PAW double counting = 61219.50431455 -59595.59705743
entropy T*S EENTRO = 0.00479752
eigenvalues EBANDS = -1990.66417576
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.24340322 eV
energy without entropy = -402.24820074 energy(sigma->0) = -402.24500239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54706
total energy-change (2. order) :-0.4047795E-01 (-0.4472236E-03)
number of electron 666.0000009 magnetization 7.5417748
augmentation part 199.5334398 magnetization 4.0350409
Broyden mixing:
rms(total) = 0.33766E-01 rms(broyden)= 0.33765E-01
rms(prec ) = 0.38822E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4449
17.9118 3.1152 2.5177 1.6653 1.6653 1.3118 0.8848 0.8848 0.6787 0.6787
0.6695 0.6695 0.5400 0.3636 0.3002 0.3002 0.1231 0.3116 0.2873 0.2522
0.2476 0.1937 0.1975 0.1780 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313127.65441141
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.37758930
PAW double counting = 61228.02254571 -59604.16392063
entropy T*S EENTRO = 0.00448210
eigenvalues EBANDS = -2007.22157358
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.28388117 eV
energy without entropy = -402.28836327 energy(sigma->0) = -402.28537520
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55270
total energy-change (2. order) :-0.7365962E-01 (-0.3325332E-03)
number of electron 666.0000009 magnetization 7.3340838
augmentation part 199.5373147 magnetization 3.8881046
Broyden mixing:
rms(total) = 0.27423E-01 rms(broyden)= 0.27422E-01
rms(prec ) = 0.30091E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4321
18.0341 3.3599 2.4656 1.7308 1.6053 1.6053 0.8685 0.8685 0.7461 0.7461
0.6768 0.6768 0.5789 0.1231 0.3002 0.3002 0.3785 0.3508 0.3023 0.2742
0.2528 0.2475 0.1937 0.1975 0.1779 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313114.14470647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.26765945
PAW double counting = 61231.38606733 -59607.49343865
entropy T*S EENTRO = 0.00411270
eigenvalues EBANDS = -2020.72864248
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.35754079 eV
energy without entropy = -402.36165349 energy(sigma->0) = -402.35891169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 56615
total energy-change (2. order) :-0.8298390E-01 (-0.3071641E-03)
number of electron 666.0000009 magnetization 7.1589091
augmentation part 199.5351899 magnetization 3.7622783
Broyden mixing:
rms(total) = 0.20781E-01 rms(broyden)= 0.20780E-01
rms(prec ) = 0.24655E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
18.1779 3.5648 2.5497 2.2025 1.5526 1.5526 0.9801 0.9801 0.8072 0.8072
0.6706 0.6706 0.6273 0.5731 0.3667 0.3002 0.3002 0.1231 0.3290 0.3026
0.2582 0.2519 0.2475 0.1937 0.1975 0.1779 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313101.40511646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.16312527
PAW double counting = 61231.94244091 -59607.96832756
entropy T*S EENTRO = 0.00383355
eigenvalues EBANDS = -2033.52788774
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.44052469 eV
energy without entropy = -402.44435824 energy(sigma->0) = -402.44180254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 56835
total energy-change (2. order) :-0.8048811E-01 (-0.2450138E-03)
number of electron 666.0000009 magnetization 7.0528961
augmentation part 199.5332817 magnetization 3.7002297
Broyden mixing:
rms(total) = 0.18167E-01 rms(broyden)= 0.18166E-01
rms(prec ) = 0.20809E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4338
18.2767 3.7524 2.7405 2.3431 1.5571 1.5571 1.0678 1.0678 0.8140 0.8140
0.6723 0.6723 0.6469 0.6001 0.1231 0.3002 0.3002 0.3777 0.3601 0.3052
0.3052 0.2531 0.2509 0.2459 0.1937 0.1975 0.1779 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313090.86928352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.06883101
PAW double counting = 61231.37437061 -59607.32599222
entropy T*S EENTRO = 0.00355381
eigenvalues EBANDS = -2044.12389984
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.52101279 eV
energy without entropy = -402.52456661 energy(sigma->0) = -402.52219740
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54585
total energy-change (2. order) :-0.5062854E-01 (-0.1044627E-03)
number of electron 666.0000009 magnetization 6.9996484
augmentation part 199.5332647 magnetization 3.6752284
Broyden mixing:
rms(total) = 0.17650E-01 rms(broyden)= 0.17649E-01
rms(prec ) = 0.19638E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
18.3354 3.9206 2.8241 2.4086 1.5624 1.5624 1.1136 1.1136 0.8137 0.8137
0.6731 0.6731 0.6442 0.6442 0.4781 0.1231 0.3002 0.3002 0.3667 0.3265
0.3045 0.2570 0.2529 0.2468 0.1779 0.1725 0.1937 0.1975 0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313084.82345948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.00853725
PAW double counting = 61230.70569804 -59606.62311084
entropy T*S EENTRO = 0.00335086
eigenvalues EBANDS = -2050.19406451
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.57164133 eV
energy without entropy = -402.57499219 energy(sigma->0) = -402.57275829
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53202
total energy-change (2. order) :-0.2990151E-01 (-0.4197879E-04)
number of electron 666.0000009 magnetization 6.9452027
augmentation part 199.5335906 magnetization 3.6334365
Broyden mixing:
rms(total) = 0.12427E-01 rms(broyden)= 0.12426E-01
rms(prec ) = 0.13517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4064
18.3911 4.1917 2.8465 2.4784 1.5516 1.5516 1.2715 1.1558 0.7882 0.7882
0.8122 0.6728 0.6728 0.7089 0.5580 0.3867 0.3632 0.3002 0.3002 0.1231
0.3139 0.2998 0.2472 0.2535 0.2524 0.1975 0.1937 0.1779 0.1724 0.1702
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313081.60946624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.97165740
PAW double counting = 61230.43001236 -59606.33774438
entropy T*S EENTRO = 0.00328789
eigenvalues EBANDS = -2053.41069722
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.60154285 eV
