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 2022.09.08 02:35:52
running on 128 total cores
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
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
NCORE = 16
NPAR = 8
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.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE S 06Sep2000
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE 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 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
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
-----------------------------------------------------------------------------
| |
| ----> 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 S 06Sep2000 :
energy of atom 2 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 4 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (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 0.667 0.667 0.002- 2 2.77 3 2.77 5 2.77 7 2.77 11 2.77 10 2.77 19 2.79 18 2.79
17 2.79
2 0.417 0.917 0.002- 15 2.77 11 2.77 1 2.77 4 2.77 3 2.77 8 2.77 23 2.79 19 2.79
21 2.79
3 0.417 0.667 0.002- 12 2.77 14 2.77 1 2.77 2 2.77 7 2.77 4 2.77 26 2.79 19 2.79
25 2.79
4 0.167 0.917 0.002- 8 2.77 6 2.77 2 2.77 3 2.77 9 2.77 12 2.77 23 2.79 32 2.79
26 2.79
5 0.917 0.417 0.002- 16 2.77 10 2.77 6 2.77 8 2.77 1 2.77 7 2.77 18 2.79 24 2.79
20 2.79
6 0.917 0.167 0.002- 8 2.77 4 2.77 5 2.77 9 2.77 7 2.77 13 2.77 32 2.79 24 2.79
29 2.79
7 0.667 0.417 0.002- 13 2.77 14 2.77 1 2.77 5 2.77 3 2.77 6 2.77 18 2.79 29 2.79
25 2.79
8 0.167 0.167 0.002- 6 2.77 4 2.77 5 2.77 2 2.77 16 2.77 15 2.77 23 2.79 24 2.79
22 2.79
9 0.917 0.917 0.002- 10 2.77 11 2.77 12 2.77 13 2.77 4 2.77 6 2.77 28 2.79 30 2.79
32 2.79
10 0.917 0.667 0.002- 5 2.77 9 2.77 16 2.77 1 2.77 11 2.77 12 2.77 20 2.79 28 2.79
17 2.79
11 0.667 0.917 0.002- 2 2.77 9 2.77 15 2.77 1 2.77 10 2.77 13 2.77 21 2.79 30 2.79
17 2.79
12 0.167 0.667 0.002- 3 2.77 14 2.77 9 2.77 10 2.77 4 2.77 16 2.77 28 2.79 26 2.79
27 2.79
13 0.667 0.167 0.002- 7 2.77 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 30 2.79 29 2.79
31 2.79
14 0.417 0.417 0.002- 7 2.77 13 2.77 3 2.77 12 2.77 15 2.77 16 2.77 27 2.79 31 2.79
25 2.79
15 0.417 0.167 0.002- 16 2.77 2 2.77 11 2.77 8 2.77 14 2.77 13 2.77 22 2.79 21 2.79
31 2.79
16 0.167 0.417 0.002- 15 2.77 5 2.77 10 2.77 8 2.77 14 2.77 12 2.77 22 2.79 20 2.79
27 2.79
17 0.750 0.751 0.081- 38 2.76 36 2.76 40 2.76 19 2.77 18 2.77 20 2.77 21 2.77 28 2.77
30 2.77 10 2.79 11 2.79 1 2.79
18 0.750 0.501 0.081- 44 2.76 41 2.76 36 2.76 19 2.77 17 2.77 20 2.77 29 2.77 24 2.77
25 2.77 1 2.79 5 2.79 7 2.79
19 0.500 0.751 0.081- 45 2.76 41 2.76 38 2.76 18 2.77 17 2.77 26 2.77 21 2.77 23 2.77
25 2.77 1 2.79 2 2.79 3 2.79
20 0.000 0.501 0.081- 35 2.76 36 2.76 34 2.76 28 2.77 17 2.77 18 2.77 22 2.77 24 2.77
27 2.77 10 2.79 16 2.79 5 2.79
21 0.500 0.001 0.081- 39 2.76 38 2.76 37 2.76 30 2.77 17 2.77 22 2.77 19 2.77 23 2.77
31 2.77 11 2.79 15 2.79 2 2.79
22 0.250 0.251 0.081- 35 2.76 39 2.76 33 2.77 27 2.77 31 2.77 21 2.77 20 2.77 23 2.77
24 2.77 15 2.79 16 2.79 8 2.79
23 0.250 0.001 0.081- 45 2.76 39 2.76 46 2.76 32 2.77 24 2.77 21 2.77 19 2.77 22 2.77
26 2.77 8 2.79 4 2.79 2 2.79
24 0.000 0.251 0.081- 44 2.76 35 2.76 46 2.76 32 2.77 23 2.77 18 2.77 20 2.77 29 2.77
22 2.77 6 2.79 8 2.79 5 2.79
25 0.500 0.501 0.081- 41 2.76 43 2.76 42 2.76 29 2.77 31 2.77 26 2.77 27 2.77 18 2.77
19 2.77 14 2.79 7 2.79 3 2.79
26 0.250 0.751 0.081- 47 2.76 45 2.76 43 2.77 25 2.77 27 2.77 19 2.77 28 2.77 23 2.77
32 2.77 3 2.79 12 2.79 4 2.79
27 0.250 0.501 0.081- 34 2.76 33 2.76 43 2.77 31 2.77 22 2.77 26 2.77 25 2.77 20 2.77
28 2.77 14 2.79 12 2.79 16 2.79
28 0.000 0.751 0.081- 34 2.76 40 2.76 47 2.76 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
27 2.77 12 2.79 10 2.79 9 2.79
29 0.750 0.251 0.081- 48 2.76 44 2.76 42 2.77 25 2.77 31 2.77 18 2.77 30 2.77 24 2.77
32 2.77 7 2.79 13 2.79 6 2.79
30 0.750 0.001 0.081- 37 2.76 40 2.76 48 2.76 21 2.77 17 2.77 29 2.77 28 2.77 32 2.77
31 2.77 13 2.79 11 2.79 9 2.79
31 0.500 0.251 0.081- 37 2.76 33 2.76 42 2.77 29 2.77 25 2.77 27 2.77 22 2.77 30 2.77
21 2.77 14 2.79 13 2.79 15 2.79
32 0.000 0.001 0.081- 47 2.76 48 2.76 46 2.76 24 2.77 23 2.77 30 2.77 28 2.77 29 2.77
26 2.77 6 2.79 4 2.79 9 2.79
33 0.334 0.334 0.158- 31 2.76 27 2.76 22 2.77 42 2.77 43 2.77 37 2.77 34 2.77 39 2.77
35 2.77 51 2.80 50 2.80 49 2.81
34 0.084 0.584 0.158- 27 2.76 28 2.76 20 2.76 40 2.77 36 2.77 47 2.77 33 2.77 43 2.77
35 2.77 51 2.80 55 2.80 53 2.80
35 0.084 0.334 0.158- 22 2.76 20 2.76 24 2.76 39 2.77 46 2.77 36 2.77 44 2.77 34 2.77
33 2.77 51 2.80 57 2.80 58 2.80
36 0.834 0.584 0.158- 20 2.76 17 2.76 18 2.76 41 2.77 34 2.77 38 2.77 44 2.77 35 2.77
40 2.77 58 2.80 64 2.80 55 2.80
37 0.584 0.084 0.158- 30 2.76 31 2.76 21 2.76 40 2.77 48 2.77 33 2.77 38 2.77 42 2.77
39 2.77 50 2.80 56 2.80 52 2.80
38 0.584 0.834 0.158- 17 2.76 21 2.76 19 2.76 41 2.77 45 2.77 36 2.77 39 2.77 37 2.77
40 2.77 61 2.80 64 2.80 56 2.80
39 0.334 0.084 0.158- 22 2.76 21 2.76 23 2.76 35 2.77 46 2.77 38 2.77 45 2.77 37 2.77
33 2.77 50 2.80 57 2.80 61 2.80
40 0.834 0.834 0.158- 28 2.76 30 2.76 17 2.76 37 2.77 34 2.77 47 2.77 48 2.77 38 2.77
36 2.77 56 2.80 55 2.80 54 2.80
41 0.584 0.584 0.158- 18 2.76 19 2.76 25 2.76 42 2.77 43 2.77 36 2.77 44 2.77 38 2.77
45 2.77 62 2.80 60 2.80 64 2.80
42 0.583 0.334 0.158- 25 2.76 31 2.77 29 2.77 43 2.77 33 2.77 41 2.77 37 2.77 44 2.77
48 2.77 52 2.80 60 2.80 49 2.81
43 0.334 0.584 0.158- 25 2.76 27 2.77 26 2.77 42 2.77 33 2.77 41 2.77 34 2.77 45 2.77
47 2.77 53 2.80 62 2.80 49 2.81
44 0.833 0.334 0.158- 24 2.76 18 2.76 29 2.76 48 2.77 41 2.77 46 2.77 36 2.77 35 2.77
42 2.77 59 2.80 60 2.80 58 2.80
45 0.334 0.834 0.158- 19 2.76 23 2.76 26 2.76 47 2.77 41 2.77 38 2.77 46 2.77 39 2.77
43 2.77 63 2.80 62 2.80 61 2.80
46 0.084 0.084 0.158- 23 2.76 24 2.76 32 2.76 47 2.77 48 2.77 35 2.77 39 2.77 44 2.77
45 2.77 59 2.80 63 2.80 57 2.80
47 0.084 0.834 0.158- 26 2.76 32 2.76 28 2.76 45 2.77 46 2.77 40 2.77 34 2.77 48 2.77
43 2.77 53 2.80 54 2.80 63 2.80
48 0.834 0.084 0.158- 29 2.76 32 2.76 30 2.76 44 2.77 46 2.77 37 2.77 40 2.77 47 2.77
42 2.77 52 2.80 54 2.80 59 2.80
49 0.417 0.418 0.238- 62 2.77 53 2.77 60 2.77 52 2.77 51 2.78 50 2.78 42 2.81 43 2.81
33 2.81
50 0.417 0.167 0.237- 61 2.77 56 2.77 57 2.77 52 2.77 51 2.77 49 2.78 33 2.80 37 2.80
39 2.80
51 0.167 0.418 0.237- 58 2.77 57 2.77 55 2.77 53 2.77 50 2.77 49 2.78 33 2.80 34 2.80
35 2.80
52 0.667 0.167 0.237- 54 2.77 59 2.77 56 2.77 50 2.77 49 2.77 60 2.77 42 2.80 48 2.80
37 2.80
53 0.167 0.668 0.237- 54 2.77 63 2.77 55 2.77 49 2.77 51 2.77 62 2.78 43 2.80 47 2.80
34 2.80
54 0.917 0.918 0.237- 53 2.77 52 2.77 59 2.77 63 2.77 55 2.77 56 2.77 47 2.80 48 2.80
40 2.80
55 0.917 0.668 0.237- 56 2.77 64 2.77 51 2.77 53 2.77 54 2.77 58 2.77 40 2.80 34 2.80
36 2.80
56 0.667 0.917 0.237- 55 2.77 64 2.77 50 2.77 52 2.77 61 2.77 54 2.77 40 2.80 37 2.80
38 2.80
57 0.167 0.167 0.237- 63 2.77 51 2.77 59 2.77 50 2.77 58 2.77 61 2.77 39 2.80 46 2.80
35 2.80
58 0.917 0.417 0.237- 60 2.77 51 2.77 59 2.77 64 2.77 57 2.77 55 2.77 36 2.80 35 2.80
44 2.80
59 0.917 0.168 0.237- 60 2.77 52 2.77 58 2.77 57 2.77 54 2.77 63 2.77 46 2.80 44 2.80
48 2.80
60 0.667 0.418 0.237- 58 2.77 64 2.77 59 2.77 62 2.77 49 2.77 52 2.77 44 2.80 42 2.80
41 2.80
61 0.417 0.917 0.237- 62 2.77 50 2.77 63 2.77 64 2.77 57 2.77 56 2.77 38 2.80 39 2.80
45 2.80
62 0.417 0.668 0.237- 61 2.77 64 2.77 63 2.77 60 2.77 49 2.77 53 2.78 41 2.80 45 2.80
43 2.80
63 0.167 0.918 0.237- 53 2.77 61 2.77 57 2.77 62 2.77 54 2.77 59 2.77 46 2.80 45 2.80
47 2.80
64 0.667 0.667 0.237- 62 2.77 60 2.77 55 2.77 56 2.77 58 2.77 61 2.77 36 2.80 38 2.80
41 2.80
65 0.500 0.519 0.370- 69 1.50 68 1.56
66 0.454 0.584 0.517- 70 0.85
67 0.597 0.424 0.518- 70 1.13
68 0.528 0.594 0.410- 65 1.56
69 0.422 0.444 0.381- 65 1.50
70 0.541 0.541 0.524- 66 0.85 67 1.13
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 : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074984 0.000000000
5.543448160 9.601536960 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899003 29.052412000 0.104149992 0.104149992 0.034420550
position of ions in fractional coordinates (direct lattice)
0.666782220 0.667339090 0.002101540
0.416786630 0.917339720 0.002099140
0.416780950 0.667342060 0.002100860
0.166780890 0.917352620 0.002100090
0.916785280 0.417341730 0.002099010
0.916798890 0.167335540 0.002100140
0.666784980 0.417337270 0.002101800
0.166777830 0.167334430 0.002099790
0.916782660 0.917337810 0.002100800
0.916785610 0.667337940 0.002102400
0.666782420 0.917340910 0.002102180
0.166787400 0.667341550 0.002101920
0.666785330 0.167343050 0.002102250
0.416786060 0.417340760 0.002105460
0.416778920 0.167339780 0.002100340
0.166784520 0.417334470 0.002100280
0.750121360 0.750675150 0.080580410
0.750122160 0.500680850 0.080572330
0.500129410 0.750672930 0.080573020
0.000121580 0.500683060 0.080570620
0.500128060 0.000677040 0.080571410
0.250150280 0.250701360 0.080574610
0.250116100 0.000680740 0.080571150
0.000119950 0.250673100 0.080572060
0.500113220 0.500658870 0.080606310
0.250152140 0.750620760 0.080582070
0.250150400 0.500659750 0.080597100
0.000124460 0.750668150 0.080572880
0.750058430 0.250710640 0.080585210
0.750113640 0.000680380 0.080573260
0.500109810 0.250707390 0.080600720
0.000123470 0.000684420 0.080572580
0.333666410 0.334188310 0.158198040
0.083522490 0.584118140 0.158049800
0.083564530 0.334014270 0.158017420
0.833542710 0.584048160 0.158072010
0.583588690 0.084062150 0.158054140
0.583529580 0.834066240 0.158071620
0.333504690 0.084089520 0.158025300
0.833575700 0.834118770 0.158063250
0.583556140 0.584068080 0.158081950
0.583313430 0.334250010 0.158257710
0.333696410 0.583874970 0.158231940
0.833494100 0.334051560 0.158048690
0.333529170 0.834039360 0.158042920
0.083525530 0.084074410 0.158088160
0.083606250 0.834100540 0.158027780
0.833528060 0.084168350 0.158036630
0.417037820 0.417587030 0.237789620
0.417050100 0.167252340 0.237178570
0.166753660 0.417523370 0.237163720
0.667211240 0.167284770 0.237237710
0.166801660 0.667721490 0.237212150
0.917049540 0.917538460 0.237246520
0.916902660 0.667568830 0.237256830
0.667063030 0.917407630 0.237260810
0.166998870 0.167459310 0.237269600
0.916996670 0.417466450 0.237267840
0.917025250 0.167517950 0.237284960
0.667243130 0.417556750 0.237372950
0.417007140 0.917449290 0.237270100
0.417120610 0.667678650 0.237367680
0.167053230 0.917504510 0.237271020
0.667038390 0.667493920 0.237304310
0.499864990 0.518975300 0.369773850
0.454135700 0.583915430 0.517120010
0.596693040 0.424389110 0.517936890
0.527907260 0.594387800 0.410331700
0.422235850 0.443503960 0.380793800
0.540758200 0.540634500 0.523858260
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)
0.012885221 -0.007439283 0.000000000 0.142857143 0.000000000 0.000000000
0.000000000 0.014878570 0.000000000 0.000000000 0.142857143 0.000000000
0.000000000 0.000000000 0.034420550 0.000000000 0.000000000 1.000000000
Length of vectors
0.014878570 0.014878570 0.034420550
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= 440
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 = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 1 2 3
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 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 47.38*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 32.07 1.00 16.00
