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 2022.11.23 06:25:01
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
NPAR = 8
NCORE = 16
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 100
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
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 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.671 0.006- 7 2.77 3 2.77 2 2.77 10 2.77 11 2.77 5 2.78 18 2.79 17 2.80
19 2.81
2 0.417 0.921 0.005- 4 2.77 3 2.77 8 2.77 1 2.77 15 2.77 11 2.78 23 2.79 21 2.80
19 2.81
3 0.417 0.672 0.006- 12 2.77 2 2.77 14 2.77 1 2.77 4 2.77 7 2.77 19 2.80 26 2.80
25 2.81
4 0.167 0.922 0.005- 2 2.77 3 2.77 8 2.77 6 2.77 9 2.77 12 2.77 23 2.79 32 2.79
26 2.82
5 0.917 0.421 0.005- 8 2.77 16 2.77 6 2.77 7 2.77 10 2.77 1 2.78 24 2.80 20 2.80
18 2.81
6 0.917 0.172 0.005- 8 2.77 5 2.77 4 2.77 9 2.77 13 2.77 7 2.77 24 2.80 32 2.80
29 2.81
7 0.667 0.422 0.006- 1 2.77 14 2.77 3 2.77 13 2.77 5 2.77 6 2.77 18 2.79 29 2.79
25 2.82
8 0.167 0.172 0.005- 5 2.77 16 2.77 6 2.77 4 2.77 15 2.77 2 2.77 24 2.80 22 2.81
23 2.81
9 0.917 0.922 0.005- 4 2.77 6 2.77 12 2.77 13 2.77 10 2.77 11 2.77 32 2.79 28 2.80
30 2.80
10 0.917 0.671 0.005- 11 2.77 16 2.77 1 2.77 9 2.77 5 2.77 12 2.77 20 2.80 28 2.80
17 2.80
11 0.667 0.921 0.005- 10 2.77 15 2.77 13 2.77 1 2.77 9 2.77 2 2.78 21 2.79 17 2.80
30 2.80
12 0.167 0.671 0.006- 3 2.77 14 2.77 4 2.77 9 2.77 10 2.77 16 2.77 28 2.79 27 2.80
26 2.81
13 0.667 0.172 0.006- 7 2.77 15 2.77 14 2.77 11 2.77 9 2.77 6 2.77 29 2.79 30 2.80
31 2.80
14 0.417 0.422 0.006- 12 2.77 3 2.77 7 2.77 13 2.77 15 2.77 16 2.77 31 2.80 27 2.80
25 2.81
15 0.417 0.172 0.005- 16 2.77 11 2.77 13 2.77 8 2.77 14 2.77 2 2.77 21 2.79 22 2.80
31 2.81
16 0.167 0.421 0.006- 5 2.77 8 2.77 15 2.77 10 2.77 14 2.77 12 2.77 22 2.79 20 2.79
27 2.82
17 0.750 0.755 0.084- 36 2.76 38 2.76 40 2.76 21 2.77 18 2.77 30 2.77 20 2.77 28 2.77
19 2.77 1 2.80 11 2.80 10 2.80
18 0.750 0.505 0.084- 36 2.76 44 2.76 19 2.76 25 2.77 17 2.77 29 2.77 24 2.78 20 2.78
7 2.79 1 2.79 41 2.79 5 2.81
19 0.500 0.754 0.085- 38 2.75 18 2.76 26 2.77 25 2.77 23 2.77 45 2.77 17 2.77 21 2.78
41 2.78 3 2.80 1 2.81 2 2.81
20 0.000 0.505 0.084- 36 2.76 35 2.77 28 2.77 34 2.77 17 2.77 22 2.77 24 2.77 18 2.78
27 2.78 16 2.79 10 2.80 5 2.80
21 0.501 0.005 0.084- 39 2.76 37 2.76 38 2.77 17 2.77 30 2.77 23 2.77 22 2.77 19 2.78
31 2.78 11 2.79 15 2.79 2 2.80
22 0.251 0.255 0.084- 39 2.76 35 2.76 31 2.77 20 2.77 27 2.77 21 2.77 24 2.78 33 2.78
23 2.78 16 2.79 15 2.80 8 2.81
23 0.251 0.004 0.084- 39 2.75 46 2.77 32 2.77 19 2.77 26 2.77 21 2.77 24 2.78 22 2.78
45 2.79 2 2.79 4 2.79 8 2.81
24 0.000 0.255 0.084- 35 2.76 44 2.76 46 2.77 20 2.77 32 2.77 22 2.78 23 2.78 29 2.78
18 2.78 5 2.80 6 2.80 8 2.80
25 0.500 0.505 0.085- 27 2.76 26 2.76 42 2.76 41 2.77 31 2.77 19 2.77 29 2.77 18 2.77
43 2.79 3 2.81 14 2.81 7 2.82
26 0.251 0.754 0.085- 47 2.75 27 2.76 25 2.76 45 2.76 19 2.77 23 2.77 28 2.77 32 2.78
3 2.80 43 2.81 12 2.81 4 2.82
27 0.251 0.505 0.085- 25 2.76 34 2.76 26 2.76 33 2.76 31 2.77 28 2.77 22 2.77 20 2.78
14 2.80 12 2.80 43 2.81 16 2.82
28 0.000 0.755 0.084- 40 2.76 34 2.76 47 2.77 20 2.77 32 2.77 17 2.77 27 2.77 30 2.77
26 2.77 12 2.79 10 2.80 9 2.80
29 0.750 0.255 0.085- 44 2.76 48 2.76 31 2.77 25 2.77 18 2.77 30 2.77 24 2.78 32 2.78
42 2.78 7 2.79 13 2.79 6 2.81
30 0.750 0.005 0.085- 48 2.76 37 2.76 40 2.76 21 2.77 17 2.77 28 2.77 29 2.77 31 2.77
32 2.78 11 2.80 13 2.80 9 2.80
31 0.500 0.255 0.085- 37 2.76 27 2.77 29 2.77 25 2.77 22 2.77 33 2.77 42 2.77 30 2.77
21 2.78 14 2.80 13 2.80 15 2.81
32 0.001 0.004 0.084- 48 2.76 46 2.77 47 2.77 23 2.77 28 2.77 24 2.77 30 2.78 26 2.78
29 2.78 9 2.79 4 2.79 6 2.80
33 0.334 0.339 0.163- 42 2.76 43 2.76 27 2.76 31 2.77 34 2.77 37 2.78 22 2.78 35 2.78
50 2.79 39 2.79 51 2.79 49 2.83
34 0.084 0.588 0.162- 27 2.76 28 2.76 47 2.77 20 2.77 33 2.77 40 2.77 36 2.78 43 2.78
35 2.78 51 2.79 55 2.80 53 2.80
35 0.084 0.338 0.162- 24 2.76 22 2.76 20 2.77 39 2.77 36 2.77 46 2.77 44 2.77 34 2.78
33 2.78 51 2.78 58 2.81 57 2.81
36 0.834 0.587 0.162- 18 2.76 20 2.76 17 2.76 44 2.77 35 2.77 40 2.78 38 2.78 34 2.78
41 2.78 55 2.80 64 2.80 58 2.81
37 0.584 0.088 0.162- 30 2.76 31 2.76 21 2.76 38 2.77 42 2.77 40 2.77 33 2.78 48 2.78
39 2.78 50 2.78 52 2.79 56 2.80
38 0.584 0.838 0.162- 19 2.75 17 2.76 21 2.77 37 2.77 41 2.77 39 2.77 40 2.78 36 2.78
45 2.78 56 2.80 61 2.80 64 2.80
39 0.333 0.088 0.161- 23 2.75 22 2.76 21 2.76 46 2.76 35 2.77 38 2.77 37 2.78 50 2.78
45 2.78 33 2.79 61 2.81 57 2.82
40 0.834 0.838 0.162- 28 2.76 30 2.76 17 2.76 34 2.77 47 2.77 37 2.77 38 2.78 48 2.78
36 2.78 56 2.80 54 2.80 55 2.80
41 0.582 0.589 0.163- 43 2.75 45 2.75 25 2.77 38 2.77 42 2.77 64 2.78 19 2.78 60 2.78
44 2.78 36 2.78 18 2.79 62 2.86
42 0.583 0.338 0.163- 43 2.76 33 2.76 25 2.76 37 2.77 31 2.77 44 2.77 41 2.77 48 2.78
29 2.78 52 2.79 60 2.79 49 2.84
43 0.335 0.587 0.165- 41 2.75 42 2.76 33 2.76 45 2.76 53 2.77 34 2.78 47 2.79 49 2.79
25 2.79 26 2.81 27 2.81 62 2.84
44 0.833 0.338 0.162- 29 2.76 18 2.76 24 2.76 48 2.77 36 2.77 35 2.77 42 2.77 46 2.78
41 2.78 60 2.80 58 2.80 59 2.81
45 0.334 0.836 0.163- 41 2.75 43 2.76 26 2.76 47 2.76 19 2.77 38 2.78 46 2.78 61 2.78
39 2.78 23 2.79 63 2.79 62 2.85
46 0.084 0.087 0.162- 39 2.76 23 2.77 48 2.77 32 2.77 47 2.77 24 2.77 35 2.77 45 2.78
44 2.78 57 2.80 59 2.80 63 2.80
47 0.084 0.838 0.162- 26 2.75 45 2.76 28 2.77 32 2.77 46 2.77 34 2.77 40 2.77 48 2.77
43 2.79 53 2.80 54 2.80 63 2.81
48 0.834 0.088 0.162- 29 2.76 30 2.76 32 2.76 46 2.77 44 2.77 47 2.77 40 2.78 42 2.78
37 2.78 52 2.79 59 2.80 54 2.81
49 0.416 0.421 0.243- 65 2.61 66 2.71 51 2.78 43 2.79 53 2.79 50 2.79 60 2.80 62 2.80
52 2.80 33 2.83 42 2.84
50 0.417 0.169 0.240- 61 2.74 57 2.76 56 2.76 39 2.78 37 2.78 33 2.79 49 2.79 52 2.80
51 2.80
51 0.165 0.421 0.241- 58 2.75 55 2.76 57 2.76 35 2.78 49 2.78 34 2.79 33 2.79 53 2.79
50 2.80
52 0.669 0.169 0.241- 54 2.75 56 2.76 59 2.76 42 2.79 37 2.79 60 2.79 48 2.79 50 2.80
49 2.80
53 0.165 0.673 0.242- 54 2.75 55 2.76 63 2.76 43 2.77 49 2.79 51 2.79 62 2.80 47 2.80
34 2.80
54 0.917 0.921 0.241- 52 2.75 53 2.75 56 2.77 63 2.77 59 2.77 55 2.77 40 2.80 47 2.80
48 2.81
55 0.917 0.671 0.241- 51 2.76 53 2.76 64 2.76 56 2.77 58 2.77 54 2.77 40 2.80 34 2.80
36 2.80
56 0.667 0.921 0.241- 52 2.76 50 2.76 64 2.77 55 2.77 54 2.77 61 2.77 38 2.80 40 2.80
37 2.80
57 0.167 0.171 0.241- 50 2.76 51 2.76 63 2.77 59 2.77 58 2.77 61 2.77 46 2.80 35 2.81
39 2.82
58 0.917 0.421 0.241- 51 2.75 60 2.75 59 2.77 64 2.77 57 2.77 55 2.77 44 2.80 36 2.81
35 2.81
59 0.917 0.171 0.241- 60 2.76 52 2.76 63 2.77 57 2.77 58 2.77 54 2.77 46 2.80 48 2.80
44 2.81
60 0.668 0.421 0.241- 58 2.75 59 2.76 64 2.77 41 2.78 42 2.79 52 2.79 62 2.79 44 2.80
49 2.80
61 0.417 0.921 0.241- 50 2.74 62 2.75 57 2.77 56 2.77 63 2.77 64 2.77 45 2.78 38 2.80
39 2.81
62 0.417 0.673 0.245- 61 2.75 63 2.77 64 2.77 60 2.79 53 2.80 49 2.80 43 2.84 45 2.85
41 2.86
63 0.166 0.921 0.242- 53 2.76 59 2.77 57 2.77 62 2.77 54 2.77 61 2.77 45 2.79 46 2.80
47 2.81
64 0.667 0.671 0.241- 55 2.76 56 2.77 62 2.77 60 2.77 58 2.77 61 2.77 41 2.78 38 2.80
36 2.80
65 0.520 0.311 0.323- 69 0.98 66 1.56 49 2.61
66 0.435 0.470 0.334- 69 0.99 65 1.56 49 2.71
67 0.522 0.768 0.418- 70 0.98