energy without entropy = -402.60483074 energy(sigma->0) = -402.60263881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 56442
total energy-change (2. order) :-0.4838790E-01 (-0.5904104E-04)
number of electron 666.0000009 magnetization 6.9339809
augmentation part 199.5342735 magnetization 3.6319701
Broyden mixing:
rms(total) = 0.93299E-02 rms(broyden)= 0.93297E-02
rms(prec ) = 0.98980E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
18.4268 4.6327 2.9281 2.4805 1.5694 1.5694 1.3925 1.3925 0.9399 0.8090
0.8090 0.6704 0.6704 0.6431 0.6431 0.5401 0.1231 0.3002 0.3002 0.3691
0.3460 0.3078 0.3003 0.2525 0.2525 0.2468 0.1937 0.1975 0.1779 0.1725
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313077.04664242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.91162963
PAW double counting = 61230.78637415 -59606.69994319
entropy T*S EENTRO = 0.00324123
eigenvalues EBANDS = -2057.95599748
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.64993074 eV
energy without entropy = -402.65317197 energy(sigma->0) = -402.65101115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55513
total energy-change (2. order) :-0.3574384E-01 (-0.3850818E-04)
number of electron 666.0000009 magnetization 6.9309132
augmentation part 199.5338991 magnetization 3.6281906
Broyden mixing:
rms(total) = 0.82416E-02 rms(broyden)= 0.82414E-02
rms(prec ) = 0.86451E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4283
18.4726 5.3819 2.9899 2.4974 1.9132 1.5240 1.5240 1.4706 0.9395 0.8396
0.8396 0.6715 0.6715 0.6913 0.6913 0.5540 0.1231 0.3002 0.3002 0.3841
0.3645 0.3153 0.3055 0.2791 0.2530 0.2516 0.2467 0.1937 0.1975 0.1779
0.1725 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313073.96475867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.87194602
PAW double counting = 61230.71723691 -59606.63394451
entropy T*S EENTRO = 0.00323654
eigenvalues EBANDS = -2061.03079822
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.68567459 eV
energy without entropy = -402.68891113 energy(sigma->0) = -402.68675343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 56231
total energy-change (2. order) :-0.3336588E-01 (-0.4783255E-04)
number of electron 666.0000009 magnetization 6.9127754
augmentation part 199.5331269 magnetization 3.6061558
Broyden mixing:
rms(total) = 0.67092E-02 rms(broyden)= 0.67090E-02
rms(prec ) = 0.75939E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4483
18.5273 6.2481 2.8034 2.7238 2.3424 1.5301 1.5301 1.4839 0.8959 0.8297
0.8297 0.7832 0.7832 0.6724 0.6724 0.5723 0.5723 0.1231 0.3002 0.3002
0.3715 0.3592 0.3146 0.3032 0.2621 0.2517 0.2517 0.2464 0.1937 0.1975
0.1779 0.1725 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313070.81775406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.83639620
PAW double counting = 61230.21033271 -59606.12851550
entropy T*S EENTRO = 0.00328890
eigenvalues EBANDS = -2064.17419607
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.71904047 eV
energy without entropy = -402.72232937 energy(sigma->0) = -402.72013677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50530
total energy-change (2. order) :-0.1471031E-01 (-0.2117355E-04)
number of electron 666.0000009 magnetization 6.8972889
augmentation part 199.5339661 magnetization 3.5939267
Broyden mixing:
rms(total) = 0.56715E-02 rms(broyden)= 0.56713E-02
rms(prec ) = 0.66043E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4582
18.5597 7.0086 2.9086 2.9086 2.3979 1.5517 1.5517 1.5132 0.9418 0.9418
0.7986 0.7986 0.8171 0.6718 0.6718 0.6195 0.5768 0.1231 0.3002 0.3002
0.3869 0.3678 0.3381 0.3097 0.3001 0.2579 0.2528 0.2496 0.2463 0.1975
0.1937 0.1779 0.1725 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313068.73127658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.81635619
PAW double counting = 61230.49429321 -59606.42371326
entropy T*S EENTRO = 0.00326658
eigenvalues EBANDS = -2066.24408425
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.73375077 eV
energy without entropy = -402.73701735 energy(sigma->0) = -402.73483963
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49728
total energy-change (2. order) :-0.8747118E-02 (-0.1874102E-04)
number of electron 666.0000009 magnetization 6.9007403
augmentation part 199.5347839 magnetization 3.6000019
Broyden mixing:
rms(total) = 0.38455E-02 rms(broyden)= 0.38453E-02
rms(prec ) = 0.43148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
18.5604 7.5663 2.9829 2.9829 2.4501 1.6076 1.5542 1.5542 1.1034 0.8764
0.8764 0.8099 0.8099 0.6715 0.6715 0.6148 0.6148 0.5236 0.1231 0.3002
0.3002 0.3724 0.3594 0.3182 0.3017 0.2766 0.1937 0.1975 0.2529 0.2529
0.2458 0.2430 0.1779 0.1725 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313066.94907172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.80189923
PAW double counting = 61231.13439591 -59607.07807585
entropy T*S EENTRO = 0.00327090
eigenvalues EBANDS = -2068.00632371
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.74249789 eV
energy without entropy = -402.74576879 energy(sigma->0) = -402.74358819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 42007
total energy-change (2. order) :-0.2521812E-02 (-0.4372055E-05)
number of electron 666.0000009 magnetization 6.9141858
augmentation part 199.5347959 magnetization 3.6119638
Broyden mixing:
rms(total) = 0.37844E-02 rms(broyden)= 0.37842E-02
rms(prec ) = 0.42168E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4666
18.5508 8.2412 3.0870 3.0870 2.5324 1.7771 1.5550 1.5550 1.2711 0.9209
0.9209 0.8039 0.8039 0.6716 0.6716 0.6535 0.6535 0.5520 0.1231 0.3002
0.3002 0.3752 0.3645 0.3295 0.3009 0.3009 0.2554 0.2554 0.2481 0.2470
0.1975 0.1937 0.1779 0.1725 0.1684 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313066.47049282
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.79874683
PAW double counting = 61231.38629706 -59607.33477202
entropy T*S EENTRO = 0.00328188
eigenvalues EBANDS = -2068.47948799