Ionic Valenz
ZVAL = 10.00 6.00 1.00 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 = 0.57E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.18 298.15
Fermi-wavevector in a.u.,A,eV,Ry = 0.981270 1.854332 13.100927 0.962891
Thomas-Fermi vector in A = 2.112264
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 107
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 : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074984 0.000000000
5.543448160 9.601536960 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899003 29.052412000 0.104149992 0.104149992 0.034420550
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.020
0.01288522 -0.00743928 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 -0.02231785 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 0.02231785 0.00000000 0.041
0.03865566 -0.00743928 0.00000000 0.041
0.02577044 0.02975714 0.00000000 0.041
-0.01288522 0.03719642 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 0.03719642 0.00000000 0.041
0.03865566 -0.06695356 0.00000000 0.041
-0.01288522 0.05207499 0.00000000 0.041
-0.03865566 0.05207499 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)
0.66678222 0.66733909 0.00210154
0.41678663 0.91733972 0.00209914
0.41678095 0.66734206 0.00210086
0.16678089 0.91735262 0.00210009
0.91678528 0.41734173 0.00209901
0.91679889 0.16733554 0.00210014
0.66678498 0.41733727 0.00210180
0.16677783 0.16733443 0.00209979
0.91678266 0.91733781 0.00210080
0.91678561 0.66733794 0.00210240
0.66678242 0.91734091 0.00210218
0.16678740 0.66734155 0.00210192
0.66678533 0.16734305 0.00210225
0.41678606 0.41734076 0.00210546
0.41677892 0.16733978 0.00210034
0.16678452 0.41733447 0.00210028
0.75012136 0.75067515 0.08058041
0.75012216 0.50068085 0.08057233
0.50012941 0.75067293 0.08057302
0.00012158 0.50068306 0.08057062
0.50012806 0.00067704 0.08057141
0.25015028 0.25070136 0.08057461
0.25011610 0.00068074 0.08057115
0.00011995 0.25067310 0.08057206
0.50011322 0.50065887 0.08060631
0.25015214 0.75062076 0.08058207
0.25015040 0.50065975 0.08059710
0.00012446 0.75066815 0.08057288
0.75005843 0.25071064 0.08058521
0.75011364 0.00068038 0.08057326
0.50010981 0.25070739 0.08060072
0.00012347 0.00068442 0.08057258
0.33366641 0.33418831 0.15819804
0.08352249 0.58411814 0.15804980
0.08356453 0.33401427 0.15801742
0.83354271 0.58404816 0.15807201
0.58358869 0.08406215 0.15805414
0.58352958 0.83406624 0.15807162
0.33350469 0.08408952 0.15802530
0.83357570 0.83411877 0.15806325
0.58355614 0.58406808 0.15808195
0.58331343 0.33425001 0.15825771
0.33369641 0.58387497 0.15823194
0.83349410 0.33405156 0.15804869
0.33352917 0.83403936 0.15804292
0.08352553 0.08407441 0.15808816
0.08360625 0.83410054 0.15802778
0.83352806 0.08416835 0.15803663
0.41703782 0.41758703 0.23778962
0.41705010 0.16725234 0.23717857
0.16675366 0.41752337 0.23716372
0.66721124 0.16728477 0.23723771
0.16680166 0.66772149 0.23721215
0.91704954 0.91753846 0.23724652
0.91690266 0.66756883 0.23725683
0.66706303 0.91740763 0.23726081
0.16699887 0.16745931 0.23726960
0.91699667 0.41746645 0.23726784
0.91702525 0.16751795 0.23728496
0.66724313 0.41755675 0.23737295
0.41700714 0.91744929 0.23727010
0.41712061 0.66767865 0.23736768
0.16705323 0.91750451 0.23727102
0.66703839 0.66749392 0.23730431
0.49986499 0.51897530 0.36977385
0.45413570 0.58391543 0.51712001
0.59669304 0.42438911 0.51793689
0.52790726 0.59438780 0.41033170
0.42223585 0.44350396 0.38079380
0.54075820 0.54063450 0.52385826
position of ions in cartesian coordinates (Angst):
11.09190678 6.40748094 0.06105481
9.70609645 8.80787123 0.06098508
8.32018441 6.40750945 0.06103505
6.93437958 8.80799509 0.06101268
12.47781805 4.00712205 0.06098130
11.09207259 1.60667837 0.06101413
9.70606525 4.00707922 0.06106236
2.77665869 1.60666771 0.06100396
15.24949135 8.80785289 0.06103331
13.86366274 6.40746990 0.06107979
12.47778113 8.80788265 0.06107340
5.54852835 6.40750456 0.06106585
8.32023913 1.60675048 0.06107543
6.93437182 4.00711273 0.06116869
5.54842519 1.60671908 0.06101994
4.16259513 4.00705234 0.06101820
12.47784854 7.20763520 2.34105527
11.09202696 4.80730569 2.34082053
9.70620073 7.20761388 2.34084057
2.77685853 4.80732691 2.34077085
5.54862242 0.00650062 2.34079380
4.16314088 2.40711837 2.34088677
2.77678559 0.00653615 2.34078625
1.39092321 2.40684703 2.34081268
8.32008125 4.80709464 2.34180773
6.93443878 7.20711297 2.34110350
5.54877359 4.80710309 2.34154016
4.16266985 7.20756799 2.34083651
9.70562349 2.40720748 2.34119472
8.32020582 0.00653269 2.34084755
6.93445037 2.40717627 2.34164532
0.00516295 0.00657148 2.34082779
5.55188136 3.20872141 4.59603464
4.16403404 5.60843191 4.59172791
2.77806229 3.20705036 4.59078719
12.47904454 5.60775999 4.59237316
6.93618303 0.80712584 4.59185399
11.09313648 8.00831783 4.59236183
4.16367871 0.80738863 4.59101612
13.86566376 8.00882220 4.59211866
9.70757911 5.60795126 4.59266194
8.32003469 3.20931382 4.59776819
6.93633902 5.60609710 4.59701951
11.09266241 3.20740840 4.59169566
8.32125818 8.00805974 4.59152803
1.39210125 0.80724356 4.59284236
5.55072715 8.00864716 4.59108817
9.70782430 0.80814552 4.59134529
6.93852824 4.00947730 6.90836201
5.55094701 1.60587952 6.89060953
4.16330014 4.00886607 6.89017810
8.32463808 1.60619090 6.89232769
5.55079262 6.41115257 6.89158511
15.25356252 8.80977944 6.89258364
13.86624039 6.40968679 6.89288317
12.48126208 8.80852327 6.89299880
2.77980161 1.60786675 6.89325417
12.48085309 4.00831955 6.89320304
11.09559340 1.60842979 6.89370042
9.71236139 4.00918657 6.89625674
9.70914862 8.80892327 6.89326870
8.32581606 6.41074124 6.89610363
6.93824098 8.80945346 6.89329543
11.09560520 6.40896754 6.89426258
8.41886533 4.98296052 10.74282224
8.27186155 5.60648558 15.02358358
8.96805450 4.07478773 15.04731592
9.14781243 5.70703643 11.92112561
7.13982743 4.25831966 11.06297836
8.99231087 5.19092213 15.21934600
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.1429 0.0000 0.0000 plane waves: 56137
k-point 3 : 0.1429 0.1429 0.0000 plane waves: 56137
k-point 4 : 0.0000 0.1429 0.0000 plane waves: 56137
k-point 5 : 0.2857 0.0000 0.0000 plane waves: 56143
k-point 6 : 0.2857 0.2857 0.0000 plane waves: 56143
k-point 7 : 0.0000 0.2857 0.0000 plane waves: 56143
k-point 8 : 0.4286 0.0000 0.0000 plane waves: 56212
k-point 9 : 0.4286 0.4286 0.0000 plane waves: 56212
k-point 10 : 0.0000 0.4286 0.0000 plane waves: 56212
k-point 11 : 0.2857 0.1429 0.0000 plane waves: 56148
k-point 12 : 0.1429 0.2857 0.0000 plane waves: 56148
k-point 13 : -0.1429 0.1429 0.0000 plane waves: 56148
k-point 14 : 0.4286 0.1429 0.0000 plane waves: 56186
k-point 15 : 0.2857 0.4286 0.0000 plane waves: 56186
k-point 16 : -0.1429 0.2857 0.0000 plane waves: 56186
k-point 17 : 0.2857-0.1429 0.0000 plane waves: 56186
k-point 18 : -0.1429-0.4286 0.0000 plane waves: 56186
k-point 19 : -0.4286-0.2857 0.0000 plane waves: 56186
k-point 20 : -0.4286 0.1429 0.0000 plane waves: 56202
k-point 21 : 0.4286-0.4286 0.0000 plane waves: 56202
k-point 22 : -0.1429 0.4286 0.0000 plane waves: 56202
k-point 23 : -0.4286 0.2857 0.0000 plane waves: 56212
k-point 24 : 0.2857-0.4286 0.0000 plane waves: 56212
k-point 25 : -0.2857 0.2857 0.0000 plane waves: 56212
maximum and minimum number of plane-waves per node : 3554 3463
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
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 192
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 274634. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 55002. kBytes
fftplans : 13817. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 159456. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 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 4749 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 44144
total energy-change (2. order) : 0.4137862E+04 (-0.2499897E+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 = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391800.36918919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.43505928
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00027895
eigenvalues EBANDS = 2452.70763530
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4137.86212985 eV
energy without entropy = 4137.86240880 energy(sigma->0) = 4137.86222283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53896
total energy-change (2. order) :-0.4237939E+04 (-0.3843632E+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 = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391800.36918919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.43505928
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00177292
eigenvalues EBANDS = -1785.23305779
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.07651136 eV
energy without entropy = -100.07828428 energy(sigma->0) = -100.07710233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50504
total energy-change (2. order) :-0.3144051E+03 (-0.2921242E+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 = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391800.36918919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.43505928
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00265708
eigenvalues EBANDS = -2099.63905603
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48162545 eV
energy without entropy = -414.48428253 energy(sigma->0) = -414.48251114
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54160
total energy-change (2. order) :-0.8420074E+01 (-0.8302945E+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 = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391800.36918919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.43505928
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00011249
eigenvalues EBANDS = -2108.05658498
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.90169898 eV
energy without entropy = -422.90181147 energy(sigma->0) = -422.90173648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53888
total energy-change (2. order) :-0.2835264E+00 (-0.2826704E+00)
number of electron 666.0000012 magnetization 67.1134352
augmentation part 187.3496955 magnetization 50.7986787
Broyden mixing:
rms(total) = 0.96517E+01 rms(broyden)= 0.96514E+01
rms(prec ) = 0.97319E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391800.36918919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.43505928
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00020162
eigenvalues EBANDS = -2108.34020050
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.18522538 eV
energy without entropy = -423.18542700 energy(sigma->0) = -423.18529259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 47276
total energy-change (2. order) : 0.4019132E+02 (-0.9367925E+01)
number of electron 666.0000013 magnetization 64.8440312
augmentation part 199.1127618 magnetization 48.3659613
Broyden mixing:
rms(total) = 0.74845E+01 rms(broyden)= 0.74838E+01
rms(prec ) = 0.79862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8050
0.8050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -390885.52315483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.51993649
PAW double counting = 51432.70140002 -49723.16932365
entropy T*S EENTRO = -0.00126864
eigenvalues EBANDS = -2891.94784045
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.99390716 eV