68 0.260 0.902 0.372- 72 0.95 73 2.08
69 0.427 0.392 0.320- 65 0.98 66 0.99
70 0.503 0.794 0.386- 67 0.98
71 0.472 0.576 0.370-
72 0.274 0.810 0.372- 68 0.95
73 0.437 0.716 0.355- 68 2.08
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 : 3092.6653
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
position of ions in fractional coordinates (direct lattice)
0.666946490 0.671411490 0.005532480
0.416790210 0.921438500 0.005468890
0.416998410 0.671515130 0.005818960
0.167179620 0.921548050 0.005405360
0.917361280 0.421175440 0.005365360
0.917202730 0.171508070 0.005367730
0.667051590 0.421579970 0.005608510
0.166849170 0.171679390 0.005282750
0.917205620 0.921515160 0.005476970
0.917020840 0.671485960 0.005436380
0.667080540 0.921460440 0.005495600
0.167306290 0.671442440 0.005704930
0.667057190 0.171576770 0.005551370
0.417012410 0.421686980 0.005612160
0.417015090 0.171514790 0.005497630
0.166950540 0.421346770 0.005520620
0.750331610 0.754747030 0.084439670
0.749615340 0.505208740 0.084494880
0.500401020 0.754349500 0.084919930
0.000473660 0.504998620 0.084391660
0.500568280 0.004578750 0.084294190
0.250639050 0.255199720 0.084449810
0.250573680 0.004125630 0.084416420
0.000418240 0.254816870 0.084447290
0.499924830 0.504946300 0.085435970
0.251172310 0.753711560 0.085253580
0.251294420 0.505040200 0.084989570
0.000498690 0.754544870 0.084442920
0.749721410 0.255173530 0.084511410
0.750314210 0.004695470 0.084526980
0.500276900 0.255227200 0.084735140
0.000794630 0.004407830 0.084332490
0.334030270 0.338836100 0.162581030
0.084026130 0.588197080 0.162092160
0.083828170 0.337593170 0.161839650
0.833835880 0.587462820 0.161826030
0.583775300 0.087712540 0.161978340
0.583593410 0.838050620 0.161987690
0.333006010 0.087833930 0.161479490
0.834082340 0.837730200 0.162009570
0.582418430 0.588648450 0.163228670
0.583208610 0.337975120 0.162943330
0.335231350 0.586941200 0.164612210
0.833395690 0.338022310 0.161813590
0.333999100 0.836377170 0.162896060
0.084016230 0.087424620 0.162092650
0.083893090 0.837875110 0.162077770
0.834232640 0.088021420 0.161756100
0.415723500 0.421039700 0.243371700
0.416783700 0.168586050 0.240258040
0.164626420 0.421141850 0.240723530
0.668884630 0.168677250 0.240888270
0.164683600 0.673047810 0.241567390
0.916730820 0.921266640 0.241195340
0.916617400 0.671038120 0.241079090
0.667337480 0.920565770 0.241066050
0.166633940 0.170802970 0.241264170
0.916825800 0.420800890 0.241152940
0.917029780 0.170930050 0.241219440
0.668422640 0.420836540 0.241179470
0.416847550 0.921048230 0.240999850
0.416969130 0.673137770 0.245001430
0.166379730 0.921482900 0.241521580
0.667459240 0.671104780 0.241084450
0.520245000 0.310942990 0.323287130
0.434980880 0.470282870 0.333720210
0.521806350 0.768407300 0.418288460
0.259824950 0.901990720 0.371869190
0.426852130 0.392438910 0.320060350
0.502586240 0.794321630 0.385877350
0.472247160 0.576093520 0.369951250
0.274170040 0.809780470 0.371918560
0.437492940 0.715605230 0.354763150
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 7 7 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.012885220 -0.007439285 0.000000000 0.142857143 0.000000000 0.000000000
0.000000000 0.014878570 0.000000000 0.000000000 0.142857143 0.000000000
0.000000000 0.000000000 0.034420563 0.000000000 0.000000000 1.000000000
Length of vectors
0.014878570 0.014878570 0.034420563
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 25 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.142857 0.000000 0.000000 2.000000
0.142857 0.142857 0.000000 2.000000
0.000000 0.142857 0.000000 2.000000
0.285714 0.000000 0.000000 2.000000
0.285714 0.285714 0.000000 2.000000
0.000000 0.285714 0.000000 2.000000
0.428571 0.000000 0.000000 2.000000
0.428571 0.428571 0.000000 2.000000
0.000000 0.428571 0.000000 2.000000
0.285714 0.142857 0.000000 2.000000
0.142857 0.285714 0.000000 2.000000
-0.142857 0.142857 0.000000 2.000000
0.428571 0.142857 0.000000 2.000000
0.285714 0.428571 0.000000 2.000000
-0.142857 0.285714 0.000000 2.000000
0.285714 -0.142857 0.000000 2.000000
-0.142857 -0.428571 0.000000 2.000000
-0.428571 -0.285714 0.000000 2.000000
-0.428571 0.142857 0.000000 2.000000
0.428571 -0.428571 0.000000 2.000000
-0.142857 0.428571 0.000000 2.000000
-0.428571 0.285714 0.000000 2.000000
0.285714 -0.428571 0.000000 2.000000
-0.285714 0.285714 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.012885 -0.007439 0.000000 2.000000
0.012885 0.007439 0.000000 2.000000
0.000000 0.014879 0.000000 2.000000
0.025770 -0.014879 0.000000 2.000000
0.025770 0.014879 0.000000 2.000000
0.000000 0.029757 0.000000 2.000000
0.038656 -0.022318 0.000000 2.000000
0.038656 0.022318 0.000000 2.000000
0.000000 0.044636 0.000000 2.000000
0.025770 0.000000 0.000000 2.000000
0.012885 0.022318 0.000000 2.000000
-0.012885 0.022318 0.000000 2.000000
0.038656 -0.007439 0.000000 2.000000
0.025770 0.029757 0.000000 2.000000
-0.012885 0.037196 0.000000 2.000000
0.025770 -0.029757 0.000000 2.000000
-0.012885 -0.037196 0.000000 2.000000
-0.038656 -0.007439 0.000000 2.000000
-0.038656 0.037196 0.000000 2.000000
0.038656 -0.066954 0.000000 2.000000
-0.012885 0.052075 0.000000 2.000000
-0.038656 0.052075 0.000000 2.000000
0.025770 -0.059514 0.000000 2.000000
-0.025770 0.044636 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 25 k-points in BZ NKDIM = 25 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
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 4 4 1
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 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985184 1.861727 13.205633 0.970587
Thomas-Fermi vector in A = 2.116472
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 111
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
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052401000 0.000000000 0.000000000 0.034420563
length of vectors
11.086900000 11.086900001 29.052401000 0.104149991 0.104149991 0.034420563
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.020
0.01288522 -0.00743929 0.00000000 0.041
0.01288522 0.00743929 0.00000000 0.041
0.00000000 0.01487857 0.00000000 0.041
0.02577044 -0.01487857 0.00000000 0.041
0.02577044 0.01487857 0.00000000 0.041
0.00000000 0.02975714 0.00000000 0.041
0.03865566 -0.02231786 0.00000000 0.041
0.03865566 0.02231786 0.00000000 0.041
0.00000000 0.04463571 0.00000000 0.041
0.02577044 0.00000000 0.00000000 0.041
0.01288522 0.02231786 0.00000000 0.041
-0.01288522 0.02231786 0.00000000 0.041
0.03865566 -0.00743929 0.00000000 0.041
0.02577044 0.02975714 0.00000000 0.041
-0.01288522 0.03719643 0.00000000 0.041
0.02577044 -0.02975714 0.00000000 0.041
-0.01288522 -0.03719643 0.00000000 0.041
-0.03865566 -0.00743929 0.00000000 0.041
-0.03865566 0.03719643 0.00000000 0.041
0.03865566 -0.06695357 0.00000000 0.041
-0.01288522 0.05207500 0.00000000 0.041
-0.03865566 0.05207500 0.00000000 0.041
0.02577044 -0.05951428 0.00000000 0.041
-0.02577044 0.04463571 0.00000000 0.041
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.020
0.14285714 0.00000000 0.00000000 0.041
0.14285714 0.14285714 0.00000000 0.041
0.00000000 0.14285714 0.00000000 0.041
0.28571429 0.00000000 0.00000000 0.041