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.74501970 eV
energy without entropy = -402.74830158 energy(sigma->0) = -402.74611366
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 42258
total energy-change (2. order) :-0.2672419E-02 (-0.6808814E-05)
number of electron 666.0000009 magnetization 6.9224854
augmentation part 199.5345189 magnetization 3.6153478
Broyden mixing:
rms(total) = 0.21815E-02 rms(broyden)= 0.21813E-02
rms(prec ) = 0.23532E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4881
18.5403 9.0617 3.1995 3.1995 2.6896 1.9504 1.5552 1.5552 1.4446 0.9594
0.9594 0.7972 0.7972 0.6718 0.6718 0.6838 0.6838 0.5874 0.5874 0.1231
0.3002 0.3002 0.3752 0.3619 0.3205 0.3029 0.2976 0.2560 0.2529 0.2486
0.2465 0.1975 0.1937 0.1779 0.1725 0.1684 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313066.13659138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.79705581
PAW double counting = 61231.60603906 -59607.55894719
entropy T*S EENTRO = 0.00332243
eigenvalues EBANDS = -2068.80997820
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.74769212 eV
energy without entropy = -402.75101455 energy(sigma->0) = -402.74879960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 40636
total energy-change (2. order) :-0.1772318E-02 (-0.4986884E-05)
number of electron 666.0000009 magnetization 6.9267656
augmentation part 199.5346576 magnetization 3.6162503
Broyden mixing:
rms(total) = 0.18649E-02 rms(broyden)= 0.18647E-02
rms(prec ) = 0.20144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5116
18.5351 9.9977 3.7066 2.9291 2.9291 2.1568 1.5547 1.5547 1.5636 1.0215
1.0215 0.7980 0.7980 0.7990 0.6717 0.6717 0.6697 0.6697 0.5648 0.1231
0.3002 0.3002 0.3827 0.3615 0.3615 0.3183 0.3028 0.2949 0.2555 0.2530
0.2484 0.2464 0.1975 0.1937 0.1779 0.1725 0.1683 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313066.02540068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.79638012
PAW double counting = 61231.57899105 -59607.53385942
entropy T*S EENTRO = 0.00335454
eigenvalues EBANDS = -2068.92033740
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.74946444 eV
energy without entropy = -402.75281898 energy(sigma->0) = -402.75058262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41234
total energy-change (2. order) :-0.1218983E-02 (-0.6190981E-05)
number of electron 666.0000009 magnetization 6.9270370
augmentation part 199.5349892 magnetization 3.6142736
Broyden mixing:
rms(total) = 0.14013E-02 rms(broyden)= 0.14011E-02
rms(prec ) = 0.15573E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5198
18.5383 10.6219 4.0454 2.9212 2.9212 2.3111 1.6265 1.5559 1.5559 1.0628
1.0628 0.8536 0.8017 0.8017 0.6716 0.6716 0.6752 0.6752 0.5782 0.5477
0.1231 0.3002 0.3002 0.3761 0.3631 0.3258 0.3113 0.3028 0.2872 0.2541
0.2541 0.2480 0.2465 0.1975 0.1937 0.1779 0.1725 0.1683 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313066.00351918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.79607620
PAW double counting = 61231.42198442 -59607.37716731
entropy T*S EENTRO = 0.00338504
eigenvalues EBANDS = -2068.94284994
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75068342 eV
energy without entropy = -402.75406847 energy(sigma->0) = -402.75181177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 34289
total energy-change (2. order) :-0.1344587E-03 (-0.1015678E-05)
number of electron 666.0000009 magnetization 6.9260793
augmentation part 199.5350382 magnetization 3.6129884
Broyden mixing:
rms(total) = 0.11490E-02 rms(broyden)= 0.11487E-02
rms(prec ) = 0.12882E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5229
18.5434 11.1067 4.3272 2.9435 2.9435 2.4434 1.6692 1.5580 1.5580 1.0915
1.0915 0.9344 0.8094 0.8094 0.6717 0.6717 0.7282 0.7282 0.6337 0.5610
0.1231 0.3002 0.3002 0.3851 0.3621 0.3621 0.3211 0.3031 0.2956 0.1937
0.1975 0.2593 0.2468 0.2473 0.2536 0.2536 0.1779 0.1725 0.1683 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313066.07577469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.79642230
PAW double counting = 61231.35192344 -59607.30603229
entropy T*S EENTRO = 0.00339044
eigenvalues EBANDS = -2068.87215443
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75081788 eV
energy without entropy = -402.75420832 energy(sigma->0) = -402.75194803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 30412
total energy-change (2. order) :-0.8539849E-04 (-0.5906036E-06)
number of electron 666.0000009 magnetization 6.9242853
augmentation part 199.5349516 magnetization 3.6113624
Broyden mixing:
rms(total) = 0.86047E-03 rms(broyden)= 0.86015E-03
rms(prec ) = 0.10166E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5252
18.5448 11.3627 4.6070 2.9740 2.9740 2.5059 1.7266 1.5604 1.5604 1.2674
1.0058 1.0058 0.8770 0.8026 0.8026 0.6718 0.6718 0.7480 0.6195 0.6195
0.5634 0.1231 0.3002 0.3002 0.3789 0.3648 0.3513 0.3182 0.3026 0.2949
0.1937 0.1975 0.2555 0.2533 0.2494 0.2471 0.2464 0.1779 0.1725 0.1683
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313066.26157063
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.79718635
PAW double counting = 61231.27456208 -59607.22614888
entropy T*S EENTRO = 0.00339402
eigenvalues EBANDS = -2068.68973358
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75090328 eV
energy without entropy = -402.75429730 energy(sigma->0) = -402.75203462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 26223
total energy-change (2. order) :-0.4649180E-04 (-0.3193369E-06)
number of electron 666.0000009 magnetization 6.9218639
augmentation part 199.5348646 magnetization 3.6095325
Broyden mixing:
rms(total) = 0.67324E-03 rms(broyden)= 0.67285E-03
rms(prec ) = 0.82025E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5192
18.5485 11.4921 4.7870 3.0247 3.0247 2.5482 1.8524 1.5645 1.5645 1.3298
1.0781 1.0781 0.9142 0.7989 0.7989 0.6717 0.6717 0.7680 0.6473 0.6473
0.5636 0.1231 0.3002 0.3002 0.3899 0.3695 0.3617 0.3413 0.3178 0.3014