energy without entropy = -382.99263853 energy(sigma->0) = -382.99348428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50241
total energy-change (2. order) :-0.1406159E+03 (-0.1569322E+02)
number of electron 666.0000012 magnetization 62.1537193
augmentation part 190.6811377 magnetization 48.0046682
Broyden mixing:
rms(total) = 0.96778E+01 rms(broyden)= 0.96772E+01
rms(prec ) = 0.11941E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7427
1.2029 0.2825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391845.97950856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.30313482
PAW double counting = 54685.57239755 -53003.97498754
entropy T*S EENTRO = 0.00118321
eigenvalues EBANDS = -2033.95832708
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -523.60976372 eV
energy without entropy = -523.61094692 energy(sigma->0) = -523.61015812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50271
total energy-change (2. order) : 0.4071983E+02 (-0.8731962E+01)
number of electron 666.0000013 magnetization 59.4735833
augmentation part 196.0659999 magnetization 45.9671130
Broyden mixing:
rms(total) = 0.84233E+01 rms(broyden)= 0.84230E+01
rms(prec ) = 0.10173E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7670
1.6916 0.4055 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391684.70825438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.19351450
PAW double counting = 57828.96271187 -56183.78689254
entropy T*S EENTRO = 0.00090433
eigenvalues EBANDS = -2118.97826508
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -482.88993741 eV
energy without entropy = -482.89084173 energy(sigma->0) = -482.89023885
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50580
total energy-change (2. order) : 0.1053653E+03 (-0.6742490E+01)
number of electron 666.0000013 magnetization 56.6142318
augmentation part 201.0562491 magnetization 46.0846961
Broyden mixing:
rms(total) = 0.42335E+01 rms(broyden)= 0.42333E+01
rms(prec ) = 0.54436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8295
2.1621 0.6505 0.3371 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391169.98750865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.04761514
PAW double counting = 60385.39311206 -58768.49248138
entropy T*S EENTRO = -0.00281170
eigenvalues EBANDS = -2505.90893228
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.52466294 eV
energy without entropy = -377.52185124 energy(sigma->0) = -377.52372571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49616
total energy-change (2. order) :-0.1668437E+01 (-0.2201437E+01)
number of electron 666.0000013 magnetization 55.8727930
augmentation part 200.7779556 magnetization 40.7770022
Broyden mixing:
rms(total) = 0.41810E+01 rms(broyden)= 0.41807E+01
rms(prec ) = 0.53827E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7278
2.1974 0.6038 0.3400 0.3400 0.1575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391280.11008889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.96124191
PAW double counting = 61399.77620888 -59786.23064468
entropy T*S EENTRO = -0.00762933
eigenvalues EBANDS = -2396.00853181
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.19310003 eV
energy without entropy = -379.18547071 energy(sigma->0) = -379.19055692
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 48042
total energy-change (2. order) : 0.1925610E+02 (-0.8360664E+00)
number of electron 666.0000013 magnetization 54.6708185
augmentation part 200.7959120 magnetization 40.6141149
Broyden mixing:
rms(total) = 0.18286E+01 rms(broyden)= 0.18284E+01
rms(prec ) = 0.19231E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6910
1.9345 0.7368 0.7368 0.2904 0.2904 0.1568
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391276.38943988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.04510274
PAW double counting = 61498.21788199 -59885.18845235
entropy T*S EENTRO = -0.00204251
eigenvalues EBANDS = -2380.04639382
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.93699995 eV
energy without entropy = -359.93495744 energy(sigma->0) = -359.93631911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49144
total energy-change (2. order) :-0.2035582E+01 (-0.3683326E+00)
number of electron 666.0000013 magnetization 52.6365784
augmentation part 200.1046882 magnetization 37.6740491
Broyden mixing:
rms(total) = 0.11725E+01 rms(broyden)= 0.11725E+01
rms(prec ) = 0.12201E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7166
1.9973 0.8700 0.8700 0.5332 0.2944 0.2944 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391323.22737762
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.12853002
PAW double counting = 60750.09348962 -59126.29569266
entropy T*S EENTRO = 0.00991901
eigenvalues EBANDS = -2345.10779445
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.97258220 eV
energy without entropy = -361.98250120 energy(sigma->0) = -361.97588853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49429
total energy-change (2. order) :-0.5069046E+01 (-0.1393575E+00)
number of electron 666.0000013 magnetization 49.8825883
augmentation part 199.8150631 magnetization 35.0943049
Broyden mixing:
rms(total) = 0.11570E+01 rms(broyden)= 0.11570E+01
rms(prec ) = 0.12706E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7485
1.8681 1.1153 1.1153 0.6669 0.4864 0.2895 0.2895 0.1566
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391358.54052058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.51414148
PAW double counting = 60927.29813062 -59305.07586587
entropy T*S EENTRO = -0.00231956
eigenvalues EBANDS = -2309.66153850
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -367.04162853 eV
energy without entropy = -367.03930897 energy(sigma->0) = -367.04085534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50988
total energy-change (2. order) :-0.3211074E+01 (-0.1365149E+00)
number of electron 666.0000013 magnetization 48.0596273
augmentation part 199.6093102 magnetization 33.8211003
Broyden mixing:
rms(total) = 0.12308E+01 rms(broyden)= 0.12308E+01
rms(prec ) = 0.13536E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7237
1.6440 1.6440 0.8685 0.8685 0.5126 0.2885 0.2885 0.1566 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391381.40421554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.04537586
PAW double counting = 60846.68397598 -59223.20589124
entropy T*S EENTRO = -0.00018028
eigenvalues EBANDS = -2289.79811096
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -370.25270230 eV
energy without entropy = -370.25252201 energy(sigma->0) = -370.25264220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49982
total energy-change (2. order) :-0.2164219E+01 (-0.7338912E-01)
number of electron 666.0000013 magnetization 45.6241237
augmentation part 199.4895540 magnetization 31.5398619
Broyden mixing:
rms(total) = 0.67670E+00 rms(broyden)= 0.67668E+00
rms(prec ) = 0.70145E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7413
1.7955 1.7955 0.8759 0.8759 0.5670 0.5670 0.2883 0.2883 0.1566 0.2026
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391384.14892455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 324.88857754
PAW double counting = 60766.70579302 -59142.28504242
entropy T*S EENTRO = 0.01136513
eigenvalues EBANDS = -2288.01503375
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.41692116 eV
energy without entropy = -372.42828629 energy(sigma->0) = -372.42070954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51273
total energy-change (2. order) :-0.3546173E+01 (-0.5712172E-01)
number of electron 666.0000013 magnetization 42.1145242
augmentation part 199.5267304 magnetization 28.6842434
Broyden mixing:
rms(total) = 0.71793E+00 rms(broyden)= 0.71792E+00
rms(prec ) = 0.74625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7398
1.8710 1.8710 0.9939 0.7736 0.7736 0.6034 0.2898 0.2898 0.1566 0.3157
0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391374.70986759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.31261506
PAW double counting = 60741.26715096 -59117.22129659
entropy T*S EENTRO = 0.00680002
eigenvalues EBANDS = -2298.04483989
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.96309415 eV
energy without entropy = -375.96989417 energy(sigma->0) = -375.96536082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54801
total energy-change (2. order) :-0.2575735E+01 (-0.8539853E-01)
number of electron 666.0000013 magnetization 37.2312383
augmentation part 199.5553115 magnetization 24.7910997
Broyden mixing:
rms(total) = 0.64162E+00 rms(broyden)= 0.64161E+00
rms(prec ) = 0.67863E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8284
2.6890 1.8807 1.1960 1.1960 0.6271 0.6271 0.5391 0.2895 0.2895 0.1566
0.2507 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391364.02012794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.89514851
PAW double counting = 60730.18844528 -59106.99503918
entropy T*S EENTRO = 0.00293800
eigenvalues EBANDS = -2309.03653771
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.53882917 eV
energy without entropy = -378.54176717 energy(sigma->0) = -378.53980850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 57831
total energy-change (2. order) :-0.4431655E+01 (-0.1525539E+00)
number of electron 666.0000013 magnetization 34.7361794
augmentation part 199.4891063 magnetization 23.7868334
Broyden mixing:
rms(total) = 0.64369E+00 rms(broyden)= 0.64368E+00
rms(prec ) = 0.72679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8443
3.1134 2.0604 1.2555 1.2555 0.6182 0.6182 0.4401 0.4401 0.2889 0.2889
0.1566 0.2422 0.1974
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391358.20997374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 318.07918647
PAW double counting = 60675.64830267 -59052.87197057
entropy T*S EENTRO = -0.00423179
eigenvalues EBANDS = -2316.03814101
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.97048409 eV
energy without entropy = -382.96625230 energy(sigma->0) = -382.96907349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54805
total energy-change (2. order) :-0.2562513E+01 (-0.5563514E-01)
number of electron 666.0000013 magnetization 29.0029501
augmentation part 199.4022771 magnetization 18.9270994
Broyden mixing:
rms(total) = 0.59265E+00 rms(broyden)= 0.59264E+00
rms(prec ) = 0.66255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
4.0901 2.3233 1.3708 1.3708 0.6494 0.6494 0.5776 0.5776 0.2895 0.2895
0.1566 0.2615 0.1993 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391353.60073423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 316.23705290
PAW double counting = 60619.34558980 -58996.27323859
entropy T*S EENTRO = -0.00487960
eigenvalues EBANDS = -2321.66313093
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.53299678 eV
energy without entropy = -385.52811718 energy(sigma->0) = -385.53137024
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 62815
total energy-change (2. order) :-0.5095491E+01 (-0.2084310E+00)
number of electron 666.0000013 magnetization 20.7966604
augmentation part 199.2556476 magnetization 12.3091027
Broyden mixing:
rms(total) = 0.48047E+00 rms(broyden)= 0.48046E+00
rms(prec ) = 0.50674E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0782
6.4030 2.4138 1.4625 1.4625 0.7261 0.7261 0.5886 0.5886 0.4168 0.2893
0.2893 0.1566 0.2545 0.2011 0.1947
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391328.14943990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.35978925
