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 2022.11.29 00:38:24
running on 128 total cores
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 1 cores, 128 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
PREC = Accurate
EDIFF = 1.0e-05
EDIFFG = -1.0e-02
SYSTEM = 1
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 100
ALGO = Fast
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 100
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.01
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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.666 0.662 0.003- 11 2.77 2 2.77 3 2.77 10 2.77 7 2.77 5 2.77 18 2.80 19 2.80
17 2.80
2 0.416 0.912 0.003- 4 2.77 11 2.77 15 2.77 1 2.77 3 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.416 0.662 0.003- 12 2.77 14 2.77 7 2.77 4 2.77 1 2.77 2 2.77 26 2.80 19 2.80
25 2.81
4 0.166 0.912 0.003- 2 2.77 6 2.77 12 2.77 3 2.77 9 2.77 8 2.77 23 2.80 32 2.80
26 2.81
5 0.916 0.411 0.003- 8 2.77 16 2.77 6 2.77 10 2.77 1 2.77 7 2.77 18 2.80 20 2.80
24 2.80
6 0.916 0.162 0.003- 8 2.77 5 2.77 4 2.77 9 2.77 7 2.77 13 2.77 32 2.80 24 2.80
29 2.80
7 0.666 0.412 0.003- 14 2.77 13 2.77 3 2.77 1 2.77 6 2.77 5 2.77 18 2.80 29 2.80
25 2.81
8 0.166 0.162 0.003- 5 2.77 16 2.77 6 2.77 15 2.77 4 2.77 2 2.77 23 2.80 24 2.80
22 2.81
9 0.916 0.912 0.003- 12 2.77 11 2.77 10 2.77 4 2.77 13 2.77 6 2.77 32 2.80 28 2.80
30 2.80
10 0.916 0.662 0.003- 5 2.77 16 2.77 1 2.77 9 2.77 11 2.77 12 2.77 20 2.80 28 2.80
17 2.80
11 0.666 0.912 0.003- 1 2.77 2 2.77 9 2.77 10 2.77 15 2.77 13 2.77 21 2.80 30 2.80
17 2.80
12 0.166 0.662 0.003- 3 2.77 4 2.77 14 2.77 9 2.77 10 2.77 16 2.77 28 2.80 26 2.80
27 2.80
13 0.666 0.162 0.003- 7 2.77 14 2.77 9 2.77 11 2.77 15 2.77 6 2.77 29 2.80 30 2.80
31 2.81
14 0.416 0.412 0.003- 7 2.77 3 2.77 13 2.77 12 2.77 15 2.77 16 2.77 27 2.80 31 2.80
25 2.81
15 0.416 0.162 0.003- 16 2.77 2 2.77 8 2.77 14 2.77 11 2.77 13 2.77 21 2.80 22 2.80
31 2.81
16 0.166 0.411 0.003- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 20 2.80 22 2.80
27 2.80
17 0.749 0.745 0.091- 38 2.76 36 2.76 40 2.76 18 2.77 21 2.77 20 2.77 19 2.77 30 2.77
28 2.77 10 2.80 11 2.80 1 2.80
18 0.750 0.495 0.091- 44 2.76 36 2.76 20 2.77 17 2.77 24 2.77 29 2.77 19 2.77 25 2.77
41 2.77 1 2.80 7 2.80 5 2.80
19 0.499 0.745 0.091- 38 2.76 45 2.76 41 2.76 26 2.77 17 2.77 21 2.77 18 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.999 0.495 0.091- 35 2.76 36 2.76 34 2.76 28 2.77 18 2.77 17 2.77 27 2.77 22 2.77
24 2.77 10 2.80 16 2.80 5 2.80
21 0.499 0.995 0.091- 39 2.76 37 2.76 38 2.76 30 2.77 17 2.77 19 2.77 23 2.77 22 2.77
31 2.77 11 2.80 15 2.80 2 2.80
22 0.250 0.245 0.091- 35 2.75 39 2.76 27 2.76 31 2.77 21 2.77 20 2.77 23 2.77 33 2.78
24 2.78 15 2.80 16 2.80 8 2.81
23 0.249 0.995 0.091- 39 2.76 46 2.76 24 2.77 32 2.77 21 2.77 22 2.77 19 2.77 26 2.78
45 2.78 4 2.80 2 2.80 8 2.80
24 0.999 0.245 0.091- 35 2.76 44 2.76 46 2.76 23 2.77 18 2.77 32 2.77 20 2.77 29 2.78
22 2.78 6 2.80 5 2.80 8 2.80
25 0.499 0.495 0.092- 41 2.76 42 2.76 29 2.77 43 2.77 26 2.77 31 2.77 27 2.77 19 2.77
18 2.77 14 2.81 7 2.81 3 2.81
26 0.250 0.744 0.091- 47 2.75 45 2.76 25 2.77 27 2.77 19 2.77 28 2.77 43 2.78 32 2.78
23 2.78 3 2.80 12 2.80 4 2.81