0.2962 0.1937 0.1975 0.2558 0.2536 0.2496 0.2463 0.2475 0.1779 0.1725
0.1683 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313066.48124390
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.79785250
PAW double counting = 61231.21392930 -59607.16377636
entropy T*S EENTRO = 0.00339282
eigenvalues EBANDS = -2068.47251148
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75094977 eV
energy without entropy = -402.75434260 energy(sigma->0) = -402.75208071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 23149
total energy-change (2. order) :-0.3059379E-04 (-0.2086843E-06)
number of electron 666.0000009 magnetization 6.9194868
augmentation part 199.5347905 magnetization 3.6079484
Broyden mixing:
rms(total) = 0.37864E-03 rms(broyden)= 0.37795E-03
rms(prec ) = 0.48776E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5199
18.5534 11.5866 4.9543 3.1180 3.1180 2.5756 2.0717 1.5759 1.5759 1.2688
1.2688 1.0367 0.9743 0.8016 0.8016 0.8375 0.6717 0.6717 0.6698 0.6698
0.6020 0.5601 0.1231 0.3002 0.3002 0.3813 0.3677 0.3597 0.3218 0.3123
0.3030 0.2942 0.1937 0.1975 0.2558 0.2532 0.2494 0.2464 0.2464 0.1779
0.1725 0.1683 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313066.69084278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.79832166
PAW double counting = 61231.16411681 -59607.11280756
entropy T*S EENTRO = 0.00338889
eigenvalues EBANDS = -2068.26456473
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75098037 eV
energy without entropy = -402.75436926 energy(sigma->0) = -402.75211000
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 22254
total energy-change (2. order) :-0.4104895E-04 (-0.1548043E-06)
number of electron 666.0000009 magnetization 6.9178356
augmentation part 199.5347127 magnetization 3.6071637
Broyden mixing:
rms(total) = 0.28738E-03 rms(broyden)= 0.28648E-03
rms(prec ) = 0.34075E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5127
18.5572 11.6309 5.0540 3.1751 3.1751 2.6510 2.2352 1.5771 1.5771 1.3355
1.3355 0.9862 0.9862 0.9122 0.8013 0.8013 0.6717 0.6717 0.7252 0.6551
0.6551 0.5653 0.4453 0.1231 0.3002 0.3002 0.3811 0.3634 0.3595 0.3206
0.3054 0.3014 0.2926 0.1937 0.1975 0.2555 0.2535 0.2489 0.2459 0.2468
0.1779 0.1725 0.1683 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313066.88299589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.79854651
PAW double counting = 61231.16707767 -59607.11559502
entropy T*S EENTRO = 0.00338443
eigenvalues EBANDS = -2068.07284646
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75102142 eV
energy without entropy = -402.75440585 energy(sigma->0) = -402.75214956
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 18360
total energy-change (2. order) :-0.3988215E-04 (-0.9649526E-07)
number of electron 666.0000009 magnetization 6.9171525
augmentation part 199.5346588 magnetization 3.6071063
Broyden mixing:
rms(total) = 0.24408E-03 rms(broyden)= 0.24302E-03
rms(prec ) = 0.27589E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5394
18.4906 11.6435 5.1244 3.0773 2.3199 2.2355 2.2355 1.6284 1.6284 1.3618
0.9288 0.9288 0.7847 0.7847 0.7182 0.6485 0.6011 0.5652 0.3903 0.3736
0.3679 0.3393 0.3393 0.3441 0.1686 0.1683 0.1725 0.1778 0.1873 0.1978
0.1939 0.3173 0.3030 0.2932 0.2558 0.2533 0.2461 0.2461 0.2489 0.2876
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313067.03270930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.79862516
PAW double counting = 61231.17324518 -59607.12198465
entropy T*S EENTRO = 0.00338073
eigenvalues EBANDS = -2067.92302577
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75106130 eV
energy without entropy = -402.75444203 energy(sigma->0) = -402.75218821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17289
total energy-change (2. order) :-0.3467879E-04 (-0.7506507E-07)
number of electron 666.0000009 magnetization 6.9164566
augmentation part 199.5345839 magnetization 3.6067084
Broyden mixing:
rms(total) = 0.19518E-03 rms(broyden)= 0.19385E-03
rms(prec ) = 0.21804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5375
18.4953 11.6818 5.3054 3.3657 2.3259 2.2489 2.2489 1.7302 1.7302 1.2515
1.2515 0.7994 0.7994 0.8068 0.8068 0.6814 0.5967 0.5795 0.5316 0.3808
0.3667 0.3577 0.3368 0.3368 0.1683 0.1686 0.1725 0.1778 0.1867 0.1978
0.1937 0.3216 0.3118 0.3014 0.2962 0.2743 0.2556 0.2534 0.2486 0.2460
0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313067.16419642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.79862658
PAW double counting = 61231.14773383 -59607.09700436
entropy T*S EENTRO = 0.00337867
eigenvalues EBANDS = -2067.79104162
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75109598 eV
energy without entropy = -402.75447464 energy(sigma->0) = -402.75222220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16812
total energy-change (2. order) :-0.1361389E-04 (-0.6107543E-07)
number of electron 666.0000009 magnetization 6.9163033
augmentation part 199.5345847 magnetization 3.6068404
Broyden mixing:
rms(total) = 0.12785E-03 rms(broyden)= 0.12583E-03
rms(prec ) = 0.14188E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5520
18.5084 11.7207 5.6638 3.8489 2.3571 2.2332 2.2332 2.1325 1.7078 1.3600
1.3600 0.8818 0.8818 0.7930 0.7930 0.6946 0.6259 0.6259 0.5735 0.3996
0.3800 0.3395 0.3395 0.3648 0.3584 0.1683 0.1686 0.1725 0.1779 0.1876
0.1979 0.1942 0.3187 0.3100 0.3021 0.2945 0.2669 0.2556 0.2534 0.2487
0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313067.26332578
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.79874083
PAW double counting = 61231.11168394 -59607.06091464
entropy T*S EENTRO = 0.00337636
eigenvalues EBANDS = -2067.69207763
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75110959 eV
energy without entropy = -402.75448595 energy(sigma->0) = -402.75223504
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15935
total energy-change (2. order) :-0.3720168E-05 (-0.4596811E-07)
number of electron 666.0000009 magnetization 6.9163033