0.28571429 0.28571429 0.00000000 0.041
0.00000000 0.28571429 0.00000000 0.041
0.42857143 0.00000000 0.00000000 0.041
0.42857143 0.42857143 0.00000000 0.041
0.00000000 0.42857143 0.00000000 0.041
0.28571429 0.14285714 0.00000000 0.041
0.14285714 0.28571429 0.00000000 0.041
-0.14285714 0.14285714 0.00000000 0.041
0.42857143 0.14285714 0.00000000 0.041
0.28571429 0.42857143 0.00000000 0.041
-0.14285714 0.28571429 0.00000000 0.041
0.28571429 -0.14285714 0.00000000 0.041
-0.14285714 -0.42857143 0.00000000 0.041
-0.42857143 -0.28571429 0.00000000 0.041
-0.42857143 0.14285714 0.00000000 0.041
0.42857143 -0.42857143 0.00000000 0.041
-0.14285714 0.42857143 0.00000000 0.041
-0.42857143 0.28571429 0.00000000 0.041
0.28571429 -0.42857143 0.00000000 0.041
-0.28571429 0.28571429 0.00000000 0.041
position of ions in fractional coordinates (direct lattice)
0.66694649 0.67141149 0.00553248
0.41679021 0.92143850 0.00546889
0.41699841 0.67151513 0.00581896
0.16717962 0.92154805 0.00540536
0.91736128 0.42117544 0.00536536
0.91720273 0.17150807 0.00536773
0.66705159 0.42157997 0.00560851
0.16684917 0.17167939 0.00528275
0.91720562 0.92151516 0.00547697
0.91702084 0.67148596 0.00543638
0.66708054 0.92146044 0.00549560
0.16730629 0.67144244 0.00570493
0.66705719 0.17157677 0.00555137
0.41701241 0.42168698 0.00561216
0.41701509 0.17151479 0.00549763
0.16695054 0.42134677 0.00552062
0.75033161 0.75474703 0.08443967
0.74961534 0.50520874 0.08449488
0.50040102 0.75434950 0.08491993
0.00047366 0.50499862 0.08439166
0.50056828 0.00457875 0.08429419
0.25063905 0.25519972 0.08444981
0.25057368 0.00412563 0.08441642
0.00041824 0.25481687 0.08444729
0.49992483 0.50494630 0.08543597
0.25117231 0.75371156 0.08525358
0.25129442 0.50504020 0.08498957
0.00049869 0.75454487 0.08444292
0.74972141 0.25517353 0.08451141
0.75031421 0.00469547 0.08452698
0.50027690 0.25522720 0.08473514
0.00079463 0.00440783 0.08433249
0.33403027 0.33883610 0.16258103
0.08402613 0.58819708 0.16209216
0.08382817 0.33759317 0.16183965
0.83383588 0.58746282 0.16182603
0.58377530 0.08771254 0.16197834
0.58359341 0.83805062 0.16198769
0.33300601 0.08783393 0.16147949
0.83408234 0.83773020 0.16200957
0.58241843 0.58864845 0.16322867
0.58320861 0.33797512 0.16294333
0.33523135 0.58694120 0.16461221
0.83339569 0.33802231 0.16181359
0.33399910 0.83637717 0.16289606
0.08401623 0.08742462 0.16209265
0.08389309 0.83787511 0.16207777
0.83423264 0.08802142 0.16175610
0.41572350 0.42103970 0.24337170
0.41678370 0.16858605 0.24025804
0.16462642 0.42114185 0.24072353
0.66888463 0.16867725 0.24088827
0.16468360 0.67304781 0.24156739
0.91673082 0.92126664 0.24119534
0.91661740 0.67103812 0.24107909
0.66733748 0.92056577 0.24106605
0.16663394 0.17080297 0.24126417
0.91682580 0.42080089 0.24115294
0.91702978 0.17093005 0.24121944
0.66842264 0.42083654 0.24117947
0.41684755 0.92104823 0.24099985
0.41696913 0.67313777 0.24500143
0.16637973 0.92148290 0.24152158
0.66745924 0.67110478 0.24108445
0.52024500 0.31094299 0.32328713
0.43498088 0.47028287 0.33372021
0.52180635 0.76840730 0.41828846
0.25982495 0.90199072 0.37186919
0.42685213 0.39243891 0.32006035
0.50258624 0.79432163 0.38587735
0.47224716 0.57609352 0.36995125
0.27417004 0.80978047 0.37191856
0.43749294 0.71560523 0.35476315
position of ions in cartesian coordinates (Angst):
11.11630506 6.44658230 0.16073183
9.72885963 8.84722590 0.15888439
8.34573022 6.44757740 0.16905476
6.96205927 8.84827775 0.15703869
12.50545777 4.04393159 0.15587659
11.11968136 1.64674109 0.15594544
9.73254176 4.04781570 0.16294068
2.80153618 1.64838602 0.15347657
15.27734020 8.84796195 0.15911913
13.88926720 6.44729732 0.15793989
12.50392512 8.84743655 0.15966037
5.57701570 6.44687946 0.16574191
8.34672361 1.64740071 0.16128063
6.96097558 4.04884316 0.16304672
5.57418826 1.64680561 0.15971935
4.18667869 4.04557662 0.16038727
12.50275395 7.24673157 2.45317515
11.11150970 4.85078044 2.45477914
9.72959480 7.24291467 2.46712786
2.80468602 4.84876296 2.45178035
5.57513254 0.04396304 2.44894861
4.19349697 2.45030957 2.45346974
2.80095556 0.03961239 2.45249968
1.41720156 2.44663362 2.45339653
8.34176116 4.84826061 2.48212006
6.96288463 7.23678947 2.47682119
5.58574120 4.84916219 2.46915107
4.18831069 7.24479053 2.45326957
9.72662801 2.45005810 2.45525937
8.34468772 0.04508373 2.45571172
6.96135918 2.45057342 2.46175927
0.03324457 0.04232194 2.45006132
5.58168118 3.25334737 4.72336928
4.19223040 5.64759606 4.70916643
2.80082540 3.24141333 4.70183041
12.50122579 5.64054603 4.70143472
6.95848845 0.84217520 4.70585969
11.11593349 8.04657408 4.70613133
4.17890733 0.84334073 4.69136690
13.89130297 8.04349755 4.70676699
9.72035814 5.65192990 4.74218478
8.33952372 3.24508064 4.73389496
6.97035565 5.63553768 4.78237993
11.11358445 3.24553373 4.70107330
8.33942964 8.03050639 4.73252166
1.41611355 0.83941073 4.70918067
5.57483308 8.04488891 4.70874837
9.73699620 0.84514093 4.69940308
6.94309740 4.04262828 7.07053222
5.55538754 1.61868521 6.98007292
4.15977544 4.04360908 6.99359652
8.35091091 1.61956087 6.99838262
5.55683749 6.46229348 7.01811268
15.27069848 8.84557578 7.00730374
13.88231172 6.44299737 7.00392640
12.50181422 8.83884635 7.00354755
2.79429155 1.63997104 7.00930341
12.49744466 4.04033534 7.00607192
11.11455965 1.64119121 7.00800390
9.74362129 4.04067763 7.00684268
9.72733191 8.84347871 7.00162428
8.35440062 6.46315724 7.11787979
6.95282981 8.84765221 7.01678179
11.12028964 6.44363741 7.00408212
7.49160121 2.98553064 9.39226734
7.42957909 4.51543840 9.69537336
10.04484227 7.37789116 12.15228407
7.88079369 8.66049732 10.80369283
6.90793236 3.76801673 9.29852163
9.97540562 7.62670856 11.21066351
8.42930266 5.53138328 10.74797207
7.52867336 7.77513719 10.80512714
8.81736229 6.87091013 10.30672129
--------------------------------------------------------------------------------------------------------
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 277703. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 55172. kBytes
fftplans : 13817. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 162355. 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 674.0000000 magnetization 73.0000000
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 : 44936
total energy-change (2. order) : 0.4223343E+04 (-0.2539990E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403642.96318658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76382389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00054092
eigenvalues EBANDS = 2467.69519918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.34301322 eV
energy without entropy = 4223.34247230 energy(sigma->0) = 4223.34283291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54976
total energy-change (2. order) :-0.4327351E+04 (-0.3925615E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403642.96318658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76382389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00042197
eigenvalues EBANDS = -1859.65552382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.00782873 eV
energy without entropy = -104.00825070 energy(sigma->0) = -104.00796939
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51504