27 0.250 0.495 0.091- 34 2.76 22 2.76 31 2.77 33 2.77 26 2.77 25 2.77 20 2.77 28 2.77
43 2.78 14 2.80 12 2.80 16 2.80
28 0.999 0.745 0.091- 34 2.76 40 2.76 47 2.76 20 2.77 17 2.77 32 2.77 27 2.77 30 2.77
26 2.77 12 2.80 10 2.80 9 2.80
29 0.749 0.245 0.091- 48 2.76 44 2.76 25 2.77 31 2.77 42 2.77 30 2.77 18 2.77 24 2.78
32 2.78 7 2.80 13 2.80 6 2.80
30 0.749 0.995 0.091- 37 2.76 40 2.76 48 2.76 21 2.77 17 2.77 29 2.77 32 2.77 28 2.77
31 2.77 11 2.80 13 2.80 9 2.80
31 0.499 0.245 0.091- 37 2.76 33 2.77 29 2.77 22 2.77 27 2.77 25 2.77 42 2.77 30 2.77
21 2.77 14 2.80 13 2.81 15 2.81
32 0.999 0.995 0.091- 48 2.76 47 2.76 46 2.76 24 2.77 23 2.77 28 2.77 30 2.77 26 2.78
29 2.78 4 2.80 6 2.80 9 2.80
33 0.334 0.329 0.178- 42 2.76 43 2.76 31 2.77 27 2.77 34 2.77 37 2.77 22 2.78 35 2.78
39 2.78 51 2.79 50 2.79 49 2.82
34 0.083 0.578 0.178- 27 2.76 28 2.76 20 2.76 40 2.77 47 2.77 33 2.77 36 2.77 35 2.78
43 2.78 51 2.80 53 2.80 55 2.80
35 0.083 0.328 0.177- 22 2.75 24 2.76 20 2.76 39 2.77 46 2.77 36 2.77 34 2.78 44 2.78
33 2.78 51 2.80 58 2.80 57 2.80
36 0.833 0.578 0.178- 20 2.76 17 2.76 18 2.76 44 2.77 38 2.77 35 2.77 34 2.77 40 2.78
41 2.78 64 2.80 58 2.80 55 2.80
37 0.583 0.078 0.178- 31 2.76 30 2.76 21 2.76 40 2.77 38 2.77 48 2.77 33 2.77 39 2.77
42 2.77 50 2.79 52 2.80 56 2.80
38 0.583 0.828 0.178- 17 2.76 19 2.76 21 2.76 41 2.77 39 2.77 45 2.77 37 2.77 36 2.77
40 2.77 61 2.80 56 2.80 64 2.80
39 0.333 0.078 0.177- 22 2.76 21 2.76 23 2.76 35 2.77 46 2.77 38 2.77 37 2.77 45 2.78
33 2.78 50 2.80 57 2.80 61 2.80
40 0.833 0.828 0.178- 28 2.76 30 2.76 17 2.76 34 2.77 37 2.77 47 2.77 48 2.77 38 2.77
36 2.78 56 2.80 55 2.80 54 2.80
41 0.582 0.579 0.178- 45 2.76 25 2.76 43 2.76 19 2.76 38 2.77 42 2.77 18 2.77 36 2.78
44 2.78 60 2.79 64 2.80 62 2.89
42 0.582 0.329 0.178- 33 2.76 43 2.76 25 2.76 31 2.77 29 2.77 41 2.77 44 2.77 37 2.77
48 2.78 52 2.79 60 2.80 49 2.83
43 0.334 0.578 0.178- 42 2.76 33 2.76 41 2.76 45 2.76 25 2.77 34 2.78 26 2.78 47 2.78
27 2.78 53 2.78 49 2.83 62 2.87
44 0.833 0.328 0.177- 24 2.76 29 2.76 18 2.76 48 2.77 36 2.77 42 2.77 46 2.78 35 2.78
41 2.78 60 2.79 58 2.80 59 2.81
45 0.333 0.827 0.178- 41 2.76 26 2.76 19 2.76 43 2.76 47 2.77 38 2.77 46 2.78 39 2.78
23 2.78 63 2.79 61 2.79 62 2.90
46 0.083 0.078 0.178- 24 2.76 32 2.76 23 2.76 47 2.77 39 2.77 48 2.77 35 2.77 44 2.78
45 2.78 63 2.80 59 2.80 57 2.80
47 0.083 0.828 0.177- 26 2.75 32 2.76 28 2.76 45 2.77 46 2.77 34 2.77 40 2.77 48 2.77
43 2.78 53 2.80 54 2.80 63 2.80
48 0.833 0.078 0.177- 29 2.76 32 2.76 30 2.76 44 2.77 46 2.77 37 2.77 40 2.77 47 2.77
42 2.78 52 2.79 54 2.80 59 2.81
49 0.416 0.411 0.268- 66 2.73 62 2.75 50 2.77 51 2.78 52 2.78 53 2.78 60 2.80 33 2.82
43 2.83 42 2.83
50 0.417 0.161 0.266- 56 2.77 57 2.77 61 2.77 49 2.77 52 2.77 51 2.78 33 2.79 37 2.79
39 2.80
51 0.166 0.412 0.266- 58 2.76 57 2.77 55 2.77 49 2.78 53 2.78 50 2.78 33 2.79 35 2.80
34 2.80
52 0.667 0.161 0.266- 54 2.76 56 2.77 59 2.77 50 2.77 49 2.78 60 2.79 42 2.79 48 2.79
37 2.80
53 0.166 0.662 0.266- 54 2.76 62 2.77 55 2.77 63 2.77 51 2.78 49 2.78 43 2.78 34 2.80
47 2.80
54 0.917 0.912 0.266- 52 2.76 53 2.76 59 2.77 55 2.77 63 2.77 56 2.77 47 2.80 40 2.80
48 2.80
55 0.916 0.662 0.266- 56 2.76 64 2.77 53 2.77 51 2.77 58 2.77 54 2.77 40 2.80 34 2.80