augmentation part 199.5345847 magnetization 3.6068404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 263058.74100279
-Hartree energ DENC = -313067.33924179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.79884510
PAW double counting = 61231.08919974 -59607.03854009
entropy T*S EENTRO = 0.00337480
eigenvalues EBANDS = -2067.61615841
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.75111331 eV
energy without entropy = -402.75448811 energy(sigma->0) = -402.75223824
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.2818 2 -73.2799 3 -73.2787 4 -73.2700 5 -73.2802
6 -73.2707 7 -73.2776 8 -73.2701 9 -73.2802 10 -73.2803
11 -73.2808 12 -73.2759 13 -73.2760 14 -73.2653 15 -73.2774
16 -73.2769 17 -73.7773 18 -73.7713 19 -73.7719 20 -73.7718
21 -73.7706 22 -73.7664 23 -73.7761 24 -73.7801 25 -73.7692
26 -73.7646 27 -73.7645 28 -73.7742 29 -73.7647 30 -73.7745
31 -73.7661 32 -73.7798 33 -73.7908 34 -73.7725 35 -73.7736
36 -73.7704 37 -73.7707 38 -73.7718 39 -73.7726 40 -73.7708
41 -73.7686 42 -73.7626 43 -73.7687 44 -73.7679 45 -73.7633
46 -73.7709 47 -73.7710 48 -73.7678 49 -73.4161 50 -73.2691
51 -73.2704 52 -73.2673 53 -73.2684 54 -73.2917 55 -73.2859
56 -73.2884 57 -73.2794 58 -73.2966 59 -73.2803 60 -73.2731
61 -73.2973 62 -73.2569 63 -73.2828 64 -73.2923 65 -39.7164
66 -39.6816 67 -76.2163 68 -76.1188 69 -76.1257 70 -94.2991
E-fermi : 0.3712 XC(G=0): -5.7386 alpha+bet : -5.9568
Fermi energy: 0.3712286316
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.8955 1.00000
2 -20.7201 1.00000
3 -20.4878 1.00000
4 -9.9237 1.00000
5 -9.2259 1.00000
6 -8.3721 1.00000
7 -7.8597 1.00000
8 -7.3911 1.00000
9 -7.3903 1.00000
10 -7.3894 1.00000
11 -7.3863 1.00000
12 -7.3855 1.00000
13 -7.3842 1.00000
14 -6.7577 1.00000
15 -6.7141 1.00000
16 -6.4765 1.00000
17 -6.4745 1.00000
18 -6.4732 1.00000
19 -6.3599 1.00000
20 -6.3260 1.00000
21 -6.3256 1.00000
22 -6.3243 1.00000
23 -6.3025 1.00000
24 -6.2995 1.00000
25 -6.2971 1.00000
26 -6.2966 1.00000
27 -6.2946 1.00000
28 -6.2925 1.00000
29 -6.0855 1.00000
30 -6.0785 1.00000
31 -5.8803 1.00000
32 -5.8783 1.00000
33 -5.8774 1.00000
34 -5.5670 1.00000
35 -5.5658 1.00000
36 -5.5645 1.00000
37 -5.5619 1.00000
38 -5.5616 1.00000
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48 -5.5474 1.00000
49 -5.4614 1.00000
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51 -5.4573 1.00000
52 -5.4111 1.00000
53 -5.4095 1.00000
54 -5.4036 1.00000
55 -5.4028 1.00000
56 -5.4000 1.00000
57 -5.3986 1.00000
58 -5.2120 1.00000
59 -5.2015 1.00000
60 -5.1993 1.00000
61 -5.1986 1.00000
62 -5.1954 1.00000
63 -5.1926 1.00000
64 -5.0794 1.00000
65 -5.0764 1.00000
66 -5.0749 1.00000
67 -5.0732 1.00000
68 -5.0713 1.00000
69 -5.0704 1.00000
70 -4.8622 1.00000
71 -4.7398 1.00000
72 -4.7357 1.00000
73 -4.7313 1.00000
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75 -4.7280 1.00000
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77 -4.6356 1.00000
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80 -4.5712 1.00000
81 -4.5702 1.00000
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84 -4.5644 1.00000
85 -4.5598 1.00000
86 -4.5240 1.00000
87 -4.5234 1.00000
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90 -4.5152 1.00000
91 -4.5124 1.00000
92 -4.1505 1.00000
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94 -4.1177 1.00000
95 -4.1149 1.00000
96 -4.1119 1.00000
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98 -4.0715 1.00000
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100 -4.0606 1.00000
101 -4.0601 1.00000
102 -4.0579 1.00000
103 -4.0568 1.00000
104 -4.0548 1.00000
105 -4.0540 1.00000
106 -4.0498 1.00000
107 -4.0484 1.00000
108 -4.0465 1.00000
109 -4.0419 1.00000
110 -3.9518 1.00000
111 -3.9275 1.00000
112 -3.9262 1.00000
113 -3.9247 1.00000
114 -3.9237 1.00000
115 -3.9214 1.00000
116 -3.7143 1.00000
117 -3.6416 1.00000
118 -3.6404 1.00000
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120 -3.6341 1.00000
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122 -3.6319 1.00000
123 -3.6290 1.00000
124 -3.6277 1.00000
125 -3.5660 1.00000
126 -3.5493 1.00000
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128 -3.5328 1.00000
129 -3.4998 1.00000
130 -3.4802 1.00000
131 -3.4759 1.00000
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133 -3.4709 1.00000
134 -3.4703 1.00000
135 -3.4266 1.00000
136 -3.4061 1.00000
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138 -3.3264 1.00000
139 -3.3247 1.00000
140 -3.3239 1.00000
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214 -2.1006 1.00000
215 -1.9429 1.00000
216 -1.9372 1.00000
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219 -1.9322 1.00000
220 -1.9288 1.00000
221 -1.8703 1.00000
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225 -1.8658 1.00000
226 -1.8648 1.00000
227 -1.8184 1.00000
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229 -1.8150 1.00000
230 -1.7557 1.00000
231 -1.7548 1.00000
232 -1.7361 1.00000
233 -1.6749 1.00000
234 -1.6736 1.00000
235 -1.6684 1.00000
236 -1.6681 1.00000
237 -1.6666 1.00000
238 -1.6568 1.00000
239 -1.5901 1.00000
240 -1.5851 1.00000
241 -1.5828 1.00000
242 -1.5809 1.00000
243 -1.5806 1.00000
244 -1.5029 1.00000
245 -1.2949 1.00000
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248 -1.2740 1.00000
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250 -1.2726 1.00000
251 -1.2380 1.00000
252 -1.2249 1.00000
253 -1.2127 1.00000
254 -1.2059 1.00000
255 -1.1999 1.00000
256 -1.1973 1.00000
257 -1.1963 1.00000
258 -1.1956 1.00000
259 -1.1704 1.00000
260 -1.1678 1.00000
261 -1.1667 1.00000
262 -1.1662 1.00000
263 -1.1633 1.00000
264 -1.1598 1.00000
265 -1.0012 1.00000
266 -0.9912 1.00000
267 -0.9895 1.00000
268 -0.9835 1.00000
269 -0.9732 1.00000
270 -0.9723 1.00000
271 -0.9408 1.00000
272 -0.9360 1.00000
273 -0.9304 1.00000
274 -0.9298 1.00000
275 -0.9264 1.00000
276 -0.9027 1.00000
277 -0.8822 1.00000
278 -0.8778 1.00000
279 -0.8764 1.00000