PAW double counting = 60460.91137891 -58836.71597381
entropy T*S EENTRO = 0.00591986
eigenvalues EBANDS = -2349.46650596
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.62848777 eV
energy without entropy = -390.63440763 energy(sigma->0) = -390.63046106
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 66416
total energy-change (2. order) :-0.5022790E+01 (-0.3082620E+00)
number of electron 666.0000013 magnetization 16.8152858
augmentation part 199.2882923 magnetization 10.4108075
Broyden mixing:
rms(total) = 0.44695E+00 rms(broyden)= 0.44693E+00
rms(prec ) = 0.51781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2131
9.0142 2.2434 1.5195 1.5195 0.8155 0.8155 0.6110 0.6110 0.5470 0.2895
0.2895 0.3337 0.1566 0.2529 0.1989 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391272.62498090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.39698505
PAW double counting = 60278.37323813 -58653.09648602
entropy T*S EENTRO = 0.00659717
eigenvalues EBANDS = -2407.13297509
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.65127778 eV
energy without entropy = -395.65787494 energy(sigma->0) = -395.65347683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 56708
total energy-change (2. order) :-0.8036878E+00 (-0.6519065E-01)
number of electron 666.0000013 magnetization 15.1504206
augmentation part 199.3275297 magnetization 9.8212546
Broyden mixing:
rms(total) = 0.35681E+00 rms(broyden)= 0.35680E+00
rms(prec ) = 0.38254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3133
11.0853 1.8357 1.6993 1.6993 1.0044 1.0044 0.6177 0.6177 0.5846 0.4829
0.2894 0.2894 0.1566 0.3153 0.2527 0.1987 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391239.41101507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.69268024
PAW double counting = 60317.65926419 -58692.87377275
entropy T*S EENTRO = 0.00500187
eigenvalues EBANDS = -2439.95346793
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.45496556 eV
energy without entropy = -396.45996743 energy(sigma->0) = -396.45663285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52035
total energy-change (2. order) :-0.3836464E+00 (-0.1468989E-01)
number of electron 666.0000013 magnetization 13.3262013
augmentation part 199.3384372 magnetization 8.3734749
Broyden mixing:
rms(total) = 0.31521E+00 rms(broyden)= 0.31521E+00
rms(prec ) = 0.34031E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3839
12.9182 1.9810 1.9810 1.4493 1.1303 1.1303 0.6244 0.6244 0.5736 0.4991
0.2894 0.2894 0.3563 0.1566 0.2636 0.2524 0.1985 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391223.85369055
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.18315866
PAW double counting = 60397.91393755 -58773.76321188
entropy T*S EENTRO = 0.00452486
eigenvalues EBANDS = -2454.74967451
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.83861199 eV
energy without entropy = -396.84313684 energy(sigma->0) = -396.84012027
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53103
total energy-change (2. order) :-0.8495677E+00 (-0.1237988E-01)
number of electron 666.0000013 magnetization 11.3354674
augmentation part 199.3667552 magnetization 6.7787411
Broyden mixing:
rms(total) = 0.24442E+00 rms(broyden)= 0.24442E+00
rms(prec ) = 0.26502E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4852
15.3041 2.1410 2.1410 1.4409 1.1824 1.1824 0.6613 0.6613 0.5416 0.5416
0.5338 0.2894 0.2894 0.1566 0.3092 0.2528 0.1922 0.1998 0.1975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391204.33528071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 306.12844979
PAW double counting = 60442.55013186 -58818.76567637
entropy T*S EENTRO = 0.00450946
eigenvalues EBANDS = -2473.69665760
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.68817970 eV
energy without entropy = -397.69268916 energy(sigma->0) = -397.68968285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54631
total energy-change (2. order) :-0.9991270E+00 (-0.1247484E-01)
number of electron 666.0000013 magnetization 9.7047484
augmentation part 199.4141247 magnetization 5.6248467
Broyden mixing:
rms(total) = 0.21929E+00 rms(broyden)= 0.21928E+00
rms(prec ) = 0.26005E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5499
17.2703 2.2284 2.2284 1.5133 1.2269 1.2269 0.7190 0.7190 0.5783 0.5783
0.5379 0.2894 0.2894 0.3328 0.1566 0.2777 0.2536 0.1986 0.1926 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391179.92700102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.93409313
PAW double counting = 60440.23718151 -58816.46338183
entropy T*S EENTRO = 0.00338699
eigenvalues EBANDS = -2497.89792934
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.68730668 eV
energy without entropy = -398.69069367 energy(sigma->0) = -398.68843568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53009
total energy-change (2. order) :-0.5337714E+00 (-0.6432516E-02)
number of electron 666.0000013 magnetization 9.1423995
augmentation part 199.4577461 magnetization 5.5033286
Broyden mixing:
rms(total) = 0.19738E+00 rms(broyden)= 0.19738E+00
rms(prec ) = 0.24980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5446
17.9512 2.2515 2.2515 1.6313 1.2556 1.2556 0.7822 0.7822 0.5657 0.5657
0.5503 0.4484 0.2894 0.2894 0.3220 0.1566 0.2650 0.2535 0.1987 0.1923
0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391156.42938249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.20786020
PAW double counting = 60423.01716734 -58799.08246884
entropy T*S EENTRO = 0.00152691
eigenvalues EBANDS = -2521.36212509
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.22107809 eV
energy without entropy = -399.22260500 energy(sigma->0) = -399.22158706
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50433
total energy-change (2. order) :-0.2549318E+00 (-0.1726146E-02)
number of electron 666.0000013 magnetization 8.3700660
augmentation part 199.4598064 magnetization 4.8871148
Broyden mixing:
rms(total) = 0.14439E+00 rms(broyden)= 0.14439E+00
rms(prec ) = 0.17752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5858
18.9617 2.5062 2.0624 2.0624 1.3108 1.3108 0.9157 0.9157 0.6175 0.6175
0.5723 0.5163 0.4018 0.2894 0.2894 0.3077 0.1566 0.2536 0.2516 0.1987
0.1923 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391145.97591331
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.85858881
PAW double counting = 60425.98197193 -58801.98866925
entropy T*S EENTRO = 0.00188456
eigenvalues EBANDS = -2531.78021653
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.47600992 eV
energy without entropy = -399.47789448 energy(sigma->0) = -399.47663811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54170
total energy-change (2. order) :-0.4991861E+00 (-0.2441639E-02)
number of electron 666.0000013 magnetization 8.0398755
augmentation part 199.4477880 magnetization 4.7328016
Broyden mixing:
rms(total) = 0.95016E-01 rms(broyden)= 0.95012E-01
rms(prec ) = 0.10629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5754
19.4542 2.5019 2.5019 1.8725 1.2842 1.2842 1.1611 0.8892 0.6350 0.6350
0.5265 0.5265 0.5305 0.2894 0.2894 0.3339 0.1566 0.2927 0.2534 0.2467
0.1987 0.1923 0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391130.53289118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.27168742
PAW double counting = 60440.85914078 -58816.85182455
entropy T*S EENTRO = 0.00213328
eigenvalues EBANDS = -2547.14978569
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.97519606 eV
energy without entropy = -399.97732934 energy(sigma->0) = -399.97590715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51482
total energy-change (2. order) :-0.2549112E+00 (-0.8487371E-03)
number of electron 666.0000013 magnetization 7.8030574
augmentation part 199.4584712 magnetization 4.5543582
Broyden mixing:
rms(total) = 0.80220E-01 rms(broyden)= 0.80218E-01
rms(prec ) = 0.89973E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5726
19.8450 2.7640 2.7640 1.6622 1.6622 1.2350 1.2350 0.8462 0.6595 0.6595
0.6099 0.6099 0.5213 0.2894 0.2894 0.3713 0.3057 0.1566 0.2541 0.2513
0.1987 0.1924 0.1776 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391122.33803483
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.96462749
PAW double counting = 60453.02188007 -58829.12905680
entropy T*S EENTRO = 0.00220808
eigenvalues EBANDS = -2555.17807517
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.23010728 eV
energy without entropy = -400.23231535 energy(sigma->0) = -400.23084330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51642
total energy-change (2. order) :-0.1543506E+00 (-0.5683297E-03)
number of electron 666.0000013 magnetization 7.6316254
augmentation part 199.4774040 magnetization 4.4127981
Broyden mixing:
rms(total) = 0.60140E-01 rms(broyden)= 0.60139E-01
rms(prec ) = 0.70614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5584
20.0327 2.9108 2.9108 1.7435 1.7435 1.2595 1.2595 0.8920 0.6986 0.6986
0.6061 0.6061 0.4851 0.4851 0.2894 0.2894 0.3459 0.3034 0.1566 0.2536
0.2502 0.1987 0.1923 0.1779 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391114.23050281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.75751907
PAW double counting = 60465.79787292 -58842.06732757
entropy T*S EENTRO = 0.00222780
eigenvalues EBANDS = -2563.07059116
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.38445788 eV
energy without entropy = -400.38668568 energy(sigma->0) = -400.38520048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52775
total energy-change (2. order) :-0.1243569E+00 (-0.4677367E-03)
number of electron 666.0000013 magnetization 7.4172708
augmentation part 199.4906319 magnetization 4.2076618
Broyden mixing:
rms(total) = 0.48780E-01 rms(broyden)= 0.48780E-01
rms(prec ) = 0.55190E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5462
20.1361 3.0643 3.0643 1.7902 1.7902 1.2670 1.2670 1.0366 0.7699 0.7699
0.6131 0.6131 0.5472 0.5472 0.2894 0.2894 0.3682 0.3072 0.1566 0.2742
0.2546 0.2478 0.1987 0.1923 0.1778 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391105.79775646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.59077422
PAW double counting = 60471.76932948 -58848.11358496
entropy T*S EENTRO = 0.00228966
eigenvalues EBANDS = -2571.38621059
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.50881476 eV
energy without entropy = -400.51110443 energy(sigma->0) = -400.50957798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 57060
total energy-change (2. order) :-0.1308164E+00 (-0.9180334E-03)
number of electron 666.0000013 magnetization 7.3495806
augmentation part 199.4977293 magnetization 4.1299482
Broyden mixing:
rms(total) = 0.41485E-01 rms(broyden)= 0.41482E-01
rms(prec ) = 0.46254E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5354
20.1229 3.4682 2.9061 2.0195 1.6119 1.6119 1.1802 1.1802 0.8526 0.6988
0.6322 0.6322 0.5858 0.5858 0.4675 0.2894 0.2894 0.3597 0.3074 0.1566
0.2586 0.2541 0.2476 0.1987 0.1923 0.1778 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391092.41128616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.41038337
PAW double counting = 60474.37474904 -58850.72185592
entropy T*S EENTRO = 0.00237317
eigenvalues EBANDS = -2584.72033858
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.63963120 eV
energy without entropy = -400.64200436 energy(sigma->0) = -400.64042225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54902