36 2.80
56 0.667 0.911 0.266- 55 2.76 64 2.77 52 2.77 50 2.77 54 2.77 61 2.78 40 2.80 38 2.80
37 2.80
57 0.167 0.161 0.266- 63 2.77 59 2.77 51 2.77 50 2.77 58 2.77 61 2.77 46 2.80 39 2.80
35 2.80
58 0.917 0.411 0.266- 60 2.75 51 2.76 59 2.77 57 2.77 55 2.77 64 2.77 36 2.80 35 2.80
44 2.80
59 0.917 0.161 0.266- 60 2.77 54 2.77 57 2.77 58 2.77 52 2.77 63 2.77 46 2.80 44 2.81
48 2.81
60 0.668 0.412 0.266- 65 2.39 58 2.75 64 2.76 59 2.77 62 2.77 44 2.79 52 2.79 41 2.79
49 2.80 42 2.80
61 0.417 0.911 0.266- 63 2.76 64 2.77 50 2.77 57 2.77 56 2.78 45 2.79 62 2.79 38 2.80
39 2.80
62 0.417 0.659 0.270- 66 2.34 49 2.75 53 2.77 60 2.77 63 2.79 64 2.79 61 2.79 43 2.87
41 2.89 45 2.90
63 0.167 0.911 0.266- 61 2.76 57 2.77 53 2.77 59 2.77 54 2.77 62 2.79 45 2.79 46 2.80
47 2.80
64 0.667 0.662 0.266- 60 2.76 56 2.77 55 2.77 61 2.77 58 2.77 62 2.79 41 2.80 36 2.80
38 2.80
65 0.612 0.361 0.348- 67 1.01 66 2.00 60 2.39
66 0.442 0.550 0.350- 67 1.29 65 2.00 62 2.34 49 2.73
67 0.521 0.425 0.366- 65 1.01 66 1.29
68 0.439 0.319 0.437-
69 0.433 0.548 0.453-
70 0.507 0.397 0.452-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 2773.3115
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 26.052401000 0.000000000 0.000000000 0.038384178
length of vectors
11.086900000 11.086900001 26.052401000 0.104149991 0.104149991 0.038384178
position of ions in fractional coordinates (direct lattice)
0.665974000 0.661626000 0.003024000
0.415969000 0.911633000 0.002978000
0.415978000 0.661601000 0.003041000
0.166045000 0.911640000 0.003020000
0.916217000 0.411473000 0.002935000
0.916160000 0.161620000 0.003038000
0.665944000 0.411620000 0.003049000
0.165789000 0.161880000 0.002899000
0.916025000 0.911586000 0.003024000
0.916040000 0.661533000 0.003041000
0.665980000 0.911601000 0.003040000
0.166081000 0.661644000 0.003050000
0.666005000 0.161662000 0.003039000
0.416045000 0.411652000 0.003092000
0.415897000 0.161664000 0.003072000
0.166005000 0.411477000 0.003016000
0.749362000 0.744905000 0.091250000
0.749583000 0.494929000 0.091042000
0.499357000 0.744961000 0.091262000
0.999364000 0.495039000 0.091167000
0.499484000 0.994878000 0.091135000
0.249770000 0.245252000 0.091319000
0.249222000 0.995344000 0.090981000
0.999366000 0.244931000 0.091225000
0.499365000 0.494804000 0.091608000
0.249799000 0.744383000 0.091396000
0.249598000 0.494708000 0.091349000
0.999440000 0.744820000 0.091157000
0.748782000 0.245260000 0.091254000
0.749302000 0.994955000 0.091180000
0.499292000 0.245249000 0.091464000
0.999426000 0.994920000 0.091152000
0.333568000 0.328833000 0.178273000
0.082950000 0.578428000 0.177506000
0.083169000 0.328022000 0.177342000
0.832907000 0.578104000 0.177539000
0.583085000 0.078128000 0.177507000
0.582870000 0.828212000 0.177557000
0.332907000 0.078167000 0.177381000
0.833098000 0.828336000 0.177535000
0.582218000 0.578749000 0.177879000
0.582425000 0.328619000 0.178177000
0.333671000 0.577751000 0.178487000
0.832703000 0.328222000 0.177435000
0.333413000 0.827156000 0.177897000
0.083109000 0.077999000 0.177593000
0.083218000 0.828201000 0.177401000
0.832945000 0.078481000 0.177421000
0.416404000 0.411117000 0.268007000
0.416867000 0.160789000 0.265571000
0.165825000 0.411537000 0.265509000