total energy-change (2. order) :-0.3220091E+03 (-0.3013813E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403642.96318658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76382389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00843667
eigenvalues EBANDS = -2181.67260664
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.01689686 eV
energy without entropy = -426.02533352 energy(sigma->0) = -426.01970908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54776
total energy-change (2. order) :-0.8464456E+01 (-0.8347768E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403642.96318658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76382389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00957834
eigenvalues EBANDS = -2190.13820457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.48135311 eV
energy without entropy = -434.49093146 energy(sigma->0) = -434.48454590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 56688
total energy-change (2. order) :-0.2915147E+00 (-0.2900620E+00)
number of electron 674.0000008 magnetization 69.8553145
augmentation part 188.7419629 magnetization 54.0273505
Broyden mixing:
rms(total) = 0.99760E+01 rms(broyden)= 0.99756E+01
rms(prec ) = 0.10042E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403642.96318658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.76382389
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00960348
eigenvalues EBANDS = -2190.42974443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.77286784 eV
energy without entropy = -434.78247131 energy(sigma->0) = -434.77606900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 48534
total energy-change (2. order) : 0.5581983E+02 (-0.1115656E+02)
number of electron 674.0000009 magnetization 66.2671980
augmentation part 198.4435600 magnetization 49.7140668
Broyden mixing:
rms(total) = 0.67207E+01 rms(broyden)= 0.67205E+01
rms(prec ) = 0.69058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0584
1.0584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -402951.62814197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.55624369
PAW double counting = 52100.94816594 -50392.32934339
entropy T*S EENTRO = 0.00652792
eigenvalues EBANDS = -2744.50120072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.95303642 eV
energy without entropy = -378.95956434 energy(sigma->0) = -378.95521240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49425
total energy-change (2. order) :-0.1110556E+03 (-0.1545210E+02)
number of electron 674.0000009 magnetization 63.1234095
augmentation part 194.9559714 magnetization 50.4132831
Broyden mixing:
rms(total) = 0.88934E+01 rms(broyden)= 0.88932E+01
rms(prec ) = 0.99043E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8950
1.4297 0.3604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403808.36981482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.27922295
PAW double counting = 57213.06055459 -55550.60432728
entropy T*S EENTRO = -0.00607746
eigenvalues EBANDS = -1939.36290021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -490.00863013 eV
energy without entropy = -490.00255267 energy(sigma->0) = -490.00660431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 48768
total energy-change (2. order) : 0.1124569E+03 (-0.5884401E+01)
number of electron 674.0000009 magnetization 60.9280771
augmentation part 201.7274233 magnetization 45.8807557
Broyden mixing:
rms(total) = 0.30217E+01 rms(broyden)= 0.30215E+01
rms(prec ) = 0.34698E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
1.9183 0.6415 0.3211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403203.91121227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.60873214
PAW double counting = 60429.27853629 -58801.48956648
entropy T*S EENTRO = -0.00109782
eigenvalues EBANDS = -2403.03179122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.55168725 eV
energy without entropy = -377.55058943 energy(sigma->0) = -377.55132131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51091
total energy-change (2. order) :-0.6854645E+02 (-0.3645474E+01)
number of electron 674.0000009 magnetization 59.1341491
augmentation part 199.2088178 magnetization 46.1054057
Broyden mixing:
rms(total) = 0.70792E+01 rms(broyden)= 0.70791E+01
rms(prec ) = 0.94772E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8467
2.1463 0.7526 0.3160 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403247.96970135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.84867565
PAW double counting = 61343.72556142 -59719.67481091
entropy T*S EENTRO = 0.00673994
eigenvalues EBANDS = -2423.02931120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -446.09813436 eV
energy without entropy = -446.10487430 energy(sigma->0) = -446.10038100
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51002
total energy-change (2. order) : 0.6453251E+02 (-0.1737501E+01)
number of electron 674.0000009 magnetization 57.8937065
augmentation part 201.3448549 magnetization 41.4388191
Broyden mixing:
rms(total) = 0.34179E+01 rms(broyden)= 0.34176E+01
rms(prec ) = 0.39446E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7543
2.2144 0.7882 0.3207 0.3207 0.1272
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403279.96898016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.64747404
PAW double counting = 62016.06350651 -60396.91642476
entropy T*S EENTRO = -0.00051534
eigenvalues EBANDS = -2323.38539994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.56562755 eV
energy without entropy = -381.56511220 energy(sigma->0) = -381.56545576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 48757
total energy-change (2. order) : 0.1008166E+02 (-0.4685605E+00)
number of electron 674.0000009 magnetization 56.9256083
augmentation part 201.1385919 magnetization 41.3764978
Broyden mixing:
rms(total) = 0.17002E+01 rms(broyden)= 0.17001E+01
rms(prec ) = 0.19103E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7050
2.0588 0.7017 0.7017 0.3227 0.3227 0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403324.72596821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.40774554
PAW double counting = 62277.06486502 -60659.24983491
entropy T*S EENTRO = 0.01061663
eigenvalues EBANDS = -2266.98610674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.48397057 eV
energy without entropy = -371.49458720 energy(sigma->0) = -371.48750944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51139
total energy-change (2. order) :-0.5283505E+01 (-0.3987514E+00)
number of electron 674.0000009 magnetization 55.6988798
augmentation part 200.9637864 magnetization 40.0695382
Broyden mixing:
rms(total) = 0.16427E+01 rms(broyden)= 0.16427E+01
rms(prec ) = 0.17527E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6752
2.0286 0.8056 0.8056 0.4040 0.2798 0.2798 0.1229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403323.54640470
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.78148388
PAW double counting = 61956.08790468 -60334.11563109
entropy T*S EENTRO = -0.00114893
eigenvalues EBANDS = -2273.96839165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.76747571 eV
energy without entropy = -376.76632678 energy(sigma->0) = -376.76709273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50792