total energy-change (2. order) :-0.3404042E-01 (-0.5636595E-03)
number of electron 666.0000013 magnetization 7.3496196
augmentation part 199.4952104 magnetization 4.0853570
Broyden mixing:
rms(total) = 0.57117E-01 rms(broyden)= 0.57116E-01
rms(prec ) = 0.72469E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5320
20.0900 3.8023 2.7503 2.3885 1.7612 1.7612 1.2262 1.2262 0.9496 0.6738
0.6738 0.6083 0.6083 0.5393 0.5393 0.4117 0.2894 0.2894 0.3517 0.3048
0.1566 0.2559 0.2537 0.2471 0.1987 0.1923 0.1778 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391083.46801683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.35281061
PAW double counting = 60476.16767419 -58852.50023514
entropy T*S EENTRO = 0.00258332
eigenvalues EBANDS = -2593.65483165
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.67367162 eV
energy without entropy = -400.67625494 energy(sigma->0) = -400.67453272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52297
total energy-change (2. order) :-0.2648667E-01 (-0.2014484E-03)
number of electron 666.0000013 magnetization 7.3062797
augmentation part 199.4933967 magnetization 4.0014810
Broyden mixing:
rms(total) = 0.47572E-01 rms(broyden)= 0.47572E-01
rms(prec ) = 0.60819E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5522
20.1148 4.7938 2.6410 2.6410 1.8460 1.8460 1.2544 1.2544 1.0118 0.7562
0.7562 0.6145 0.6145 0.5639 0.5639 0.5277 0.2894 0.2894 0.3616 0.3190
0.3051 0.1566 0.2538 0.2538 0.2459 0.1987 0.1923 0.1778 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391079.38962028
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.31338094
PAW double counting = 60476.67782275 -58853.01192086
entropy T*S EENTRO = 0.00285261
eigenvalues EBANDS = -2597.71901733
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.70015829 eV
energy without entropy = -400.70301090 energy(sigma->0) = -400.70110916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53560
total energy-change (2. order) :-0.8509219E-01 (-0.1842348E-03)
number of electron 666.0000013 magnetization 7.2386170
augmentation part 199.4948265 magnetization 3.9095458
Broyden mixing:
rms(total) = 0.37074E-01 rms(broyden)= 0.37074E-01
rms(prec ) = 0.43831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5444
20.1605 5.5119 2.6910 2.6910 1.8516 1.8516 1.2446 1.2446 1.0894 0.7970
0.7970 0.6217 0.6217 0.5836 0.5836 0.5300 0.2894 0.2894 0.3655 0.3476
0.3052 0.1566 0.2554 0.2544 0.2463 0.1987 0.1923 0.2134 0.1778 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391076.28067979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.21259395
PAW double counting = 60476.33058090 -58852.67365547
entropy T*S EENTRO = 0.00306969
eigenvalues EBANDS = -2600.80350364
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.78525048 eV
energy without entropy = -400.78832017 energy(sigma->0) = -400.78627371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53799
total energy-change (2. order) :-0.8012462E-01 (-0.1391274E-03)
number of electron 666.0000013 magnetization 7.1584034
augmentation part 199.4968175 magnetization 3.8225945
Broyden mixing:
rms(total) = 0.23987E-01 rms(broyden)= 0.23987E-01
rms(prec ) = 0.26856E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5377
20.2212 6.0554 2.7086 2.7086 1.8675 1.8675 1.3010 1.2089 1.2089 0.8270
0.8270 0.6321 0.6321 0.5985 0.5985 0.5069 0.5069 0.2894 0.2894 0.3682
0.3184 0.3034 0.1566 0.2537 0.2537 0.2468 0.1987 0.1923 0.1687 0.1778
0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391074.04291441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.12168778
PAW double counting = 60475.20423338 -58851.54755280
entropy T*S EENTRO = 0.00318065
eigenvalues EBANDS = -2603.03035358
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.86537510 eV
energy without entropy = -400.86855575 energy(sigma->0) = -400.86643532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54213
total energy-change (2. order) :-0.7043588E-01 (-0.1058692E-03)
number of electron 666.0000013 magnetization 7.0503946
augmentation part 199.4981055 magnetization 3.7224836
Broyden mixing:
rms(total) = 0.17002E-01 rms(broyden)= 0.17002E-01
rms(prec ) = 0.19023E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5675
20.2987 7.0174 2.8455 2.8455 2.0075 2.0075 1.5314 1.2277 1.2277 0.9323
0.7897 0.6901 0.6901 0.6146 0.6146 0.5485 0.5485 0.2894 0.2894 0.3796
0.3553 0.3079 0.1566 0.2845 0.2538 0.2538 0.2461 0.1987 0.1923 0.1778
0.1687 0.1701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391072.68935053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.04853187
PAW double counting = 60473.61685716 -58849.94924336
entropy T*S EENTRO = 0.00318249
eigenvalues EBANDS = -2604.39213249
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.93581098 eV
energy without entropy = -400.93899347 energy(sigma->0) = -400.93687181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 56760
total energy-change (2. order) :-0.9035628E-01 (-0.1587949E-03)
number of electron 666.0000013 magnetization 6.9838562
augmentation part 199.4971195 magnetization 3.6733041
Broyden mixing:
rms(total) = 0.13918E-01 rms(broyden)= 0.13918E-01
rms(prec ) = 0.16539E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5971
20.3531 8.4774 2.9539 2.9539 2.1045 2.1045 1.5152 1.2380 1.2380 1.0275
0.8178 0.7168 0.7168 0.6145 0.6145 0.5615 0.5615 0.4662 0.2894 0.2894
0.3712 0.3320 0.3050 0.1566 0.2662 0.2532 0.2532 0.2457 0.1987 0.1923
0.1778 0.1687 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391071.83933266
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.96558559
PAW double counting = 60470.14992586 -58846.44744605
entropy T*S EENTRO = 0.00313291
eigenvalues EBANDS = -2605.28437679
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.02616726 eV
energy without entropy = -401.02930017 energy(sigma->0) = -401.02721156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55232
total energy-change (2. order) :-0.7448426E-01 (-0.9622282E-04)
number of electron 666.0000013 magnetization 6.9333936
augmentation part 199.4948332 magnetization 3.6295980
Broyden mixing:
rms(total) = 0.97124E-02 rms(broyden)= 0.97120E-02
rms(prec ) = 0.11855E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6291
20.4145 10.1189 2.9906 2.9906 2.1164 2.1164 1.4075 1.4075 1.2304 1.2304
0.8823 0.7336 0.7336 0.6168 0.6168 0.6212 0.6212 0.5270 0.2894 0.2894
0.3863 0.3596 0.3155 0.3053 0.1566 0.2576 0.2526 0.2512 0.2456 0.1987
0.1923 0.1778 0.1687 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391071.46173223
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.89973064
PAW double counting = 60468.74053347 -58845.02008784
entropy T*S EENTRO = 0.00313251
eigenvalues EBANDS = -2605.68857195
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.10065152 eV
energy without entropy = -401.10378403 energy(sigma->0) = -401.10169569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52781
total energy-change (2. order) :-0.4010119E-01 (-0.6152465E-04)
number of electron 666.0000013 magnetization 6.8854031
augmentation part 199.4923739 magnetization 3.5864152
Broyden mixing:
rms(total) = 0.44297E-02 rms(broyden)= 0.44290E-02
rms(prec ) = 0.49748E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6383
20.5208 10.8042 3.0440 3.0440 2.1425 2.1425 1.7167 1.4318 1.2417 1.2417
0.9588 0.7748 0.7021 0.7021 0.6156 0.6156 0.5974 0.5352 0.5082 0.2894
0.2894 0.3820 0.3568 0.3117 0.3034 0.1566 0.2562 0.2538 0.2490 0.2453
0.1987 0.1923 0.1778 0.1690 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391071.37657842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86529663
PAW double counting = 60468.66443979 -58844.93594191
entropy T*S EENTRO = 0.00312977
eigenvalues EBANDS = -2605.78744245
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.14075271 eV
energy without entropy = -401.14388248 energy(sigma->0) = -401.14179597
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 46521
total energy-change (2. order) :-0.8315722E-02 (-0.1791998E-04)
number of electron 666.0000013 magnetization 6.8572169
augmentation part 199.4922299 magnetization 3.5696039
Broyden mixing:
rms(total) = 0.37215E-02 rms(broyden)= 0.37213E-02
rms(prec ) = 0.41065E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6254
20.5967 10.9912 3.1309 3.1309 2.2186 2.2186 1.8591 1.3803 1.2411 1.2411
1.0095 0.7945 0.7027 0.7027 0.6157 0.6157 0.6129 0.5572 0.5378 0.2894
0.2894 0.3999 0.3616 0.3393 0.1566 0.3085 0.3004 0.2564 0.2529 0.2494
0.2452 0.1987 0.1923 0.1778 0.1687 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391071.62397817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.85944326
PAW double counting = 60468.80498084 -58845.07394811
entropy T*S EENTRO = 0.00307316
eigenvalues EBANDS = -2605.54498330
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.14906843 eV
energy without entropy = -401.15214159 energy(sigma->0) = -401.15009282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 41840
total energy-change (2. order) :-0.2342902E-02 (-0.7244872E-05)
number of electron 666.0000013 magnetization 6.8438200
augmentation part 199.4920155 magnetization 3.5640196
Broyden mixing:
rms(total) = 0.29862E-02 rms(broyden)= 0.29860E-02
rms(prec ) = 0.33872E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6084
20.6537 11.0716 3.2257 3.2257 2.2931 2.2931 1.8688 1.3870 1.2361 1.2361
1.0488 0.7534 0.7534 0.7091 0.7091 0.6150 0.6150 0.5550 0.5550 0.4854
0.2894 0.2894 0.3761 0.3597 0.3116 0.3035 0.1566 0.2572 0.2532 0.2495
0.2455 0.1987 0.1923 0.2242 0.1778 0.1687 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391072.03465510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86016016
PAW double counting = 60468.64238444 -58844.90786767
entropy T*S EENTRO = 0.00303138
eigenvalues EBANDS = -2605.14080844
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15141133 eV
energy without entropy = -401.15444272 energy(sigma->0) = -401.15242179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 37705
total energy-change (2. order) :-0.1051616E-02 (-0.3137346E-05)
number of electron 666.0000013 magnetization 6.8321811
augmentation part 199.4915461 magnetization 3.5562445
Broyden mixing:
rms(total) = 0.25929E-02 rms(broyden)= 0.25927E-02
rms(prec ) = 0.29743E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5955
20.7049 11.1336 3.3350 3.3350 2.3819 2.3819 1.8215 1.4453 1.2303 1.2303
1.1145 0.8555 0.8555 0.7146 0.7146 0.6159 0.6159 0.5673 0.5673 0.5135
0.2894 0.2894 0.3826 0.3667 0.1566 0.3211 0.3068 0.2991 0.2560 0.2534
0.2493 0.2453 0.1987 0.1923 0.1778 0.1687 0.1689 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391072.46544374
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86225406
PAW double counting = 60468.36600874 -58844.62787663
entropy T*S EENTRO = 0.00300871
eigenvalues EBANDS = -2604.71675798
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15246295 eV
energy without entropy = -401.15547166 energy(sigma->0) = -401.15346585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 37173
total energy-change (2. order) :-0.1187361E-02 (-0.3592799E-05)
number of electron 666.0000013 magnetization 6.8323571
augmentation part 199.4905795 magnetization 3.5597516
Broyden mixing:
rms(total) = 0.16962E-02 rms(broyden)= 0.16960E-02
rms(prec ) = 0.20839E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5864