0.667237000 0.160631000 0.265609000
0.165942000 0.662020000 0.265653000
0.916828000 0.911646000 0.265634000
0.916283000 0.661752000 0.265688000
0.666875000 0.911046000 0.265701000
0.166676000 0.161299000 0.265736000
0.916802000 0.411359000 0.265701000
0.916845000 0.161393000 0.265845000
0.668179000 0.411718000 0.265589000
0.416536000 0.910927000 0.265617000
0.416781000 0.659101000 0.270471000
0.167125000 0.911386000 0.265663000
0.666660000 0.661591000 0.265758000
0.611803000 0.360718000 0.348270000
0.442443000 0.550211000 0.349993000
0.521337000 0.424906000 0.366445000
0.438725000 0.319119000 0.437297000
0.432980000 0.548485000 0.453486000
0.507110000 0.396578000 0.452112000
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 7 7 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.012885220 -0.007439285 0.000000000 0.142857143 0.000000000 0.000000000
0.000000000 0.014878570 0.000000000 0.000000000 0.142857143 0.000000000
0.000000000 0.000000000 0.038384178 0.000000000 0.000000000 1.000000000
Length of vectors
0.014878570 0.014878570 0.038384178
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 25 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.142857 0.000000 0.000000 2.000000
0.142857 0.142857 0.000000 2.000000
0.000000 0.142857 0.000000 2.000000
0.285714 0.000000 0.000000 2.000000
0.285714 0.285714 0.000000 2.000000
0.000000 0.285714 0.000000 2.000000
0.428571 0.000000 0.000000 2.000000
0.428571 0.428571 0.000000 2.000000
0.000000 0.428571 0.000000 2.000000
0.285714 0.142857 0.000000 2.000000
0.142857 0.285714 0.000000 2.000000
-0.142857 0.142857 0.000000 2.000000
0.428571 0.142857 0.000000 2.000000
0.285714 0.428571 0.000000 2.000000
-0.142857 0.285714 0.000000 2.000000
0.285714 -0.142857 0.000000 2.000000
-0.142857 -0.428571 0.000000 2.000000
-0.428571 -0.285714 0.000000 2.000000
-0.428571 0.142857 0.000000 2.000000
0.428571 -0.428571 0.000000 2.000000
-0.142857 0.428571 0.000000 2.000000
-0.428571 0.285714 0.000000 2.000000
0.285714 -0.428571 0.000000 2.000000
-0.285714 0.285714 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.012885 -0.007439 0.000000 2.000000
0.012885 0.007439 0.000000 2.000000
0.000000 0.014879 0.000000 2.000000
0.025770 -0.014879 0.000000 2.000000
0.025770 0.014879 0.000000 2.000000
0.000000 0.029757 0.000000 2.000000
0.038656 -0.022318 0.000000 2.000000
0.038656 0.022318 0.000000 2.000000
0.000000 0.044636 0.000000 2.000000
0.025770 0.000000 0.000000 2.000000
0.012885 0.022318 0.000000 2.000000
-0.012885 0.022318 0.000000 2.000000
0.038656 -0.007439 0.000000 2.000000
0.025770 0.029757 0.000000 2.000000
-0.012885 0.037196 0.000000 2.000000
0.025770 -0.029757 0.000000 2.000000
-0.012885 -0.037196 0.000000 2.000000
-0.038656 -0.007439 0.000000 2.000000
-0.038656 0.037196 0.000000 2.000000
0.038656 -0.066954 0.000000 2.000000
-0.012885 0.052075 0.000000 2.000000
-0.038656 0.052075 0.000000 2.000000
0.025770 -0.059514 0.000000 2.000000
-0.025770 0.044636 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 25 k-points in BZ NKDIM = 25 number of bands NBANDS= 512
number of dos NEDOS = 301 number of ions NIONS = 70
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 933120
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 163211