280 -0.8746 1.00000
281 -0.8740 1.00000
282 -0.8439 1.00000
283 -0.8372 1.00000
284 -0.7552 1.00000
285 -0.7121 1.00000
286 -0.7112 1.00000
287 -0.7072 1.00000
288 -0.7008 1.00000
289 -0.7007 1.00000
290 -0.6995 1.00000
291 -0.6101 1.00000
292 -0.6080 1.00000
293 -0.6020 1.00000
294 -0.4171 1.00000
295 -0.4111 1.00000
296 -0.3934 1.00000
297 -0.2087 1.00000
298 -0.2074 1.00000
299 -0.1943 1.00000
300 -0.1914 1.00000
301 -0.1895 1.00000
302 -0.1879 1.00000
303 -0.1326 1.00000
304 -0.1315 1.00000
305 -0.0834 1.00000
306 0.0009 1.00000
307 0.0077 1.00000
308 0.0099 1.00000
309 0.0150 1.00000
310 0.0155 1.00000
311 0.0716 1.00000
312 0.1314 1.00000
313 0.1329 1.00000
314 0.1626 1.00000
315 0.2121 1.00003
316 0.2137 1.00004
317 0.2174 1.00006
318 0.3117 1.03527
319 0.3199 1.02774
320 0.3660 0.58866
321 0.3682 0.55134
322 0.3791 0.36909
323 0.3817 0.32775
324 0.3836 0.29752
325 0.3848 0.27894
326 0.3897 0.20922
327 0.3907 0.19603
328 0.3910 0.19216
329 0.3923 0.17629
330 0.3955 0.13772
331 0.4076 0.03121
332 0.4449 -0.02882
333 0.4459 -0.02790
334 0.4480 -0.02604
335 0.6006 -0.00000
336 0.6041 -0.00000
337 0.6146 -0.00000
338 0.6193 -0.00000
339 0.6200 -0.00000
340 0.6233 -0.00000
341 0.6239 -0.00000
342 0.6254 -0.00000
343 0.6384 -0.00000
344 0.6396 -0.00000
345 0.6422 -0.00000
346 0.6434 -0.00000
347 0.6448 -0.00000
348 0.6484 -0.00000
349 0.7418 -0.00000
350 0.9308 -0.00000
351 0.9318 -0.00000
352 0.9371 -0.00000
353 0.9569 -0.00000
354 0.9577 -0.00000
355 0.9604 -0.00000
356 0.9922 -0.00000
357 1.3112 -0.00000
358 1.3193 -0.00000
359 1.3358 -0.00000
360 1.4137 -0.00000
361 2.4204 0.00000
362 2.4214 0.00000
363 2.4233 0.00000
364 2.4244 0.00000
365 2.4250 0.00000
366 2.4256 0.00000
367 2.6886 0.00000
368 2.6944 0.00000
369 2.7339 0.00000
370 2.7413 0.00000
371 2.7465 0.00000
372 2.7689 0.00000
373 2.7735 0.00000
374 2.7755 0.00000
375 2.8398 0.00000
376 2.9548 0.00000
377 2.9572 0.00000
378 2.9626 0.00000
379 2.9645 0.00000
380 2.9672 0.00000
381 2.9781 0.00000
382 3.1063 0.00000
383 3.1098 0.00000
384 3.1222 0.00000
385 3.4395 0.00000
386 3.4439 0.00000
387 3.4468 0.00000
388 4.0516 0.00000
389 4.0694 0.00000
390 4.0739 0.00000
391 4.0770 0.00000
392 4.0848 0.00000
393 4.1336 0.00000
394 4.7771 0.00000
395 4.9687 0.00000
396 5.0505 0.00000
397 5.0727 0.00000
398 5.0793 0.00000
399 5.1211 0.00000
400 5.2666 0.00000
401 5.6579 0.00000
402 5.7555 0.00000
403 5.8696 0.00000
404 5.9277 0.00000
405 5.9310 0.00000
406 5.9499 0.00000
407 5.9557 0.00000
408 6.0211 0.00000
409 6.0800 0.00000
410 6.1585 0.00000
411 6.3164 0.00000
412 6.3637 0.00000
413 6.4067 0.00000
414 6.4529 0.00000
415 6.4809 0.00000
416 6.5389 0.00000
417 6.5653 0.00000
418 6.7513 0.00000
419 6.9037 0.00000
420 6.9452 0.00000
421 6.9741 0.00000
422 6.9790 0.00000
423 7.0121 0.00000
424 7.0250 0.00000
425 7.0512 0.00000
426 7.1076 0.00000
427 7.1793 0.00000
428 7.3454 0.00000
429 7.3618 0.00000
430 7.4566 0.00000
431 7.5036 0.00000
432 7.6286 0.00000
433 7.7095 0.00000
434 7.7375 0.00000
435 7.7414 0.00000
436 7.7489 0.00000
437 7.7539 0.00000
438 7.7545 0.00000
439 7.7834 0.00000
440 7.8621 0.00000
441 7.8759 0.00000
442 7.9211 0.00000
443 7.9538 0.00000
444 7.9639 0.00000
445 8.0348 0.00000
446 8.1073 0.00000
447 8.1685 0.00000
448 8.1991 0.00000
k-point 2 : 0.1429 0.0000 0.0000
band No. band energies occupation
1 -22.8956 1.00000
2 -20.7202 1.00000
3 -20.4879 1.00000
4 -9.9238 1.00000
5 -9.1806 1.00000
6 -8.3724 1.00000
7 -7.8147 1.00000
8 -7.7860 1.00000
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10 -7.5544 1.00000
11 -7.1698 1.00000
12 -7.1680 1.00000
13 -7.0274 1.00000
14 -6.7115 1.00000
15 -6.6711 1.00000
16 -6.5567 1.00000
17 -6.4742 1.00000
18 -6.4442 1.00000
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27 -6.1723 1.00000
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29 -6.0856 1.00000
30 -6.0786 1.00000
31 -5.8578 1.00000
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35 -5.7173 1.00000
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spin component 2
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332 0.3157 1.03309
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335 0.3275 1.00681
336 0.3332 0.97918
337 0.3421 0.91221
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k-point 25 : -0.2857 0.2857 0.0000
band No. band energies occupation
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305 -0.1287 1.00000
306 -0.1182 1.00000
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309 0.0292 1.00000
310 0.0889 1.00000
311 0.0929 1.00000
312 0.0934 1.00000
313 0.1014 1.00000
314 0.1185 1.00000
315 0.1214 1.00000
316 0.1458 1.00000
317 0.1510 1.00000
318 0.1651 1.00000
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320 0.1693 1.00000
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323 0.1986 1.00001
324 0.2248 1.00014
325 0.2361 1.00045
326 0.2527 1.00202
327 0.2667 1.00589
328 0.2773 1.01157
329 0.2881 1.02020
330 0.2941 1.02576
331 0.3120 1.03520
332 0.3174 1.03135
333 0.3210 1.02565
334 0.3220 1.02347
335 0.3283 1.00364
336 0.3356 0.96393
337 0.3450 0.88306
338 0.3609 0.67119
339 0.3903 0.20177
340 0.4840 -0.00321
341 0.4899 -0.00200
342 0.5459 -0.00000
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380 3.6047 0.00000
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383 3.9804 0.00000
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405 5.8219 0.00000
406 6.0036 0.00000
407 6.0339 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.479 0.000 -0.000 -0.012 0.000 -6.582 0.000 -0.000
0.000 -6.367 -0.000 0.000 -0.012 0.000 -6.473 -0.000
-0.000 -0.000 -6.356 -0.000 -0.000 -0.000 -0.000 -6.463
-0.012 0.000 -0.000 -6.367 0.000 -0.012 0.000 -0.000
0.000 -0.012 -0.000 0.000 -6.479 0.000 -0.012 -0.000
-6.582 0.000 -0.000 -0.012 0.000 -6.669 0.000 -0.000
0.000 -6.473 -0.000 0.000 -0.012 0.000 -6.563 -0.000
-0.000 -0.000 -6.463 -0.000 -0.000 -0.000 -0.000 -6.553