total energy-change (2. order) :-0.1365601E+01 (-0.1473551E+00)
number of electron 674.0000009 magnetization 53.2161124
augmentation part 200.7744996 magnetization 37.7157356
Broyden mixing:
rms(total) = 0.12961E+01 rms(broyden)= 0.12961E+01
rms(prec ) = 0.13871E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6944
2.1712 0.9983 0.6903 0.6903 0.3369 0.3369 0.1228 0.2082
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403347.62276454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.65033741
PAW double counting = 61914.14215528 -60291.21546513
entropy T*S EENTRO = 0.00672945
eigenvalues EBANDS = -2251.08878136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.13307678 eV
energy without entropy = -378.13980623 energy(sigma->0) = -378.13531993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 50452
total energy-change (2. order) :-0.2188890E+01 (-0.8143782E-01)
number of electron 674.0000009 magnetization 50.4863694
augmentation part 200.5209166 magnetization 35.5461435
Broyden mixing:
rms(total) = 0.93351E+00 rms(broyden)= 0.93348E+00
rms(prec ) = 0.96046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7005
2.1808 1.1273 0.7832 0.7832 0.4566 0.3223 0.3223 0.1228 0.2061
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403413.48915981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.59332669
PAW double counting = 62173.59254660 -60552.98714336
entropy T*S EENTRO = 0.01322649
eigenvalues EBANDS = -2183.03947506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.32196634 eV
energy without entropy = -380.33519283 energy(sigma->0) = -380.32637517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52001
total energy-change (2. order) :-0.3410560E+01 (-0.6975301E-01)
number of electron 674.0000009 magnetization 46.2629393
augmentation part 200.3708623 magnetization 31.6835713
Broyden mixing:
rms(total) = 0.85951E+00 rms(broyden)= 0.85949E+00
rms(prec ) = 0.90630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7353
1.8768 1.8768 1.0633 0.6044 0.6044 0.3375 0.3375 0.3263 0.1228 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403462.91797046
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.37811478
PAW double counting = 62168.56317637 -60548.08446646
entropy T*S EENTRO = 0.00821446
eigenvalues EBANDS = -2134.67430682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.73252602 eV
energy without entropy = -383.74074048 energy(sigma->0) = -383.73526417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 57726
total energy-change (2. order) :-0.5880980E+01 (-0.1620746E+00)
number of electron 674.0000009 magnetization 40.9475995
augmentation part 200.2146325 magnetization 27.3800522
Broyden mixing:
rms(total) = 0.84902E+00 rms(broyden)= 0.84901E+00
rms(prec ) = 0.89345E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7896
2.3366 2.3366 1.0965 0.5849 0.5509 0.5509 0.3224 0.3224 0.1228 0.2025
0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403500.67029531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.92474158
PAW double counting = 61905.39197817 -60282.92540635
entropy T*S EENTRO = 0.00568904
eigenvalues EBANDS = -2101.33492516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.61350592 eV
energy without entropy = -389.61919496 energy(sigma->0) = -389.61540227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 60196
total energy-change (2. order) :-0.5409455E+01 (-0.2228843E+00)
number of electron 674.0000009 magnetization 35.7032864
augmentation part 200.1088927 magnetization 23.4524268
Broyden mixing:
rms(total) = 0.70929E+00 rms(broyden)= 0.70927E+00
rms(prec ) = 0.73752E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8589
2.8583 2.8583 1.0872 0.7485 0.6078 0.6078 0.3272 0.3272 0.3281 0.1228
0.2037 0.2299
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403535.84884716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.84550374
PAW double counting = 61642.74485341 -60018.47685485
entropy T*S EENTRO = 0.00545771
eigenvalues EBANDS = -2070.28778569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.02296074 eV
energy without entropy = -395.02841845 energy(sigma->0) = -395.02477998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 60581
total energy-change (2. order) :-0.4090137E+01 (-0.2151428E+00)
number of electron 674.0000009 magnetization 31.9498411
augmentation part 200.0987537 magnetization 21.0387079
Broyden mixing:
rms(total) = 0.76606E+00 rms(broyden)= 0.76605E+00
rms(prec ) = 0.81936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8840
3.9944 2.4227 0.9970 0.9970 0.5922 0.5922 0.3817 0.3411 0.3411 0.1228
0.2970 0.2006 0.2126
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403555.87196771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.68302964
PAW double counting = 61521.23496420 -59896.41885036
entropy T*S EENTRO = 0.00574765
eigenvalues EBANDS = -2052.74073336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.11309784 eV
energy without entropy = -399.11884549 energy(sigma->0) = -399.11501372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 57775
total energy-change (2. order) :-0.2639090E+01 (-0.1247489E+00)
number of electron 674.0000009 magnetization 27.3937543
augmentation part 200.0902413 magnetization 17.5490481
Broyden mixing:
rms(total) = 0.64588E+00 rms(broyden)= 0.64587E+00
rms(prec ) = 0.68976E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9904
5.5065 2.1175 1.2752 1.2752 0.6222 0.6222 0.6356 0.3634 0.3278 0.3278
0.1228 0.2603 0.2047 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403563.74204182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.95439742
PAW double counting = 61552.10397900 -59927.92710866
entropy T*S EENTRO = 0.00213821
eigenvalues EBANDS = -2045.13826431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.75218805 eV
energy without entropy = -401.75432626 energy(sigma->0) = -401.75290079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 60723
total energy-change (2. order) :-0.4390566E+01 (-0.1878547E+00)
number of electron 674.0000009 magnetization 22.7397261
augmentation part 200.0687648 magnetization 14.4737794
Broyden mixing:
rms(total) = 0.48112E+00 rms(broyden)= 0.48111E+00
rms(prec ) = 0.50202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1016
7.3946 1.8887 1.5333 1.5333 0.6400 0.6400 0.6733 0.4442 0.3264 0.3264
0.3407 0.1228 0.2543 0.2050 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403561.35545753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.34525350
PAW double counting = 61668.02076727 -60045.33270058
entropy T*S EENTRO = -0.00046130
eigenvalues EBANDS = -2046.81486744
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.14275398 eV
energy without entropy = -406.14229268 energy(sigma->0) = -406.14260021
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 60861
total energy-change (2. order) :-0.4363424E+01 (-0.1568460E+00)
number of electron 674.0000009 magnetization 18.5866086
augmentation part 200.1172597 magnetization 11.7924458
Broyden mixing:
rms(total) = 0.42411E+00 rms(broyden)= 0.42410E+00
rms(prec ) = 0.44742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2393
9.8824 1.9241 1.9241 1.4293 0.6610 0.6610 0.6802 0.6244 0.3587 0.3285