dimension x,y,z NGX = 72 NGY = 72 NGZ = 180
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 360
support grid NGXF= 288 NGYF= 288 NGZF= 720
ions per type = 64 2 3 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 11.49 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 22.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 42.48*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 666.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.49E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 39.62 267.36
Fermi-wavevector in a.u.,A,eV,Ry = 1.017576 1.922939 14.088290 1.035460
Thomas-Fermi vector in A = 2.150984
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 179
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 2773.31
direct lattice vectors reciprocal lattice vectors
11.086900000 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 26.052401000 0.000000000 0.000000000 0.038384178
length of vectors
11.086900000 11.086900001 26.052401000 0.104149991 0.104149991 0.038384178
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.020
0.01288522 -0.00743929 0.00000000 0.041
0.01288522 0.00743929 0.00000000 0.041
0.00000000 0.01487857 0.00000000 0.041
0.02577044 -0.01487857 0.00000000 0.041
0.02577044 0.01487857 0.00000000 0.041
0.00000000 0.02975714 0.00000000 0.041
0.03865566 -0.02231786 0.00000000 0.041
0.03865566 0.02231786 0.00000000 0.041
0.00000000 0.04463571 0.00000000 0.041
0.02577044 0.00000000 0.00000000 0.041
0.01288522 0.02231786 0.00000000 0.041
-0.01288522 0.02231786 0.00000000 0.041
0.03865566 -0.00743929 0.00000000 0.041
0.02577044 0.02975714 0.00000000 0.041
-0.01288522 0.03719643 0.00000000 0.041
0.02577044 -0.02975714 0.00000000 0.041
-0.01288522 -0.03719643 0.00000000 0.041
-0.03865566 -0.00743929 0.00000000 0.041
-0.03865566 0.03719643 0.00000000 0.041
0.03865566 -0.06695357 0.00000000 0.041
-0.01288522 0.05207500 0.00000000 0.041
-0.03865566 0.05207500 0.00000000 0.041
0.02577044 -0.05951428 0.00000000 0.041
-0.02577044 0.04463571 0.00000000 0.041
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.020
0.14285714 0.00000000 0.00000000 0.041
0.14285714 0.14285714 0.00000000 0.041
0.00000000 0.14285714 0.00000000 0.041
0.28571429 0.00000000 0.00000000 0.041
0.28571429 0.28571429 0.00000000 0.041
0.00000000 0.28571429 0.00000000 0.041
0.42857143 0.00000000 0.00000000 0.041
0.42857143 0.42857143 0.00000000 0.041
0.00000000 0.42857143 0.00000000 0.041
0.28571429 0.14285714 0.00000000 0.041
0.14285714 0.28571429 0.00000000 0.041
-0.14285714 0.14285714 0.00000000 0.041
0.42857143 0.14285714 0.00000000 0.041
0.28571429 0.42857143 0.00000000 0.041
-0.14285714 0.28571429 0.00000000 0.041
0.28571429 -0.14285714 0.00000000 0.041
-0.14285714 -0.42857143 0.00000000 0.041
-0.42857143 -0.28571429 0.00000000 0.041
-0.42857143 0.14285714 0.00000000 0.041
0.42857143 -0.42857143 0.00000000 0.041
-0.14285714 0.42857143 0.00000000 0.041
-0.42857143 0.28571429 0.00000000 0.041
0.28571429 -0.42857143 0.00000000 0.041
-0.28571429 0.28571429 0.00000000 0.041
position of ions in fractional coordinates (direct lattice)
0.66597400 0.66162600 0.00302400
0.41596900 0.91163300 0.00297800
0.41597800 0.66160100 0.00304100