-0.012 0.000 -0.000 -6.473 0.000 -0.012 0.000 -0.000
0.000 -0.012 -0.000 0.000 -6.582 0.000 -0.012 -0.000
-0.000 -0.000 -0.035 -0.000 -0.000 -0.000 -0.000 -0.034
-0.000 -0.000 -0.052 -0.000 -0.000 -0.000 -0.000 -0.051
0.000 -0.002 -0.000 0.000 0.000 0.000 -0.001 -0.000
0.000 0.000 -0.006 0.000 0.000 0.000 0.000 -0.005
0.000 0.000 -0.000 -0.002 0.000 0.000 0.000 -0.000
0.000 -0.000 -0.000 0.000 0.001 0.000 0.000 -0.000
0.000 0.000 -0.005 0.000 0.000 0.000 0.000 -0.005
0.001 0.000 -0.000 -0.000 0.000 0.001 0.000 -0.000
pseudopotential strength for first ion, spin component: 2
-6.458 -0.000 0.000 -0.010 -0.000 -6.562 -0.000 0.000
-0.000 -6.339 0.000 0.000 -0.010 -0.000 -6.446 0.000
0.000 0.000 -6.334 0.000 0.000 0.000 0.000 -6.441
-0.010 0.000 0.000 -6.339 -0.000 -0.010 0.000 0.000
-0.000 -0.010 0.000 -0.000 -6.458 -0.000 -0.010 0.000
-6.562 -0.000 0.000 -0.010 -0.000 -6.649 -0.000 0.000
-0.000 -6.446 0.000 0.000 -0.010 -0.000 -6.537 0.000
0.000 0.000 -6.441 0.000 0.000 0.000 0.000 -6.532
-0.010 0.000 0.000 -6.446 -0.000 -0.010 0.000 0.000
-0.000 -0.010 0.000 -0.000 -6.562 -0.000 -0.010 0.000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.28898
E6 (eV) : -19.6509
E8 (eV) : -17.6380
% E8 : 47.30
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1484.88023 1484.88023 1484.88023
Ewald 298303.50777298760.97585************ 193.25377 -16.58735 56.80629
Hartree309033.31690309283.36749************ 116.35653 -26.46729 31.59662
E(xc) -2954.57159 -2953.81291 -2974.24445 0.28588 0.06647 0.11075
Local ************************627033.26976 -301.04959 46.29336 -91.22036
n-local 335.58790 335.76202 272.61999 -0.01687 0.33535 0.11763
augment 3330.10793 3329.71652 3443.96254 -0.21719 -0.62673 -0.13863
Kinetic 9723.27983 9688.32793 10020.53080 -8.68527 -2.96284 2.20208
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.26513 -39.26848 -26.00157 -0.00214 0.01061 -0.00381
-------------------------------------------------------------------------------------
Total -64.65223 -64.35296 -0.11478 -0.07488 0.06158 -0.52943
in kB -37.35042 -37.17752 -0.06631 -0.04326 0.03558 -0.30586
external pressure = -24.86 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2773.31
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 26.052401000 0.000000000 0.000000000 0.038384178
length of vectors
11.086900000 11.086900001 26.052401000 0.104149991 0.104149991 0.038384178
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.588E+02 0.787E+01 -.168E+04 -.102E+03 -.217E+02 0.169E+04 0.426E+02 0.138E+02 -.145E+02 -.128E-03 0.597E-04 0.366E-03
0.189E+03 0.200E+03 -.892E+03 -.228E+03 -.232E+03 0.885E+03 0.387E+02 0.315E+02 0.736E+01 -.266E-03 -.218E-03 0.976E-04
-.676E+01 -.270E+03 -.892E+03 0.197E+01 0.321E+03 0.891E+03 0.478E+01 -.500E+02 0.151E+01 -.603E-04 0.271E-03 0.967E-04
-.221E+03 0.998E+02 -.923E+03 0.228E+03 -.103E+03 0.925E+03 -.638E+01 0.279E+01 -.126E+01 0.524E-04 -.769E-04 0.111E-03
-----------------------------------------------------------------------------------------------
-.711E+02 0.472E+01 0.458E+01 0.597E-12 -.284E-13 -.455E-11 0.711E+02 -.472E+01 -.465E+01 -.411E-03 0.490E-04 0.695E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07510 6.38507 0.01340 0.000355 0.001629 -0.019639
9.68880 8.78581 0.01192 -0.000790 0.003183 -0.027563
8.30322 6.38537 0.01382 -0.000903 -0.002645 -0.008887
6.91802 8.78578 0.01197 0.002037 -0.001412 -0.021058
12.46153 3.98397 0.01212 0.001528 -0.000213 -0.025352
11.07592 1.58409 0.01236 -0.000565 0.003002 -0.019981
9.68943 3.98429 0.01364 -0.003487 0.002613 -0.011115
2.76015 1.58469 0.01157 0.008458 0.006211 -0.020625
15.23310 8.78548 0.01283 0.001271 0.001739 -0.020126
13.84691 6.38486 0.01304 -0.000343 0.001068 -0.021067
12.46098 8.78544 0.01314 -0.000213 0.001131 -0.020781
5.53231 6.38565 0.01379 0.002237 -0.002231 -0.008688
8.30412 1.58423 0.01352 -0.002279 0.003092 -0.010873
6.91776 3.98468 0.01375 0.000606 0.001328 -0.004121
5.53107 1.58452 0.01414 0.001796 0.006360 -0.006127
4.14567 3.98369 0.01394 0.005591 -0.000172 -0.005763
12.46047 7.18434 2.31095 -0.000175 -0.002272 -0.049391
11.07528 4.78502 2.30826 -0.000510 -0.004365 -0.051337
9.68992 7.18433 2.30899 -0.003104 0.001519 -0.051472
13.84718 4.78515 2.30884 0.001201 -0.004507 -0.050226
11.07573 9.58439 2.30848 -0.002301 -0.001153 -0.050380
4.15242 2.38725 2.31521 0.005866 0.001843 -0.034808
8.30361 9.58657 2.30730 0.006145 -0.000161 -0.054335
12.46229 2.38303 2.30830 0.008786 0.001188 -0.056631
8.30135 4.78298 2.31576 0.005257 0.002319 -0.041304
6.91775 7.17900 2.31218 0.000384 -0.001634 -0.045473
5.53403 4.78218 2.31538 -0.001404 0.001783 -0.036817
15.23181 7.18300 2.30894 0.001164 -0.002390 -0.050729
9.68502 2.38598 2.31075 0.003753 -0.004947 -0.053154
13.84514 9.58462 2.30927 0.000601 -0.002080 -0.051227
6.91717 2.38626 2.31570 0.000915 -0.007190 -0.041973
16.61946 9.58454 2.30793 -0.002006 -0.006499 -0.052339
5.53990 3.18559 4.58091 0.004036 0.002557 0.072758
4.14355 5.58172 4.56045 -0.003533 0.000861 0.053413
2.75916 3.17844 4.55594 0.001977 0.003301 0.048229
12.45913 5.57928 4.55999 -0.001339 -0.001651 0.041171
6.91670 0.77825 4.56098 -0.002603 -0.004991 0.050745
11.07254 7.98136 4.56025 0.000223 -0.000294 0.040869
4.14347 0.78076 4.55636 0.002161 -0.001832 0.045357
13.84709 7.98174 4.55963 -0.000180 -0.000224 0.041561
9.68819 5.58149 4.56153 0.006330 0.005576 0.044527
8.29923 3.18191 4.57248 0.002592 -0.002169 0.057036
6.91751 5.57483 4.57622 0.000450 -0.000977 0.064996
11.07394 3.17751 4.55411 0.008901 -0.003773 0.028317
8.29981 7.98133 4.55526 0.000383 0.002638 0.036782
1.37245 0.77937 4.56298 0.000845 -0.002432 0.030568
5.53227 7.98186 4.55585 -0.002911 -0.003452 0.044303
9.69021 0.78103 4.55552 0.001536 -0.003876 0.038507
6.90414 3.96832 6.90065 -0.010218 -0.006702 0.004560
5.52234 1.56021 6.85509 0.002922 0.001961 0.041054
4.12704 3.97661 6.85406 0.003457 0.002936 0.045976
8.30516 1.56300 6.85453 0.000854 0.000981 0.018980