0.3285 0.1228 0.2681 0.2318 0.2039 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403541.39580022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52245731
PAW double counting = 61674.60221500 -60052.41599336
entropy T*S EENTRO = 0.00363782
eigenvalues EBANDS = -2066.81740674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50617808 eV
energy without entropy = -410.50981589 energy(sigma->0) = -410.50739068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 58452
total energy-change (2. order) :-0.2228682E+01 (-0.9253406E-01)
number of electron 674.0000009 magnetization 15.2764489
augmentation part 200.1804231 magnetization 9.5977664
Broyden mixing:
rms(total) = 0.36947E+00 rms(broyden)= 0.36946E+00
rms(prec ) = 0.39618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3333
12.0508 1.9630 1.9630 1.5337 0.6732 0.6732 0.7166 0.7166 0.3949 0.3285
0.3285 0.3405 0.1228 0.2590 0.2064 0.2025 0.1935
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403511.03073415
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.48947461
PAW double counting = 61631.73400668 -60009.44173285
entropy T*S EENTRO = 0.00617730
eigenvalues EBANDS = -2097.48676356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.73485987 eV
energy without entropy = -412.74103717 energy(sigma->0) = -412.73691897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 56271
total energy-change (2. order) :-0.1268884E+01 (-0.4659838E-01)
number of electron 674.0000009 magnetization 13.6570082
augmentation part 200.2014905 magnetization 8.7974715
Broyden mixing:
rms(total) = 0.29147E+00 rms(broyden)= 0.29147E+00
rms(prec ) = 0.32651E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4179
13.9299 2.0028 2.0028 1.7260 0.8359 0.8359 0.6241 0.6241 0.6336 0.3286
0.3286 0.3655 0.1228 0.3130 0.2543 0.2048 0.2013 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403478.07097238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.14756584
PAW double counting = 61601.13453304 -59978.62487308
entropy T*S EENTRO = 0.00598536
eigenvalues EBANDS = -2130.59069441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.00374353 eV
energy without entropy = -414.00972889 energy(sigma->0) = -414.00573865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52945
total energy-change (2. order) :-0.6925593E+00 (-0.1307055E-01)
number of electron 674.0000009 magnetization 12.2168901
augmentation part 200.1727772 magnetization 7.7787474
Broyden mixing:
rms(total) = 0.21935E+00 rms(broyden)= 0.21934E+00
rms(prec ) = 0.24050E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4683
15.3615 2.1237 2.1237 1.7936 0.9522 0.9522 0.6222 0.6222 0.6625 0.4052
0.3679 0.3274 0.3274 0.1228 0.2851 0.2562 0.2045 0.2014 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403450.77378149
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.26521552
PAW double counting = 61629.66050867 -60007.29044706
entropy T*S EENTRO = 0.00579535
eigenvalues EBANDS = -2157.55830589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69630280 eV
energy without entropy = -414.70209815 energy(sigma->0) = -414.69823458
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52930
total energy-change (2. order) :-0.6557444E+00 (-0.7400738E-02)
number of electron 674.0000009 magnetization 10.6418281
augmentation part 200.1837363 magnetization 6.5582817
Broyden mixing:
rms(total) = 0.13802E+00 rms(broyden)= 0.13802E+00
rms(prec ) = 0.14496E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5357
17.0268 2.2350 2.2350 1.9505 1.0845 1.0845 0.6373 0.6373 0.6761 0.5725
0.3282 0.3282 0.3682 0.1228 0.3256 0.2542 0.2542 0.2041 0.2013 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403417.93033740
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32829379
PAW double counting = 61661.90713005 -60039.79298665
entropy T*S EENTRO = 0.00541009
eigenvalues EBANDS = -2189.86426915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35204717 eV
energy without entropy = -415.35745726 energy(sigma->0) = -415.35385053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54876
total energy-change (2. order) :-0.6116819E+00 (-0.6936074E-02)
number of electron 674.0000009 magnetization 9.9493349
augmentation part 200.2302781 magnetization 6.2494846
Broyden mixing:
rms(total) = 0.13622E+00 rms(broyden)= 0.13622E+00
rms(prec ) = 0.14884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5170
17.6026 2.2932 2.2932 1.9737 1.1213 1.1213 0.6439 0.6439 0.6734 0.6027
0.3281 0.3281 0.3695 0.3695 0.1228 0.2936 0.2550 0.2299 0.2044 0.2009
0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403374.28053921
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.45198499
PAW double counting = 61667.93924540 -60045.94053547
entropy T*S EENTRO = 0.00334818
eigenvalues EBANDS = -2233.13194503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96372905 eV
energy without entropy = -415.96707723 energy(sigma->0) = -415.96484511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 52188
total energy-change (2. order) :-0.1311100E+00 (-0.2004436E-02)
number of electron 674.0000009 magnetization 9.1315904
augmentation part 200.2515539 magnetization 5.5665131
Broyden mixing:
rms(total) = 0.10938E+00 rms(broyden)= 0.10937E+00
rms(prec ) = 0.12011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5227
18.2907 2.4494 2.4494 1.8339 1.2087 1.2087 0.6386 0.6386 0.7069 0.7069
0.6076 0.3283 0.3283 0.3689 0.1228 0.3237 0.2565 0.2565 0.2044 0.2010
0.1865 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403353.74570628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.21018605
PAW double counting = 61667.79841076 -60045.82810554
entropy T*S EENTRO = 0.00329003
eigenvalues EBANDS = -2253.52762620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.09483908 eV
energy without entropy = -416.09812911 energy(sigma->0) = -416.09593575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53886
total energy-change (2. order) :-0.1779404E+00 (-0.1852750E-02)
number of electron 674.0000009 magnetization 7.8437703
augmentation part 200.2678422 magnetization 4.4582711
Broyden mixing:
rms(total) = 0.87704E-01 rms(broyden)= 0.87702E-01
rms(prec ) = 0.96175E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5526
19.1142 3.1601 2.2631 1.6528 1.6528 1.1445 0.9210 0.7807 0.6310 0.6310
0.6292 0.3845 0.3845 0.3280 0.3280 0.1228 0.3098 0.2527 0.2527 0.2043
0.2012 0.1866 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403328.03303433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90759743
PAW double counting = 61675.22063193 -60053.33141880
entropy T*S EENTRO = 0.00225720
eigenvalues EBANDS = -2279.03352499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27277945 eV
energy without entropy = -416.27503665 energy(sigma->0) = -416.27353185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 58674
total energy-change (2. order) :-0.1989941E+00 (-0.3434611E-02)
number of electron 674.0000009 magnetization 7.2710323
augmentation part 200.2805245 magnetization 4.1641762
Broyden mixing:
rms(total) = 0.77349E-01 rms(broyden)= 0.77347E-01
rms(prec ) = 0.86128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5745