0.16604500 0.91164000 0.00302000
0.91621700 0.41147300 0.00293500
0.91616000 0.16162000 0.00303800
0.66594400 0.41162000 0.00304900
0.16578900 0.16188000 0.00289900
0.91602500 0.91158600 0.00302400
0.91604000 0.66153300 0.00304100
0.66598000 0.91160100 0.00304000
0.16608100 0.66164400 0.00305000
0.66600500 0.16166200 0.00303900
0.41604500 0.41165200 0.00309200
0.41589700 0.16166400 0.00307200
0.16600500 0.41147700 0.00301600
0.74936200 0.74490500 0.09125000
0.74958300 0.49492900 0.09104200
0.49935700 0.74496100 0.09126200
0.99936400 0.49503900 0.09116700
0.49948400 0.99487800 0.09113500
0.24977000 0.24525200 0.09131900
0.24922200 0.99534400 0.09098100
0.99936600 0.24493100 0.09122500
0.49936500 0.49480400 0.09160800
0.24979900 0.74438300 0.09139600
0.24959800 0.49470800 0.09134900
0.99944000 0.74482000 0.09115700
0.74878200 0.24526000 0.09125400
0.74930200 0.99495500 0.09118000
0.49929200 0.24524900 0.09146400
0.99942600 0.99492000 0.09115200
0.33356800 0.32883300 0.17827300
0.08295000 0.57842800 0.17750600
0.08316900 0.32802200 0.17734200
0.83290700 0.57810400 0.17753900
0.58308500 0.07812800 0.17750700
0.58287000 0.82821200 0.17755700
0.33290700 0.07816700 0.17738100
0.83309800 0.82833600 0.17753500
0.58221800 0.57874900 0.17787900
0.58242500 0.32861900 0.17817700
0.33367100 0.57775100 0.17848700
0.83270300 0.32822200 0.17743500
0.33341300 0.82715600 0.17789700
0.08310900 0.07799900 0.17759300
0.08321800 0.82820100 0.17740100
0.83294500 0.07848100 0.17742100
0.41640400 0.41111700 0.26800700
0.41686700 0.16078900 0.26557100
0.16582500 0.41153700 0.26550900
0.66723700 0.16063100 0.26560900
0.16594200 0.66202000 0.26565300
0.91682800 0.91164600 0.26563400
0.91628300 0.66175200 0.26568800
0.66687500 0.91104600 0.26570100
0.16667600 0.16129900 0.26573600
0.91680200 0.41135900 0.26570100
0.91684500 0.16139300 0.26584500
0.66817900 0.41171800 0.26558900
0.41653600 0.91092700 0.26561700
0.41678100 0.65910100 0.27047100
0.16712500 0.91138600 0.26566300
0.66666000 0.66159100 0.26575800
0.61180300 0.36071800 0.34827000
0.44244300 0.55021100 0.34999300
0.52133700 0.42490600 0.36644500
0.43872500 0.31911900 0.43729700
0.43298000 0.54848500 0.45348600
0.50711000 0.39657800 0.45211200
position of ions in cartesian coordinates (Angst):
11.05127779 6.35262655 0.07878246
9.66539866 8.75307803 0.07758405
8.27945855 6.35238651 0.07922535
6.89455507 8.75314524 0.07867825
12.43898626 3.95077325 0.07646380
11.05330669 1.55180042 0.07914719
9.66504942 3.95218468 0.07943377
2.73545975 1.55429682 0.07552591
15.20920898 8.75262675 0.07878246
13.82321898 6.35173361 0.07922535
12.43706823 8.75277078 0.07919930
5.50911387 6.35279938 0.07945982
8.28009605 1.55220368 0.07917325
6.89462159 3.95249193 0.08055402
5.50718475 1.55222289 0.08003298
4.12148301 3.95081166 0.07857404
12.43744518 7.15223296 2.37728159
11.05416593 4.75207913 2.37186269
9.66597518 7.15277064 2.37759422
13.82407268 4.75313530 2.37511924
11.05278561 9.55235798 2.37428557
4.12871721 2.35479616 2.37907921
8.28073909 9.55683229 2.37027350
12.43763366 2.35171407 2.37663028
8.27933105 4.75087894 2.38660835
6.89594647 7.14722095 2.38108524
5.50965713 4.74995719 2.37986078
15.20956376 7.15141683 2.37485872
9.66125770 2.35487298 2.37738580