20.7237 11.1891 3.3823 3.3823 2.4649 2.4649 1.7933 1.3903 1.3903 1.2266
1.2266 0.9406 0.9406 0.7084 0.7084 0.6161 0.6161 0.6035 0.6035 0.5168
0.5168 0.2894 0.2894 0.3825 0.3584 0.1566 0.3172 0.3047 0.2895 0.2561
0.2533 0.2488 0.2452 0.1987 0.1923 0.1778 0.1689 0.1687 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391073.15375698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86598193
PAW double counting = 60467.90446692 -58844.16120018
entropy T*S EENTRO = 0.00298839
eigenvalues EBANDS = -2604.03847428
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15365031 eV
energy without entropy = -401.15663870 energy(sigma->0) = -401.15464644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 32045
total energy-change (2. order) :-0.7790767E-03 (-0.1082057E-05)
number of electron 666.0000013 magnetization 6.8354857
augmentation part 199.4901596 magnetization 3.5622350
Broyden mixing:
rms(total) = 0.15095E-02 rms(broyden)= 0.15093E-02
rms(prec ) = 0.17995E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5722
20.7273 11.2411 3.4134 3.4134 2.5293 2.5293 1.6528 1.6528 1.5491 1.2269
1.2269 0.9768 0.9768 0.7121 0.7121 0.6155 0.6155 0.6371 0.6371 0.5275
0.5275 0.2894 0.2894 0.3832 0.3622 0.3367 0.3112 0.3033 0.1566 0.2755
0.2560 0.2533 0.2491 0.2452 0.1987 0.1923 0.1778 0.1690 0.1687 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391073.51042295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86723399
PAW double counting = 60467.87469953 -58844.13289182
entropy T*S EENTRO = 0.00299170
eigenvalues EBANDS = -2603.68238371
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15442939 eV
energy without entropy = -401.15742109 energy(sigma->0) = -401.15542662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 29492
total energy-change (2. order) :-0.7275689E-03 (-0.7955220E-06)
number of electron 666.0000013 magnetization 6.8384830
augmentation part 199.4899785 magnetization 3.5634553
Broyden mixing:
rms(total) = 0.89421E-03 rms(broyden)= 0.89392E-03
rms(prec ) = 0.10483E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5619
20.7234 11.2892 3.4344 3.4344 2.5927 2.5927 1.8485 1.8485 1.3882 1.2293
1.2293 0.9929 0.9929 0.7196 0.7196 0.7057 0.7057 0.6156 0.6156 0.5515
0.5515 0.5218 0.2894 0.2894 0.3843 0.3592 0.1566 0.3205 0.3052 0.2983
0.1987 0.1923 0.2451 0.2486 0.2572 0.2556 0.2530 0.1778 0.1690 0.1687
0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391073.77316740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86772206
PAW double counting = 60467.95004791 -58844.21190459
entropy T*S EENTRO = 0.00300231
eigenvalues EBANDS = -2603.41720112
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15515695 eV
energy without entropy = -401.15815926 energy(sigma->0) = -401.15615772
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 25638
total energy-change (2. order) :-0.4416752E-03 (-0.4419249E-06)
number of electron 666.0000013 magnetization 6.8413919
augmentation part 199.4900060 magnetization 3.5648661
Broyden mixing:
rms(total) = 0.69483E-03 rms(broyden)= 0.69449E-03
rms(prec ) = 0.80750E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5559
20.7182 11.3317 3.9528 2.9228 2.6957 2.6957 1.9985 1.9985 1.2296 1.2296
1.2748 1.2748 0.9337 0.9337 0.7186 0.7186 0.7021 0.6160 0.6160 0.5640
0.5640 0.5307 0.2894 0.2894 0.4053 0.3792 0.3596 0.1566 0.3178 0.3054
0.2949 0.1987 0.1923 0.2565 0.2451 0.2534 0.2492 0.2501 0.1778 0.1690
0.1687 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391073.91943953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86796857
PAW double counting = 60467.90529076 -58844.16960690
entropy T*S EENTRO = 0.00301058
eigenvalues EBANDS = -2603.26916599
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15559863 eV
energy without entropy = -401.15860921 energy(sigma->0) = -401.15660216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 23503
total energy-change (2. order) :-0.3387984E-03 (-0.4258575E-06)
number of electron 666.0000013 magnetization 6.8430714
augmentation part 199.4901037 magnetization 3.5651546
Broyden mixing:
rms(total) = 0.46011E-03 rms(broyden)= 0.45960E-03
rms(prec ) = 0.56808E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5696
20.7125 11.3821 4.4736 2.9387 2.9387 2.4013 2.4013 2.0725 1.4581 1.4581
1.2282 1.2282 0.9928 0.9928 0.7164 0.7164 0.7039 0.7039 0.6160 0.6160
0.5833 0.5389 0.5306 0.2894 0.2894 0.3860 0.3650 0.3574 0.1566 0.3173
0.3048 0.2940 0.1987 0.1923 0.2564 0.2533 0.2451 0.2500 0.2480 0.1778
0.1690 0.1687 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391074.04536631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86833689
PAW double counting = 60467.80038192 -58844.06654680
entropy T*S EENTRO = 0.00301799
eigenvalues EBANDS = -2603.14210501
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15593743 eV
energy without entropy = -401.15895542 energy(sigma->0) = -401.15694342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 23452
total energy-change (2. order) :-0.1867654E-03 (-0.3840079E-06)
number of electron 666.0000013 magnetization 6.8436761
augmentation part 199.4901318 magnetization 3.5649387
Broyden mixing:
rms(total) = 0.33053E-03 rms(broyden)= 0.32983E-03
rms(prec ) = 0.38270E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5598
20.7086 11.4104 4.6876 3.0059 3.0059 2.5109 2.5109 1.9783 1.5253 1.5253
1.2295 1.2295 0.9994 0.9994 0.7822 0.7120 0.7120 0.7181 0.6159 0.6159
0.5833 0.5361 0.5361 0.4247 0.2894 0.2894 0.3821 0.3613 0.3478 0.1566
0.3165 0.3050 0.2934 0.1987 0.1923 0.2564 0.2533 0.2451 0.2496 0.2478
0.1778 0.1690 0.1687 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391074.13855635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86876994
PAW double counting = 60467.73180819 -58843.99901538
entropy T*S EENTRO = 0.00302202
eigenvalues EBANDS = -2603.04849650
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15612419 eV
energy without entropy = -401.15914621 energy(sigma->0) = -401.15713153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15815
total energy-change (2. order) :-0.3869591E-04 (-0.1301391E-06)
number of electron 666.0000013 magnetization 6.8440740
augmentation part 199.4901098 magnetization 3.5650279
Broyden mixing:
rms(total) = 0.17037E-03 rms(broyden)= 0.16903E-03
rms(prec ) = 0.20608E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6015
20.6676 11.4163 4.8351 2.9998 2.3501 2.3501 1.8105 1.8105 1.7446 1.7446
1.0605 1.0605 0.8447 0.8447 0.6584 0.6298 0.5602 0.5602 0.5119 0.4592
0.3927 0.3750 0.3584 0.1594 0.1987 0.1924 0.1778 0.1681 0.1687 0.1690
0.3144 0.3144 0.3110 0.2902 0.2990 0.2564 0.2451 0.2531 0.2497 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391074.16788290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86891299
PAW double counting = 60467.70048392 -58843.96795750
entropy T*S EENTRO = 0.00302354
eigenvalues EBANDS = -2603.01908682
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15616289 eV
energy without entropy = -401.15918643 energy(sigma->0) = -401.15717074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15200
total energy-change (2. order) :-0.2297579E-04 (-0.9129610E-07)
number of electron 666.0000013 magnetization 6.8438093
augmentation part 199.4901384 magnetization 3.5645563
Broyden mixing:
rms(total) = 0.15032E-03 rms(broyden)= 0.14881E-03
rms(prec ) = 0.18040E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5887
20.6676 11.4251 5.1225 2.9748 2.3809 2.3809 1.8795 1.8795 1.7100 1.7100
1.0726 1.0726 0.9078 0.9078 0.6739 0.6739 0.5576 0.5576 0.5356 0.4948
0.4603 0.3852 0.3610 0.3516 0.1602 0.1987 0.1924 0.1778 0.1681 0.1687
0.1690 0.3195 0.3153 0.3069 0.2945 0.2719 0.2564 0.2450 0.2531 0.2495
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391074.16325330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86880453
PAW double counting = 60467.69644205 -58843.96429554
entropy T*S EENTRO = 0.00302487
eigenvalues EBANDS = -2603.02325236
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15618587 eV
energy without entropy = -401.15921073 energy(sigma->0) = -401.15719415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13542
total energy-change (2. order) :-0.1799439E-04 (-0.5142087E-07)
number of electron 666.0000013 magnetization 6.8431626
augmentation part 199.4901407 magnetization 3.5639831
Broyden mixing:
rms(total) = 0.10110E-03 rms(broyden)= 0.98841E-04
rms(prec ) = 0.12389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5929
20.6678 11.4266 5.4590 2.9816 2.4509 2.4509 2.0187 2.0187 1.6917 1.6917
1.3208 1.0483 1.0483 0.9747 0.8193 0.6458 0.6458 0.5537 0.5537 0.5059
0.4648 0.3896 0.3768 0.3574 0.1609 0.1681 0.1687 0.1690 0.1778 0.1924
0.1987 0.3434 0.3222 0.3170 0.3067 0.2941 0.2687 0.2564 0.2450 0.2531
0.2477 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391074.16889319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86884708
PAW double counting = 60467.69389110 -58843.96171931
entropy T*S EENTRO = 0.00302469
eigenvalues EBANDS = -2603.01769811
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15620386 eV
energy without entropy = -401.15922855 energy(sigma->0) = -401.15721209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14001
total energy-change (2. order) :-0.2639381E-04 (-0.6344556E-07)
number of electron 666.0000013 magnetization 6.8430054
augmentation part 199.4901463 magnetization 3.5640410
Broyden mixing:
rms(total) = 0.78669E-04 rms(broyden)= 0.75751E-04
rms(prec ) = 0.91899E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5856
20.6678 11.4275 5.6174 3.2128 2.4971 2.4971 2.1047 2.1047 1.6754 1.6754
1.4977 1.0670 1.0670 0.8762 0.8762 0.6531 0.6531 0.5578 0.5578 0.5144
0.5144 0.4429 0.3871 0.3671 0.3586 0.1608 0.1987 0.1924 0.1778 0.1681
0.1687 0.1690 0.3229 0.3229 0.3135 0.3065 0.2939 0.2658 0.2564 0.2451
0.2531 0.2477 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391074.16451441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86885025
PAW double counting = 60467.70868308 -58843.97643750
entropy T*S EENTRO = 0.00302375
eigenvalues EBANDS = -2603.02217931
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15623025 eV
energy without entropy = -401.15925401 energy(sigma->0) = -401.15723817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12252
total energy-change (2. order) :-0.1303747E-04 (-0.3152678E-07)
number of electron 666.0000013 magnetization 6.8431273
augmentation part 199.4901381 magnetization 3.5642024
Broyden mixing:
rms(total) = 0.55288E-04 rms(broyden)= 0.51054E-04
rms(prec ) = 0.63817E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5810
20.6681 11.4306 5.7108 3.4630 2.4954 2.4954 2.1743 2.1743 1.7063 1.6173
1.6173 1.0836 1.0836 0.9396 0.9396 0.7536 0.6581 0.6360 0.5620 0.5620
0.5125 0.4547 0.4110 0.3850 0.3667 0.3545 0.1611 0.1987 0.1924 0.1778
0.1681 0.1687 0.1690 0.3235 0.3166 0.3166 0.3072 0.2940 0.2635 0.2564
0.2450 0.2476 0.2495 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391074.15845790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86885090
PAW double counting = 60467.71621381 -58843.98387007
entropy T*S EENTRO = 0.00302371
eigenvalues EBANDS = -2603.02834762
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15624329 eV
energy without entropy = -401.15926700 energy(sigma->0) = -401.15725119
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12521
total energy-change (2. order) :-0.9845266E-05 (-0.3245021E-07)