5.52252 6.38494 6.85336 0.002866 -0.008520 0.036918
15.23117 8.77761 6.85650 -0.000207 -0.000991 0.020832
13.84066 6.37820 6.85784 0.006955 -0.002126 0.022187
12.45830 8.77204 6.85851 -0.002652 0.007616 0.021705
2.75521 1.57358 6.85844 0.004283 0.002571 0.019108
12.45704 3.97436 6.85680 0.004513 -0.000802 0.021603
11.07276 1.57466 6.86011 -0.001377 0.000374 0.018631
9.70360 3.97761 6.85021 0.001550 0.001468 0.018865
9.68438 8.77423 6.85686 -0.001330 0.004212 0.020485
8.30878 6.38571 6.86121 0.003621 0.000400 0.003237
6.91586 8.77637 6.85878 -0.002410 -0.005666 0.019390
11.07341 6.37665 6.85979 -0.003782 0.001389 0.024271
8.17115 3.49582 9.23719 0.077636 -0.042218 -0.011175
7.69839 4.96620 9.25638 0.044136 0.092785 0.079214
7.37575 4.04936 9.38408 -0.172256 -0.044059 -0.091863
6.85020 2.45810 12.94410 -0.012767 -0.005436 0.008638
7.80547 4.76016 13.10601 -0.006633 0.042933 -0.002832
7.98777 3.32577 13.15843 0.002098 -0.028505 -0.055557
-----------------------------------------------------------------------------------
total drift: -0.000107 -0.000310 0.000433
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -440.0400937556 eV
energy without entropy= -440.0434685544 energy(sigma->0) = -440.04121869
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 21.2 %
volume of typ 2: 0.3 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.213 7.203 7.792
2 0.375 0.213 7.203 7.791
3 0.375 0.213 7.203 7.791
4 0.375 0.213 7.204 7.792
5 0.375 0.213 7.203 7.791
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.203 7.791
8 0.375 0.213 7.204 7.792
9 0.375 0.213 7.203 7.792
10 0.375 0.213 7.203 7.792
11 0.375 0.213 7.203 7.792
12 0.375 0.213 7.203 7.791
13 0.375 0.213 7.203 7.791
14 0.376 0.212 7.204 7.792
15 0.375 0.213 7.203 7.791
16 0.375 0.213 7.203 7.791
17 0.366 0.273 7.200 7.839
18 0.366 0.273 7.200 7.839
19 0.366 0.273 7.200 7.839
20 0.366 0.273 7.200 7.839
21 0.366 0.273 7.200 7.839
22 0.365 0.273 7.201 7.839
23 0.365 0.273 7.199 7.837
24 0.366 0.273 7.199 7.837
25 0.365 0.273 7.200 7.838
26 0.365 0.273 7.201 7.839
27 0.365 0.273 7.201 7.838
28 0.366 0.273 7.200 7.839
29 0.365 0.273 7.201 7.839
30 0.366 0.273 7.200 7.839
31 0.365 0.273 7.200 7.838
32 0.366 0.273 7.199 7.837
33 0.366 0.274 7.196 7.835
34 0.366 0.273 7.200 7.839
35 0.366 0.273 7.200 7.839
36 0.365 0.273 7.200 7.838
37 0.366 0.273 7.201 7.839
38 0.365 0.273 7.200 7.838
39 0.366 0.273 7.200 7.839
40 0.365 0.273 7.200 7.839
41 0.366 0.273 7.201 7.840
42 0.365 0.273 7.200 7.838
43 0.365 0.273 7.199 7.837
44 0.366 0.273 7.201 7.840
45 0.366 0.273 7.202 7.840
46 0.366 0.273 7.200 7.839
47 0.366 0.273 7.200 7.839
48 0.366 0.273 7.201 7.840
49 0.357 0.220 7.193 7.770
50 0.375 0.212 7.207 7.794
51 0.375 0.212 7.206 7.794
52 0.376 0.214 7.209 7.799
53 0.375 0.213 7.207 7.795
54 0.376 0.214 7.202 7.793
55 0.376 0.214 7.203 7.793
56 0.376 0.214 7.203 7.793
57 0.376 0.214 7.204 7.793
58 0.376 0.215 7.202 7.793
59 0.376 0.214 7.203 7.793
60 0.377 0.216 7.211 7.804
61 0.376 0.215 7.201 7.793
62 0.377 0.215 7.211 7.802
63 0.376 0.214 7.203 7.793
64 0.376 0.215 7.202 7.793
65 1.171 0.633 0.350 2.154
66 1.169 0.632 0.350 2.151
67 0.149 0.635 0.000 0.784
68 0.155 0.622 0.000 0.777
69 0.155 0.622 0.000 0.778
70 0.520 0.700 0.112 1.332
--------------------------------------------------
tot 27.02 19.42 461.73 508.17
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.001 0.087 0.086
2 0.000 -0.001 0.083 0.082
3 0.000 -0.001 0.082 0.082
4 0.000 -0.001 0.084 0.083
5 0.000 -0.001 0.083 0.082
6 0.000 -0.001 0.084 0.084
7 0.000 -0.001 0.083 0.082
8 0.000 -0.001 0.082 0.082
9 0.000 -0.001 0.082 0.082
10 0.000 -0.001 0.085 0.085
11 0.000 -0.001 0.086 0.085
12 0.000 -0.001 0.080 0.080
13 0.000 -0.001 0.082 0.081
14 0.000 -0.001 0.073 0.072
15 0.000 -0.001 0.080 0.079
16 0.000 -0.001 0.079 0.079
17 0.000 -0.001 0.141 0.140
18 -0.000 -0.001 0.139 0.138
19 -0.000 -0.001 0.137 0.136
20 -0.000 -0.001 0.135 0.134
21 -0.000 -0.001 0.136 0.135
22 -0.000 -0.001 0.131 0.130
23 -0.000 -0.001 0.135 0.134
24 -0.000 -0.001 0.134 0.133
25 -0.000 -0.001 0.132 0.131
26 -0.000 -0.001 0.134 0.133
27 -0.000 -0.001 0.129 0.128
28 -0.000 -0.001 0.138 0.137
29 -0.000 -0.001 0.137 0.136
30 -0.000 -0.001 0.139 0.138
31 -0.000 -0.001 0.130 0.129
32 -0.000 -0.001 0.133 0.132
33 -0.000 -0.001 0.126 0.125
34 -0.000 -0.001 0.134 0.133
35 -0.000 -0.001 0.136 0.135
36 -0.000 -0.001 0.138 0.137
37 -0.000 -0.001 0.135 0.134
38 -0.000 -0.001 0.138 0.137
39 -0.000 -0.001 0.136 0.135
40 -0.000 -0.001 0.140 0.139
41 -0.000 -0.001 0.136 0.135
42 -0.000 -0.001 0.127 0.126
43 -0.000 -0.001 0.127 0.126
44 -0.000 -0.001 0.137 0.136
45 -0.000 -0.001 0.136 0.135
46 -0.000 -0.001 0.128 0.126
47 -0.000 -0.001 0.136 0.135
48 -0.000 -0.001 0.137 0.136
49 0.000 -0.001 0.079 0.078
50 0.000 -0.001 0.083 0.082
51 0.000 -0.001 0.083 0.082
52 0.000 -0.001 0.078 0.077
53 0.000 -0.001 0.080 0.080
54 0.000 -0.001 0.080 0.079
55 0.000 -0.001 0.083 0.082
56 0.000 -0.001 0.082 0.082
57 0.000 -0.001 0.080 0.080
58 0.000 -0.001 0.080 0.080
59 0.000 -0.001 0.081 0.080
60 0.000 -0.001 0.077 0.076
61 0.000 -0.001 0.080 0.080
62 0.000 -0.001 0.077 0.076
63 0.000 -0.001 0.081 0.080
64 0.000 -0.001 0.083 0.082
65 -0.000 0.000 0.000 0.000
66 -0.000 0.000 0.000 0.000
67 0.000 0.001 0.000 0.001
68 0.000 0.000 0.000 0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 0.000 0.000
--------------------------------------------------
tot 0.01 -0.06 6.91 6.86
total amount of memory used by VASP MPI-rank0 418536. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 196172. kBytes
fftplans : 17950. kBytes
grid : 28703. kBytes
one-center: 559. kBytes
wavefun : 145152. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 45010.840
User time (sec): 40658.131
System time (sec): 4352.709
Elapsed time (sec): 45016.356
Maximum memory used (kb): 532920.
Average memory used (kb): N/A
Minor page faults: 1055032
Major page faults: 8
Voluntary context switches: 6039