13.82291964 9.55309730 2.37545792
6.89512604 2.35476736 2.38285681
16.59582539 9.55276124 2.37472846
5.52110435 3.15730223 4.64443968
4.12614505 5.55379787 4.62445749
2.74045994 3.14951539 4.62018490
12.43904724 5.55068697 4.62531722
6.89770375 0.75014889 4.62448354
11.05337321 7.95210820 4.62578616
4.12422147 0.75052335 4.62120094
13.82831342 7.95329879 4.62521301
9.66325889 5.55687997 4.63417504
8.27897073 3.15524750 4.64193865
6.90211079 5.54729763 4.65001490
11.05157714 3.15143569 4.62260777
8.28181452 7.94196898 4.63464398
1.35380473 0.74891029 4.62672405
5.51372048 7.95200259 4.62172199
9.66983342 0.75353823 4.62224304
6.89563604 3.94735511 6.98222583
5.51308852 1.54382154 6.91876219
4.11981998 3.95138775 6.91714694
8.28803981 1.54230450 6.91975218
5.50965713 6.35640956 6.92089848
15.21844437 8.75320285 6.92040349
13.82712712 6.35383635 6.92181032
12.44391439 8.74744192 6.92214900
2.74207309 1.54871832 6.92306083
12.44484014 3.94967868 6.92214900
11.05964286 1.54962087 6.92590054
9.69037190 3.95312563 6.91923113
9.66777126 8.74629934 6.91996060
8.27450271 6.32838267 7.04641895
6.90512088 8.75070645 6.92115901
11.05868938 6.35229050 6.92363398
8.78262088 3.46344724 9.07326970
7.95538846 5.28287130 9.11815798
8.13545635 4.07975070 9.54677208
6.63312042 3.06403290 11.39263680
7.84090514 5.26629905 11.81439912
7.82068817 3.80775836 11.77860312
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 50257
k-point 2 : 0.1429 0.0000 0.0000 plane waves: 50331
k-point 3 : 0.1429 0.1429 0.0000 plane waves: 50331
k-point 4 : 0.0000 0.1429 0.0000 plane waves: 50331
k-point 5 : 0.2857 0.0000 0.0000 plane waves: 50347
k-point 6 : 0.2857 0.2857 0.0000 plane waves: 50347
k-point 7 : 0.0000 0.2857 0.0000 plane waves: 50347
k-point 8 : 0.4286 0.0000 0.0000 plane waves: 50402
k-point 9 : 0.4286 0.4286 0.0000 plane waves: 50402
k-point 10 : 0.0000 0.4286 0.0000 plane waves: 50402
k-point 11 : 0.2857 0.1429 0.0000 plane waves: 50376
k-point 12 : 0.1429 0.2857 0.0000 plane waves: 50376
k-point 13 : -0.1429 0.1429 0.0000 plane waves: 50376
k-point 14 : 0.4286 0.1429 0.0000 plane waves: 50402
k-point 15 : 0.2857 0.4286 0.0000 plane waves: 50402
k-point 16 : -0.1429 0.2857 0.0000 plane waves: 50402
k-point 17 : 0.2857-0.1429 0.0000 plane waves: 50402
k-point 18 : -0.1429-0.4286 0.0000 plane waves: 50402
k-point 19 : -0.4286-0.2857 0.0000 plane waves: 50402
k-point 20 : -0.4286 0.1429 0.0000 plane waves: 50424
k-point 21 : 0.4286-0.4286 0.0000 plane waves: 50424
k-point 22 : -0.1429 0.4286 0.0000 plane waves: 50424
k-point 23 : -0.4286 0.2857 0.0000 plane waves: 50466
k-point 24 : 0.2857-0.4286 0.0000 plane waves: 50466
k-point 25 : -0.2857 0.2857 0.0000 plane waves: 50466
maximum and minimum number of plane-waves per node : 50466 50257
maximum number of plane-waves: 50466
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 42
IXMIN= -18 IYMIN= -18 IZMIN= -42
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 180
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 1082393. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 784691. kBytes
fftplans : 14823. kBytes
grid : 84814. kBytes
one-center: 2177. kBytes
wavefun : 165888. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 85