number of electron 666.0000013 magnetization 6.8431273
augmentation part 199.4901381 magnetization 3.5642024
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54862008
Ewald energy TEWEN = 341757.14755185
-Hartree energ DENC = -391074.14859668
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 301.86886629
PAW double counting = 60467.71206839 -58843.97956381
entropy T*S EENTRO = 0.00302419
eigenvalues EBANDS = -2603.03839539
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.15625314 eV
energy without entropy = -401.15927732 energy(sigma->0) = -401.15726120
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.9698 0.5201 0.7215
(the norm of the test charge is 1.0000)
1 -74.1431 2 -74.1426 3 -74.1425 4 -74.1423 5 -74.1427
6 -74.1423 7 -74.1425 8 -74.1428 9 -74.1430 10 -74.1432
11 -74.1432 12 -74.1424 13 -74.1425 14 -74.1430 15 -74.1420
16 -74.1422 17 -74.6289 18 -74.6275 19 -74.6280 20 -74.6286
21 -74.6285 22 -74.6258 23 -74.6285 24 -74.6293 25 -74.6274
26 -74.6269 27 -74.6261 28 -74.6298 29 -74.6265 30 -74.6297
31 -74.6262 32 -74.6298 33 -74.6102 34 -74.6151 35 -74.6143
36 -74.6132 37 -74.6149 38 -74.6130 39 -74.6142 40 -74.6138
41 -74.6117 42 -74.6095 43 -74.6096 44 -74.6127 45 -74.6120
46 -74.6140 47 -74.6141 48 -74.6139 49 -74.0969 50 -74.1186
51 -74.1191 52 -74.1183 53 -74.1191 54 -74.1189 55 -74.1183
56 -74.1185 57 -74.1168 58 -74.1189 59 -74.1174 60 -74.1173
61 -74.1189 62 -74.1188 63 -74.1180 64 -74.1192 65 -94.8933
66 -41.1751 67 -37.8357 68 -76.3628 69 -76.7043 70 -74.8242
E-fermi : -0.4726 XC(G=0): -5.1796 alpha+bet : -5.3417
Fermi energy: -0.4726281113
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.3464 1.00000
2 -20.0422 1.00000
3 -19.5088 1.00000
4 -10.9880 1.00000
5 -10.0829 1.00000
6 -8.7155 1.00000
7 -8.2469 1.00000
8 -8.2466 1.00000
9 -8.2462 1.00000
10 -8.2445 1.00000
11 -8.2442 1.00000
12 -8.2423 1.00000
13 -7.6061 1.00000
14 -7.5610 1.00000
15 -7.5496 1.00000
16 -7.3319 1.00000
17 -7.3310 1.00000
18 -7.3305 1.00000
19 -7.1806 1.00000
20 -7.1801 1.00000
21 -7.1799 1.00000
22 -7.1562 1.00000
23 -7.1561 1.00000
24 -7.1557 1.00000
25 -7.1556 1.00000
26 -7.1555 1.00000
27 -7.1533 1.00000
28 -6.7355 1.00000
29 -6.7353 1.00000
30 -6.7343 1.00000
31 -6.4835 1.00000
32 -6.4198 1.00000
33 -6.4195 1.00000
34 -6.4191 1.00000
35 -6.4190 1.00000
36 -6.4172 1.00000
37 -6.4171 1.00000
38 -6.4152 1.00000
39 -6.4148 1.00000
40 -6.4147 1.00000
41 -6.4089 1.00000
42 -6.4066 1.00000
43 -6.4065 1.00000
44 -6.4059 1.00000
45 -6.4054 1.00000
46 -6.4038 1.00000
47 -6.3094 1.00000
48 -6.3091 1.00000
49 -6.3087 1.00000
50 -6.2858 1.00000
51 -6.2676 1.00000
52 -6.2662 1.00000
53 -6.2648 1.00000
54 -6.2647 1.00000
55 -6.2642 1.00000
56 -6.2638 1.00000
57 -6.1808 1.00000
58 -6.0476 1.00000
59 -6.0466 1.00000
60 -6.0462 1.00000
61 -6.0452 1.00000
62 -6.0442 1.00000
63 -6.0370 1.00000
64 -5.9313 1.00000
65 -5.9312 1.00000
66 -5.9311 1.00000
67 -5.9310 1.00000
68 -5.9299 1.00000
69 -5.9296 1.00000
70 -5.5901 1.00000
71 -5.5892 1.00000
72 -5.5889 1.00000
73 -5.5882 1.00000
74 -5.5877 1.00000
75 -5.5874 1.00000
76 -5.4923 1.00000
77 -5.4918 1.00000
78 -5.4917 1.00000
79 -5.4283 1.00000
80 -5.4282 1.00000
81 -5.4279 1.00000
82 -5.4275 1.00000
83 -5.4268 1.00000
84 -5.4243 1.00000
85 -5.3804 1.00000
86 -5.3804 1.00000
87 -5.3786 1.00000
88 -5.3784 1.00000
89 -5.3775 1.00000
90 -5.3775 1.00000
91 -4.9803 1.00000
92 -4.9791 1.00000
93 -4.9790 1.00000
94 -4.9783 1.00000
95 -4.9776 1.00000
96 -4.9774 1.00000
97 -4.9162 1.00000
98 -4.9154 1.00000
99 -4.9149 1.00000
100 -4.9148 1.00000
101 -4.9138 1.00000
102 -4.9138 1.00000
103 -4.9123 1.00000
104 -4.9102 1.00000
105 -4.9099 1.00000
106 -4.9098 1.00000
107 -4.9093 1.00000
108 -4.9089 1.00000
109 -4.7805 1.00000
110 -4.7801 1.00000
111 -4.7794 1.00000
112 -4.7787 1.00000
113 -4.7787 1.00000
114 -4.7777 1.00000
115 -4.4882 1.00000
116 -4.4872 1.00000
117 -4.4870 1.00000
118 -4.4868 1.00000
119 -4.4862 1.00000
120 -4.4852 1.00000
121 -4.4851 1.00000
122 -4.4842 1.00000
123 -4.4839 1.00000
124 -4.3908 1.00000
125 -4.3904 1.00000
126 -4.3879 1.00000
127 -4.3465 1.00000
128 -4.3274 1.00000
129 -4.3259 1.00000
130 -4.3259 1.00000
131 -4.3256 1.00000
132 -4.3243 1.00000
133 -4.3242 1.00000
134 -4.1725 1.00000
135 -4.1702 1.00000
136 -4.1686 1.00000
137 -4.1684 1.00000
138 -4.1681 1.00000
139 -4.1668 1.00000
140 -4.1664 1.00000
141 -4.1661 1.00000
142 -4.1657 1.00000
143 -4.0639 1.00000
144 -4.0636 1.00000
145 -3.9429 1.00000
146 -3.9426 1.00000
147 -3.9415 1.00000
148 -3.9407 1.00000
149 -3.9400 1.00000
150 -3.9391 1.00000
151 -3.8768 1.00000
152 -3.8749 1.00000
153 -3.8746 1.00000
154 -3.6869 1.00000
155 -3.6861 1.00000
156 -3.6857 1.00000
157 -3.6854 1.00000
158 -3.6846 1.00000
159 -3.6839 1.00000
160 -3.5964 1.00000
161 -3.5961 1.00000
162 -3.5799 1.00000
163 -3.5798 1.00000
164 -3.5794 1.00000
165 -3.5793 1.00000
166 -3.5784 1.00000
167 -3.5773 1.00000
168 -3.5156 1.00000
169 -3.5149 1.00000
170 -3.5133 1.00000
171 -3.5124 1.00000
172 -3.5104 1.00000
173 -3.5096 1.00000
174 -3.5094 1.00000
175 -3.5063 1.00000
176 -3.5060 1.00000
177 -3.5052 1.00000
178 -3.5028 1.00000
179 -3.5023 1.00000
180 -3.4992 1.00000
181 -3.4958 1.00000
182 -3.4954 1.00000
183 -3.4793 1.00000
184 -3.4786 1.00000
185 -3.4779 1.00000
186 -3.4771 1.00000
187 -3.4762 1.00000
188 -3.4747 1.00000
189 -3.3518 1.00000
190 -3.3510 1.00000
191 -3.3504 1.00000
192 -3.3498 1.00000
193 -3.3476 1.00000
194 -3.3472 1.00000
195 -3.2947 1.00000
196 -3.2904 1.00000
197 -3.2895 1.00000
198 -3.2886 1.00000
199 -3.2883 1.00000
200 -3.2872 1.00000
201 -3.2726 1.00000
202 -3.2020 1.00000
203 -3.2017 1.00000
204 -3.2013 1.00000
205 -3.1748 1.00000
206 -3.1694 1.00000
207 -3.1691 1.00000
208 -3.1679 1.00000
209 -3.1661 1.00000
210 -3.1655 1.00000
211 -2.9522 1.00000
212 -2.9305 1.00000
213 -2.7934 1.00000
214 -2.7927 1.00000
215 -2.7927 1.00000
216 -2.7926 1.00000
217 -2.7910 1.00000
218 -2.7904 1.00000
219 -2.7171 1.00000
220 -2.7164 1.00000
221 -2.7163 1.00000
222 -2.7150 1.00000
223 -2.7146 1.00000
224 -2.7144 1.00000
225 -2.6832 1.00000
226 -2.6812 1.00000
227 -2.6807 1.00000
228 -2.6391 1.00000
229 -2.6030 1.00000
230 -2.6003 1.00000
231 -2.5888 1.00000
232 -2.5266 1.00000
233 -2.5262 1.00000
234 -2.5254 1.00000
235 -2.5253 1.00000
236 -2.5245 1.00000
237 -2.5236 1.00000
238 -2.4253 1.00000
239 -2.4233 1.00000
240 -2.4223 1.00000
241 -2.4218 1.00000
242 -2.4188 1.00000
243 -2.4041 1.00000
244 -2.1363 1.00000
245 -2.1343 1.00000
246 -2.1336 1.00000
247 -2.1333 1.00000
248 -2.1329 1.00000
249 -2.1329 1.00000
250 -2.0813 1.00000
251 -2.0763 1.00000
252 -2.0436 1.00000
253 -2.0433 1.00000
254 -2.0433 1.00000
255 -2.0432 1.00000
256 -2.0431 1.00000
257 -2.0427 1.00000
258 -2.0078 1.00000
259 -2.0068 1.00000
260 -2.0064 1.00000
261 -2.0062 1.00000
262 -2.0046 1.00000
263 -2.0045 1.00000
264 -1.8344 1.00000
265 -1.8311 1.00000
266 -1.8310 1.00000
267 -1.8306 1.00000
268 -1.8291 1.00000
269 -1.8288 1.00000
270 -1.7702 1.00000
271 -1.7654 1.00000
272 -1.7642 1.00000
273 -1.7628 1.00000
274 -1.7609 1.00000
275 -1.7584 1.00000
276 -1.7159 1.00000
277 -1.7151 1.00000
278 -1.7138 1.00000
279 -1.7135 1.00000
280 -1.7134 1.00000
281 -1.7124 1.00000
282 -1.6979 1.00000
283 -1.6962 1.00000
284 -1.5526 1.00000
285 -1.5520 1.00000
286 -1.5517 1.00000
287 -1.5505 1.00000
288 -1.5497 1.00000
289 -1.5492 1.00000
290 -1.4477 1.00000
291 -1.4474 1.00000
292 -1.4473 1.00000
293 -1.3108 1.00000
294 -1.2552 1.00000
295 -1.2542 1.00000
296 -1.2524 1.00000
297 -1.0362 1.00000
298 -1.0356 1.00000
299 -1.0350 1.00000
300 -1.0345 1.00000
301 -1.0337 1.00000
302 -1.0337 1.00000
303 -0.9750 1.00000
304 -0.9748 1.00000
305 -0.8889 1.00000
306 -0.8336 1.00000
307 -0.8302 1.00000
308 -0.8288 1.00000
309 -0.8282 1.00000
310 -0.8279 1.00000
311 -0.8271 1.00000
312 -0.7121 1.00000
313 -0.7115 1.00000
314 -0.7102 1.00000
315 -0.6251 1.00007
316 -0.6250 1.00007
317 -0.6245 1.00008
318 -0.5238 1.02740
319 -0.5208 1.02085
320 -0.4608 0.30625
321 -0.4602 0.29638
322 -0.4592 0.28139
323 -0.4587 0.27469
324 -0.4581 0.26489
325 -0.4575 0.25665
326 -0.4512 0.17181
327 -0.4500 0.15753
328 -0.4489 0.14402
329 -0.4487 0.14146
330 -0.4480 0.13373
331 -0.4480 0.13348
332 -0.4024 -0.03158
333 -0.4023 -0.03150
334 -0.4013 -0.03074
335 -0.2309 -0.00000
336 -0.2239 -0.00000
337 -0.2238 -0.00000
338 -0.2238 -0.00000
339 -0.2188 -0.00000
340 -0.2177 -0.00000
341 -0.2156 -0.00000
342 -0.2137 -0.00000
343 -0.2132 -0.00000
344 -0.2003 -0.00000
345 -0.1998 -0.00000
346 -0.1986 -0.00000
347 -0.1981 -0.00000
348 -0.1978 -0.00000
349 -0.1971 -0.00000
350 0.0821 -0.00000
351 0.0823 -0.00000
352 0.0824 -0.00000
353 0.1150 -0.00000
354 0.1158 -0.00000
355 0.1159 -0.00000
356 0.1342 -0.00000
357 0.3349 -0.00000
358 0.4736 -0.00000
359 0.4769 -0.00000
360 0.4833 -0.00000
361 1.5756 0.00000
362 1.5758 0.00000
363 1.5760 0.00000
364 1.5762 0.00000
365 1.5763 0.00000
366 1.5765 0.00000
367 1.9066 0.00000
368 1.9108 0.00000
369 1.9166 0.00000
370 1.9188 0.00000
371 1.9207 0.00000
372 1.9218 0.00000
373 1.9352 0.00000
374 1.9364 0.00000
375 1.9382 0.00000
376 2.1165 0.00000
377 2.1170 0.00000
378 2.1178 0.00000
379 2.1181 0.00000
380 2.1193 0.00000
381 2.1194 0.00000
382 2.2640 0.00000
383 2.2645 0.00000
384 2.2679 0.00000
385 2.6024 0.00000
386 2.6039 0.00000
387 2.6051 0.00000
388 3.2383 0.00000
389 3.2420 0.00000
390 3.2460 0.00000
391 3.2479 0.00000
392 3.2494 0.00000
393 3.2512 0.00000
394 4.0267 0.00000
395 4.1985 0.00000
396 4.2476 0.00000
397 4.2583 0.00000
398 4.2673 0.00000
399 4.2677 0.00000
400 4.3027 0.00000
401 4.6038 0.00000
402 5.0315 0.00000
403 5.0883 0.00000
404 5.1167 0.00000
405 5.1229 0.00000
406 5.1246 0.00000
407 5.1297 0.00000
408 5.1464 0.00000
409 5.2872 0.00000
410 5.3983 0.00000
411 5.5456 0.00000
412 5.5473 0.00000
413 5.5557 0.00000
414 5.6616 0.00000
415 5.6676 0.00000
416 5.6756 0.00000
417 5.8460 0.00000
418 6.0527 0.00000
419 6.1378 0.00000
420 6.1385 0.00000
421 6.1430 0.00000
422 6.2439 0.00000
423 6.2806 0.00000
424 6.3151 0.00000
425 6.3224 0.00000
426 6.4194 0.00000
427 6.5080 0.00000
428 6.5431 0.00000
429 6.7169 0.00000
430 6.8065 0.00000
431 6.8277 0.00000
432 6.8822 0.00000
433 6.9284 0.00000
434 6.9727 0.00000
435 7.1736 0.00000
436 7.3122 0.00000
437 7.3492 0.00000
438 7.3862 0.00000
439 7.4049 0.00000
440 7.4627 0.00000
k-point 2 : 0.1429 0.0000 0.0000
band No. band energies occupation
1 -22.3464 1.00000
2 -20.0421 1.00000
3 -19.5087 1.00000
4 -10.9879 1.00000
5 -10.0376 1.00000
6 -8.6706 1.00000
7 -8.6434 1.00000
8 -8.4128 1.00000
9 -8.4119 1.00000
10 -8.0267 1.00000
11 -8.0257 1.00000
12 -7.8844 1.00000
13 -7.5602 1.00000
14 -7.5495 1.00000
15 -7.5178 1.00000
16 -7.4142 1.00000
17 -7.3305 1.00000
18 -7.2998 1.00000
19 -7.2987 1.00000
20 -7.2451 1.00000
21 -7.2441 1.00000
22 -7.1638 1.00000
23 -7.1453 1.00000
24 -7.1447 1.00000
25 -7.0323 1.00000
26 -7.0316 1.00000
27 -6.9987 1.00000
28 -6.7137 1.00000
29 -6.7125 1.00000
30 -6.7116 1.00000
31 -6.5750 1.00000
32 -6.5746 1.00000
33 -6.5010 1.00000
34 -6.4836 1.00000
35 -6.4818 1.00000
36 -6.4813 1.00000
37 -6.4132 1.00000
38 -6.4066 1.00000
39 -6.4048 1.00000
40 -6.4027 1.00000
41 -6.3802 1.00000
42 -6.3799 1.00000
43 -6.3662 1.00000
44 -6.3647 1.00000
45 -6.3529 1.00000
46 -6.3520 1.00000
47 -6.3432 1.00000
48 -6.3417 1.00000
49 -6.3392 1.00000
50 -6.3381 1.00000