19.6856 3.7436 2.0469 2.0469 1.6269 1.2726 0.9039 0.9039 0.6355 0.6355
0.6096 0.6096 0.1228 0.3282 0.3282 0.3612 0.3518 0.3029 0.2546 0.2516
0.2042 0.2012 0.1866 0.1733
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403286.26915462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52012908
PAW double counting = 61692.99584075 -60071.23296695
entropy T*S EENTRO = 0.00067053
eigenvalues EBANDS = -2320.48100446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47177357 eV
energy without entropy = -416.47244410 energy(sigma->0) = -416.47199708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54601
total energy-change (2. order) :-0.4086348E-01 (-0.1139521E-02)
number of electron 674.0000009 magnetization 6.9689034
augmentation part 200.2811318 magnetization 3.9768023
Broyden mixing:
rms(total) = 0.84375E-01 rms(broyden)= 0.84373E-01
rms(prec ) = 0.93185E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5680
20.0131 4.0944 2.1966 2.1966 1.5332 1.3673 0.9519 0.9519 0.6375 0.6375
0.6449 0.6449 0.3669 0.3669 0.3281 0.3281 0.1228 0.3072 0.2571 0.2524
0.2345 0.2042 0.2012 0.1865 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403266.95327678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43407885
PAW double counting = 61688.46958069 -60066.63316542
entropy T*S EENTRO = 0.00003149
eigenvalues EBANDS = -2339.82459799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.51263705 eV
energy without entropy = -416.51266854 energy(sigma->0) = -416.51264754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53486
total energy-change (2. order) :-0.3939864E-01 (-0.5277267E-03)
number of electron 674.0000009 magnetization 6.7684400
augmentation part 200.2792640 magnetization 3.8285197
Broyden mixing:
rms(total) = 0.67077E-01 rms(broyden)= 0.67076E-01
rms(prec ) = 0.72784E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5632
20.2860 4.3726 2.3203 2.3203 1.6268 1.3272 0.9953 0.9953 0.6340 0.6340
0.7002 0.7002 0.4780 0.3280 0.3280 0.3762 0.1228 0.3435 0.3053 0.2532
0.2532 0.2043 0.2012 0.1866 0.1726 0.1788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403256.65709975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38903178
PAW double counting = 61681.83183614 -60059.90770596
entropy T*S EENTRO = -0.00051966
eigenvalues EBANDS = -2350.20229033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.55203569 eV
energy without entropy = -416.55151603 energy(sigma->0) = -416.55186247
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53444
total energy-change (2. order) :-0.5151992E-01 (-0.3250516E-03)
number of electron 674.0000009 magnetization 6.4897931
augmentation part 200.2760679 magnetization 3.5695147
Broyden mixing:
rms(total) = 0.48450E-01 rms(broyden)= 0.48449E-01
rms(prec ) = 0.50766E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5670
20.5287 4.7312 2.4375 2.4375 1.8136 1.2255 1.2255 0.9223 0.9223 0.6315
0.6315 0.6912 0.5656 0.3281 0.3281 0.3667 0.3667 0.1228 0.3146 0.2791
0.2545 0.2508 0.2042 0.2012 0.1866 0.1742 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403250.40150516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34403349
PAW double counting = 61677.80387832 -60055.81697037
entropy T*S EENTRO = -0.00051725
eigenvalues EBANDS = -2356.52718676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.60355560 eV
energy without entropy = -416.60303836 energy(sigma->0) = -416.60338319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 56068
total energy-change (2. order) :-0.3155438E-01 (-0.3584850E-03)
number of electron 674.0000009 magnetization 6.4022539
augmentation part 200.2711668 magnetization 3.5075125
Broyden mixing:
rms(total) = 0.32068E-01 rms(broyden)= 0.32067E-01
rms(prec ) = 0.33532E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5694
20.6618 5.0958 2.5387 2.5387 1.8187 1.3942 1.3942 0.9277 0.9277 0.7379
0.6332 0.6332 0.5610 0.5610 0.3281 0.3281 0.3653 0.3653 0.1228 0.3090
0.2615 0.2526 0.2526 0.2042 0.2012 0.1866 0.1738 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403241.77730220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31270007
PAW double counting = 61678.18384932 -60056.16518763
entropy T*S EENTRO = -0.00070591
eigenvalues EBANDS = -2365.18317573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63510998 eV
energy without entropy = -416.63440407 energy(sigma->0) = -416.63487468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53070
total energy-change (2. order) :-0.3181924E-01 (-0.1321922E-03)
number of electron 674.0000009 magnetization 6.3347165
augmentation part 200.2665216 magnetization 3.4244907
Broyden mixing:
rms(total) = 0.24279E-01 rms(broyden)= 0.24278E-01
rms(prec ) = 0.25729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5784
20.7694 5.6401 2.6200 2.6200 1.9219 1.5471 1.5471 0.9561 0.9561 0.8445
0.6330 0.6330 0.6322 0.5995 0.3281 0.3281 0.3739 0.3739 0.1228 0.3311
0.3040 0.2579 0.2503 0.2503 0.2042 0.2012 0.1866 0.1738 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403237.74920807
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29478948
PAW double counting = 61675.54752910 -60053.48622759
entropy T*S EENTRO = -0.00057386
eigenvalues EBANDS = -2369.26795038
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.66692922 eV
energy without entropy = -416.66635536 energy(sigma->0) = -416.66673793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53621
total energy-change (2. order) :-0.9366718E-01 (-0.8638701E-04)
number of electron 674.0000009 magnetization 6.3211126
augmentation part 200.2649898 magnetization 3.3864489
Broyden mixing:
rms(total) = 0.17466E-01 rms(broyden)= 0.17466E-01
rms(prec ) = 0.18129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5729
20.8055 6.1357 2.6207 2.6207 1.8441 1.8441 1.4601 1.0336 1.0336 0.7783
0.7783 0.6324 0.6324 0.5718 0.5718 0.3281 0.3281 0.3667 0.3667 0.1228
0.3210 0.3022 0.2557 0.2505 0.2486 0.2042 0.2012 0.1866 0.1738 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403233.57978190
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21430648
PAW double counting = 61673.20877394 -60051.12467362
entropy T*S EENTRO = -0.00037237
eigenvalues EBANDS = -2373.47356104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76059640 eV
energy without entropy = -416.76022404 energy(sigma->0) = -416.76047228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 53039
total energy-change (2. order) :-0.9825278E-01 (-0.5319774E-04)
number of electron 674.0000009 magnetization 6.3060573
augmentation part 200.2641223 magnetization 3.3478252
Broyden mixing:
rms(total) = 0.16883E-01 rms(broyden)= 0.16883E-01
rms(prec ) = 0.17816E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5723
20.8332 6.6687 2.6163 2.6163 1.9835 1.9835 1.3220 1.3220 1.1049 0.8513
0.8513 0.6323 0.6323 0.5975 0.5975 0.3281 0.3281 0.3728 0.3728 0.1228
0.3387 0.3075 0.2748 0.2521 0.2521 0.2475 0.2042 0.2012 0.1866 0.1737
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403231.21324185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12320778
PAW double counting = 61672.49980652 -60050.41300754
entropy T*S EENTRO = -0.00017530
eigenvalues EBANDS = -2375.85015088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.85884918 eV