(NGX =144 NGY =144 NGZ =360)
gives a total of 116365 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 666.0000000 magnetization 70.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4956 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.126
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 51200
total energy-change (2. order) : 0.3581828E+04 (-0.2576629E+05)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 267567.70289112
-Hartree energ DENC = -318179.96801831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.09483271
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00102617
eigenvalues EBANDS = 2311.72591292
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 3581.82755634 eV
energy without entropy = 3581.82858252 energy(sigma->0) = 3581.82789840
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 57600
total energy-change (2. order) :-0.3836424E+04 (-0.3587099E+04)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 267567.70289112
-Hartree energ DENC = -318179.96801831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.09483271
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00164685
eigenvalues EBANDS = -1524.69708149
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -254.59605875 eV
energy without entropy = -254.59441189 energy(sigma->0) = -254.59550979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 65664
total energy-change (2. order) :-0.1657341E+03 (-0.1621850E+03)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 267567.70289112
-Hartree energ DENC = -318179.96801831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.09483271
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00474444
eigenvalues EBANDS = -1690.43759632
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -420.33018228 eV
energy without entropy = -420.33492672 energy(sigma->0) = -420.33176376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 57344
total energy-change (2. order) :-0.2452090E+01 (-0.2451200E+01)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 267567.70289112
-Hartree energ DENC = -318179.96801831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.09483271
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00567721
eigenvalues EBANDS = -1692.89061893
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.78227212 eV
energy without entropy = -422.78794933 energy(sigma->0) = -422.78416452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 73344
total energy-change (2. order) :-0.8201680E-01 (-0.8201314E-01)
number of electron 666.0000008 magnetization 66.5110063
augmentation part 187.1772411 magnetization 49.4880324
Broyden mixing:
rms(total) = 0.98208E+01 rms(broyden)= 0.98205E+01
rms(prec ) = 0.99208E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1484.88023260
Ewald energy TEWEN = 267567.70289112
-Hartree energ DENC = -318179.96801831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.09483271
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.00570470
eigenvalues EBANDS = -1692.97266322
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.86428892 eV
energy without entropy = -422.86999362 energy(sigma->0) = -422.86619049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------