51 -6.2910 1.00000
52 -6.2840 1.00000
53 -6.2691 1.00000
54 -6.2684 1.00000
55 -6.2632 1.00000
56 -6.2236 1.00000
57 -6.2220 1.00000
58 -6.1774 1.00000
59 -6.1036 1.00000
60 -6.0983 1.00000
61 -6.0222 1.00000
62 -5.9766 1.00000
63 -5.9743 1.00000
64 -5.9725 1.00000
65 -5.9713 1.00000
66 -5.9378 1.00000
67 -5.9374 1.00000
68 -5.8584 1.00000
69 -5.8572 1.00000
70 -5.7891 1.00000
71 -5.6806 1.00000
72 -5.6796 1.00000
73 -5.6623 1.00000
74 -5.6615 1.00000
75 -5.6190 1.00000
76 -5.6177 1.00000
77 -5.4792 1.00000
78 -5.4788 1.00000
79 -5.4771 1.00000
80 -5.4571 1.00000
81 -5.4555 1.00000
82 -5.4528 1.00000
83 -5.4525 1.00000
84 -5.3391 1.00000
85 -5.3348 1.00000
86 -5.3346 1.00000
87 -5.2736 1.00000
88 -5.2729 1.00000
89 -5.2581 1.00000
90 -5.2568 1.00000
91 -5.0426 1.00000
92 -5.0422 1.00000
93 -5.0250 1.00000
94 -5.0247 1.00000
95 -5.0236 1.00000
96 -5.0169 1.00000
97 -5.0162 1.00000
98 -4.9730 1.00000
99 -4.9724 1.00000
100 -4.9606 1.00000
101 -4.9591 1.00000
102 -4.9092 1.00000
103 -4.9080 1.00000
104 -4.9057 1.00000
105 -4.9040 1.00000
106 -4.8564 1.00000
107 -4.8398 1.00000
108 -4.8386 1.00000
109 -4.8160 1.00000
110 -4.8152 1.00000
111 -4.7593 1.00000
112 -4.7450 1.00000
113 -4.7439 1.00000
114 -4.5772 1.00000
115 -4.5118 1.00000
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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) -37.25177
E6 (eV) : -19.6067
E8 (eV) : -17.6451
% E8 : 47.37
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1331.54862 1331.54862 1331.54862
Ewald 377258.62183377061.32050************ 259.60095 103.00682 153.65265
Hartree387193.03876387074.61225************ 166.85394 57.83309 100.40075
E(xc) -2953.51474 -2953.79376 -2973.19526 0.44765 0.24655 0.21137
Local ************************783679.50435 -432.97030 -158.83170 -239.17029
n-local 335.70946 338.60893 276.52874 -0.21245 -0.12423 -0.66061
augment 3329.86268 3328.77774 3443.37191 0.87686 -0.02833 -0.59444
Kinetic 9702.28546 9691.93862 10023.53582 -0.38116 -5.67837 -13.78976
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.23275 -39.22638 -26.07113 -0.00261 0.00223 -0.00463
-------------------------------------------------------------------------------------
Total -61.99851 -69.83135 -1.43316 -5.78712 -3.57396 0.04504
in kB -32.11876 -36.17662 -0.74246 -2.99806 -1.85151 0.02333
external pressure = -23.01 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899000 0.000000000 0.000000000 0.090196546 -0.052074984 0.000000000
5.543448160 9.601536960 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052412000 0.000000000 0.000000000 0.034420550
length of vectors
11.086899000 11.086899003 29.052412000 0.104149992 0.104149992 0.034420550
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.09191 6.40748 0.06105 -0.001450 -0.000578 -0.134320
9.70610 8.80787 0.06099 -0.000477 0.000051 -0.136013
8.32018 6.40751 0.06104 -0.001346 -0.001323 -0.132391
6.93438 8.80800 0.06101 0.000030 0.000448 -0.133899
12.47782 4.00712 0.06098 0.000146 -0.000729 -0.136387
11.09207 1.60668 0.06101 0.000880 -0.000045 -0.133606
9.70607 4.00708 0.06106 -0.002169 -0.000304 -0.132096
2.77666 1.60667 0.06100 -0.001987 -0.000341 -0.135222
15.24949 8.80785 0.06103 -0.001092 -0.000621 -0.133776
13.86366 6.40747 0.06108 -0.000974 -0.001053 -0.133502
12.47778 8.80788 0.06107 -0.001422 -0.000307 -0.133598
5.54853 6.40750 0.06107 0.000881 -0.001060 -0.132530
8.32024 1.60675 0.06108 -0.000597 0.001480 -0.132135
6.93437 4.00711 0.06117 0.000219 0.000052 -0.128975
5.54843 1.60672 0.06102 -0.001281 0.000295 -0.133579
4.16260 4.00705 0.06102 -0.000675 -0.001220 -0.133985
12.47785 7.20764 2.34106 0.000611 0.000344 0.081896
11.09203 4.80731 2.34082 0.003785 0.000263 0.077546
9.70620 7.20761 2.34084 0.002240 0.002069 0.078886
2.77686 4.80733 2.34077 0.001699 -0.000143 0.076832
5.54862 0.00650 2.34079 0.001043 0.001486 0.076796
4.16314 2.40712 2.34089 0.007348 0.003579 0.078213
2.77679 0.00654 2.34079 0.001898 0.003082 0.075213
1.39092 2.40685 2.34081 0.002066 0.000661 0.076891
8.32008 4.80709 2.34181 -0.000639 -0.000924 0.095917
6.93444 7.20711 2.34110 0.002152 -0.006911 0.083290
5.54877 4.80710 2.34154 0.002365 -0.002695 0.087980
4.16267 7.20757 2.34084 0.001714 -0.000366 0.078005
9.70562 2.40721 2.34119 -0.005765 0.005450 0.084076
8.32021 0.00653 2.34085 0.000587 0.001494 0.078270
6.93445 2.40718 2.34165 0.000065 0.003772 0.089851
0.00516 0.00657 2.34083 0.002219 0.001749 0.077902
5.55188 3.20872 4.59603 -0.003792 -0.001651 0.050941
4.16403 5.60843 4.59173 0.001046 -0.000003 0.059987
2.77806 3.20705 4.59079 0.003003 0.003949 0.064997
12.47904 5.60776 4.59237 -0.000292 0.000285 0.059805
6.93618 0.80713 4.59185 -0.000192 0.000609 0.060026
11.09314 8.00832 4.59236 -0.000038 -0.000445 0.060105
4.16368 0.80739 4.59102 0.004313 0.000211 0.064653
13.86566 8.00882 4.59212 -0.000807 -0.000870 0.059920
9.70758 5.60795 4.59266 -0.002374 -0.000402 0.069545
8.32003 3.20931 4.59777 0.007574 -0.006419 0.049770
6.93634 5.60610 4.59702 -0.001158 0.008366 0.054861
11.09266 3.20741 4.59170 -0.001272 0.003520 0.065331
8.32126 8.00806 4.59153 0.001860 -0.004466 0.067394
1.39210 0.80724 4.59284 0.000295 -0.000776 0.055192
5.55073 8.00865 4.59109 -0.002087 -0.003954 0.064686
9.70782 0.80815 4.59135 -0.003441 -0.001001 0.064581
6.93853 4.00948 6.90836 -0.002789 -0.002792 -0.039903
5.55095 1.60588 6.89061 0.012064 0.024690 0.011900
4.16330 4.00887 6.89018 0.028302 -0.000527 0.013711
8.32464 1.60619 6.89233 -0.010860 0.025562 0.014439
5.55079 6.41115 6.89159 0.015267 -0.023088 0.017740
15.25356 8.80978 6.89258 -0.000021 -0.000132 -0.004100
13.86624 6.40969 6.89288 0.000586 -0.003412 -0.004803
12.48126 8.80852 6.89300 -0.002571 0.001071 -0.004937
2.77980 1.60787 6.89325 0.000654 0.000544 -0.006885
12.48085 4.00832 6.89320 -0.003768 -0.000204 -0.002613
11.09559 1.60843 6.89370 -0.003487 0.001668 -0.001877
9.71236 4.00919 6.89626 -0.030845 0.002416 0.020023
9.70915 8.80892 6.89327 -0.002757 -0.002282 -0.002700
8.32582 6.41074 6.89610 -0.015690 -0.028723 0.041301
6.93824 8.80945 6.89330 -0.000064 -0.003508 -0.000183
11.09561 6.40897 6.89426 -0.003445 -0.001234 0.004745
8.41887 4.98296 10.74282 -0.064866 0.830374 3.854949
8.27186 5.60649 15.02358 -8.029987 3.630242 -2.408968
8.96805 4.07479 15.04732 -0.554020 4.981739 0.513832
9.14781 5.70704 11.92113 -2.084238 -2.028874 -3.446187
7.13983 4.25832 11.06298 2.136168 1.213569 -0.622827
8.99231 5.19092 15.21935 8.601656 -8.621705 1.920003
-----------------------------------------------------------------------------------
total drift: -0.000375 -0.000348 -0.002229
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -438.4080251583 eV
energy without entropy= -438.4110493467 energy(sigma->0) = -438.40903322
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.1 %
volume of typ 3: 0.0 %
volume of typ 4: 0.2 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.204 7.795
2 0.376 0.215 7.204 7.795
3 0.376 0.215 7.204 7.795
4 0.376 0.215 7.204 7.795
5 0.376 0.215 7.204 7.795
6 0.376 0.215 7.204 7.795
7 0.376 0.215 7.204 7.795
8 0.376 0.215 7.204 7.795
9 0.376 0.215 7.204 7.795
10 0.376 0.215 7.204 7.795
11 0.376 0.215 7.204 7.795
12 0.376 0.215 7.204 7.795
13 0.376 0.215 7.204 7.795
14 0.376 0.215 7.204 7.795
15 0.376 0.215 7.204 7.795
16 0.376 0.215 7.204 7.795
17 0.366 0.275 7.201 7.842
18 0.366 0.275 7.201 7.842
19 0.366 0.275 7.201 7.842
20 0.366 0.275 7.201 7.842
21 0.366 0.275 7.201 7.842
22 0.366 0.275 7.201 7.842
23 0.366 0.275 7.201 7.842
24 0.366 0.275 7.201 7.842
25 0.366 0.275 7.201 7.842
26 0.366 0.275 7.201 7.842
27 0.366 0.275 7.201 7.842
28 0.366 0.275 7.201 7.842
29 0.366 0.275 7.201 7.842
30 0.366 0.275 7.201 7.842
31 0.366 0.275 7.201 7.842
32 0.366 0.275 7.201 7.842
33 0.365 0.272 7.200 7.837
34 0.365 0.273 7.200 7.838
35 0.365 0.273 7.200 7.838
36 0.365 0.272 7.200 7.838
37 0.365 0.273 7.200 7.838
38 0.365 0.272 7.200 7.838
39 0.365 0.273 7.200 7.838
40 0.365 0.273 7.200 7.838
41 0.365 0.272 7.200 7.838
42 0.365 0.272 7.200 7.837
43 0.365 0.272 7.200 7.837
44 0.365 0.272 7.200 7.838
45 0.365 0.272 7.200 7.838
46 0.365 0.273 7.200 7.838
47 0.366 0.273 7.200 7.838
48 0.366 0.273 7.200 7.838
49 0.374 0.210 7.205 7.789
50 0.375 0.212 7.203 7.790
51 0.375 0.212 7.203 7.790
52 0.375 0.213 7.203 7.791
53 0.375 0.213 7.203 7.791
54 0.375 0.213 7.203 7.791
55 0.375 0.212 7.203 7.791
56 0.375 0.212 7.203 7.791
57 0.375 0.212 7.203 7.791
58 0.375 0.213 7.203 7.791
59 0.375 0.213 7.203 7.791
60 0.376 0.213 7.204 7.793
61 0.375 0.213 7.203 7.791
62 0.376 0.213 7.203 7.793
63 0.375 0.213 7.203 7.791
64 0.375 0.213 7.203 7.791
65 1.205 1.789 0.325 3.319
66 0.200 0.010 0.001 0.212
67 0.119 0.003 0.000 0.122
68 1.308 2.719 0.013 4.040
69 1.303 2.765 0.016 4.084
70 1.248 2.946 0.015 4.209
--------------------------------------------------
tot 29.11 25.83 461.30 516.24
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.001 0.084 0.083
2 0.000 -0.001 0.084 0.083
3 0.000 -0.001 0.084 0.083
4 0.000 -0.001 0.084 0.083
5 0.000 -0.001 0.083 0.083
6 0.000 -0.001 0.083 0.083
7 0.000 -0.001 0.084 0.083
8 0.000 -0.001 0.084 0.083
9 0.000 -0.001 0.083 0.083
10 0.000 -0.001 0.084 0.083
11 0.000 -0.001 0.084 0.083
12 0.000 -0.001 0.083 0.082
13 0.000 -0.001 0.083 0.082
14 0.000 -0.001 0.083 0.082
15 0.000 -0.001 0.083 0.083
16 0.000 -0.001 0.083 0.083
17 -0.000 -0.001 0.134 0.133
18 -0.000 -0.001 0.134 0.133
19 -0.000 -0.001 0.134 0.133
20 -0.000 -0.001 0.135 0.134
21 -0.000 -0.001 0.135 0.134
22 -0.000 -0.001 0.135 0.134
23 -0.000 -0.001 0.134 0.133
24 -0.000 -0.001 0.134 0.132
25 -0.000 -0.001 0.134 0.132
26 -0.000 -0.001 0.135 0.134
27 -0.000 -0.001 0.134 0.132
28 -0.000 -0.001 0.134 0.133
29 -0.000 -0.001 0.135 0.134
30 -0.000 -0.001 0.134 0.133
31 -0.000 -0.001 0.133 0.132
32 -0.000 -0.001 0.133 0.132
33 -0.000 -0.001 0.131 0.130
34 -0.000 -0.001 0.131 0.130
35 -0.000 -0.001 0.131 0.130
36 -0.000 -0.001 0.132 0.130
37 -0.000 -0.001 0.131 0.130
38 -0.000 -0.001 0.131 0.130
39 -0.000 -0.001 0.131 0.130
40 -0.000 -0.001 0.131 0.130
41 -0.000 -0.001 0.131 0.130
42 -0.000 -0.001 0.131 0.130
43 -0.000 -0.001 0.131 0.130
44 -0.000 -0.001 0.131 0.130
45 -0.000 -0.001 0.131 0.130
46 -0.000 -0.001 0.130 0.129
47 -0.000 -0.001 0.131 0.130
48 -0.000 -0.001 0.131 0.130
49 0.000 -0.001 0.079 0.078
50 0.000 -0.001 0.078 0.078
51 0.000 -0.001 0.078 0.078
52 0.000 -0.001 0.078 0.077
53 0.000 -0.001 0.078 0.077
54 0.000 -0.001 0.078 0.077
55 0.000 -0.001 0.078 0.078
56 0.000 -0.001 0.078 0.077
57 0.000 -0.001 0.078 0.077
58 0.000 -0.001 0.078 0.078
59 0.000 -0.001 0.078 0.078
60 0.000 -0.001 0.077 0.077
61 0.000 -0.001 0.078 0.078
62 0.000 -0.001 0.077 0.076
63 0.000 -0.001 0.078 0.077
64 0.000 -0.001 0.078 0.078
65 0.000 -0.000 -0.000 0.000
66 0.000 -0.000 -0.000 0.000
67 -0.000 -0.000 -0.000 -0.000
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 6.83 6.78
total amount of memory used by VASP MPI-rank0 274634. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 55002. kBytes
fftplans : 13817. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 159456. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 21546.926
User time (sec): 17114.567
System time (sec): 4432.359
Elapsed time (sec): 21562.477
Maximum memory used (kb): 383280.
Average memory used (kb): N/A
Minor page faults: 349457
Major page faults: 0
Voluntary context switches: 6383