energy without entropy = -416.85867388 energy(sigma->0) = -416.85879075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55323
total energy-change (2. order) :-0.1049380E+00 (-0.6360013E-04)
number of electron 674.0000009 magnetization 6.3011133
augmentation part 200.2649530 magnetization 3.3264598
Broyden mixing:
rms(total) = 0.17863E-01 rms(broyden)= 0.17862E-01
rms(prec ) = 0.19458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5843
20.8778 7.3843 2.8100 2.8100 2.2355 1.9057 1.4548 1.4548 1.0308 0.8839
0.8839 0.6326 0.6326 0.6058 0.6058 0.4650 0.1228 0.3281 0.3281 0.3657
0.3657 0.3225 0.3020 0.2547 0.2510 0.2495 0.1866 0.2042 0.2012 0.2026
0.1738 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403228.97854641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.01897195
PAW double counting = 61673.63825758 -60051.57344944
entropy T*S EENTRO = -0.00006508
eigenvalues EBANDS = -2378.06366788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96378718 eV
energy without entropy = -416.96372209 energy(sigma->0) = -416.96376548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 54517
total energy-change (2. order) :-0.5125535E-01 (-0.4182782E-04)
number of electron 674.0000009 magnetization 6.3043370
augmentation part 200.2655055 magnetization 3.3152370
Broyden mixing:
rms(total) = 0.12834E-01 rms(broyden)= 0.12833E-01
rms(prec ) = 0.13905E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6157
20.9643 8.6258 3.1056 3.1056 2.3931 1.7126 1.5556 1.5556 1.0495 0.8982
0.8982 0.6327 0.6327 0.6932 0.6187 0.5800 0.3281 0.3281 0.3693 0.3693
0.1228 0.3404 0.3068 0.2760 0.2557 0.2500 0.2486 0.2042 0.2012 0.1866
0.1738 0.1670 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403227.88668144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.96756299
PAW double counting = 61674.61168626 -60052.56516141
entropy T*S EENTRO = 0.00003801
eigenvalues EBANDS = -2379.13719904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01504252 eV
energy without entropy = -417.01508053 energy(sigma->0) = -417.01505519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55880
total energy-change (2. order) :-0.2722319E-01 (-0.3734660E-04)
number of electron 674.0000009 magnetization 6.3060406
augmentation part 200.2659483 magnetization 3.2998918
Broyden mixing:
rms(total) = 0.82609E-02 rms(broyden)= 0.82605E-02
rms(prec ) = 0.88037E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6211
21.0171 9.4324 3.2320 3.2320 2.4713 1.7447 1.7447 1.2406 1.2406 0.8953
0.8953 0.8002 0.6327 0.6327 0.6136 0.5947 0.4315 0.3281 0.3281 0.3694
0.3694 0.1228 0.3273 0.3043 0.2664 0.2543 0.2513 0.2460 0.2042 0.2012
0.1866 0.1737 0.1671 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403227.61784799
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.94338173
PAW double counting = 61675.11201097 -60053.07982014
entropy T*S EENTRO = 0.00021008
eigenvalues EBANDS = -2379.39491247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04226572 eV
energy without entropy = -417.04247580 energy(sigma->0) = -417.04233574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 55831
total energy-change (2. order) :-0.1362397E-01 (-0.3245105E-04)
number of electron 674.0000009 magnetization 6.3145192
augmentation part 200.2662431 magnetization 3.2989807
Broyden mixing:
rms(total) = 0.67019E-02 rms(broyden)= 0.67016E-02
rms(prec ) = 0.72819E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6288
21.0271 10.0367 3.2973 3.2973 2.5925 1.8627 1.8627 1.2904 1.2904 0.9513
0.9513 0.8092 0.6329 0.6329 0.6732 0.6118 0.5804 0.1228 0.3281 0.3281
0.3736 0.3736 0.3543 0.3165 0.3022 0.2593 0.2533 0.2518 0.2448 0.2042
0.2012 0.1866 0.1737 0.1670 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403227.81841306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93282385
PAW double counting = 61675.54845113 -60053.52891494
entropy T*S EENTRO = 0.00029598
eigenvalues EBANDS = -2379.18484476
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05588969 eV
energy without entropy = -417.05618567 energy(sigma->0) = -417.05598835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51865
total energy-change (2. order) :-0.6761781E-02 (-0.2623185E-04)
number of electron 674.0000009 magnetization 6.3255596
augmentation part 200.2661778 magnetization 3.3009458
Broyden mixing:
rms(total) = 0.53800E-02 rms(broyden)= 0.53798E-02
rms(prec ) = 0.60322E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6332
20.9896 10.5292 3.4182 3.4182 2.5933 1.9808 1.9808 1.3820 1.3820 0.9908
0.9908 0.7898 0.7898 0.6328 0.6328 0.5982 0.5982 0.5068 0.1228 0.3281
0.3281 0.3767 0.3559 0.3559 0.3149 0.3014 0.2583 0.2543 0.2508 0.2451
0.2042 0.2012 0.1866 0.1737 0.1670 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403228.60845577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93232554
PAW double counting = 61674.75322540 -60052.73507282
entropy T*S EENTRO = 0.00038960
eigenvalues EBANDS = -2378.39977553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06265147 eV
energy without entropy = -417.06304107 energy(sigma->0) = -417.06278134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 49027
total energy-change (2. order) :-0.3430930E-02 (-0.1526338E-04)
number of electron 674.0000009 magnetization 6.3381634
augmentation part 200.2658506 magnetization 3.3058630
Broyden mixing:
rms(total) = 0.40912E-02 rms(broyden)= 0.40910E-02
rms(prec ) = 0.47036E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6388
20.9382 11.0097 4.3037 2.8641 2.5877 2.5877 1.6094 1.4744 1.4744 1.0372
1.0372 0.8510 0.8510 0.6328 0.6328 0.6064 0.6064 0.6006 0.1228 0.3281
0.3281 0.3901 0.3635 0.3635 0.3282 0.3056 0.2952 0.2578 0.2531 0.2517
0.2446 0.2042 0.2012 0.1866 0.1737 0.1670 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403229.42637033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93477742
PAW double counting = 61673.40190788 -60051.37625880
entropy T*S EENTRO = 0.00046774
eigenvalues EBANDS = -2377.59531842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06608240 eV
energy without entropy = -417.06655014 energy(sigma->0) = -417.06623831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 46659
total energy-change (2. order) :-0.2257909E-02 (-0.1111133E-04)
number of electron 674.0000009 magnetization 6.3459271
augmentation part 200.2652196 magnetization 3.3056326
Broyden mixing:
rms(total) = 0.22014E-02 rms(broyden)= 0.22011E-02
rms(prec ) = 0.25347E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6405
20.9029 11.3348 4.7518 2.7398 2.7017 2.7017 1.6282 1.6282 1.2580 1.2580
0.9898 0.8972 0.8972 0.6328 0.6328 0.6838 0.6191 0.6191 0.5632 0.1228
0.3281 0.3281 0.3721 0.3721 0.3577 0.3230 0.3039 0.2852 0.2570 0.2535
0.2511 0.2446 0.2042 0.2012 0.1866 0.1737 0.1670 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353157.39147922
-Hartree energ DENC = -403230.26056669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93815489
PAW double counting = 61671.93648458 -60049.89860480
entropy T*S EENTRO = 0.00054192
eigenvalues EBANDS = -2376.77906232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06834031 eV
energy without entropy = -417.06888223 energy(sigma->0) = -417.06852095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------