vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2023.08.29 06:16:31
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
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
ISYM = 0
NELM = 200
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
NWRITE = 2
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
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
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
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
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
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
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
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
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 0.661 0.660 0.002- 11 2.77 10 2.77 2 2.77 3 2.77 5 2.77 7 2.77 17 2.80 18 2.80
19 2.80
2 0.412 0.909 0.002- 3 2.77 4 2.77 1 2.77 11 2.77 8 2.77 15 2.77 21 2.79 23 2.80
19 2.81
3 0.412 0.660 0.003- 2 2.77 7 2.77 1 2.77 4 2.77 12 2.77 14 2.77 19 2.80 26 2.80
25 2.81
4 0.162 0.910 0.002- 2 2.77 8 2.77 12 2.77 3 2.77 9 2.77 6 2.77 23 2.79 32 2.80
26 2.81
5 0.911 0.410 0.002- 10 2.77 6 2.77 7 2.77 1 2.77 16 2.77 8 2.77 20 2.79 24 2.80
18 2.81
6 0.911 0.160 0.002- 13 2.77 7 2.77 5 2.77 8 2.77 9 2.77 4 2.77 24 2.79 32 2.80
29 2.81
7 0.661 0.410 0.003- 3 2.77 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 18 2.79 29 2.80
25 2.80
8 0.161 0.159 0.002- 4 2.77 6 2.77 2 2.77 16 2.77 5 2.77 15 2.77 22 2.79 24 2.80
23 2.81
9 0.911 0.910 0.002- 11 2.77 13 2.77 12 2.77 10 2.77 6 2.77 4 2.77 32 2.80 28 2.80
30 2.80
10 0.911 0.660 0.002- 1 2.77 11 2.77 5 2.77 9 2.77 16 2.77 12 2.77 20 2.79 28 2.80
17 2.81
11 0.662 0.909 0.002- 1 2.77 10 2.77 9 2.77 15 2.77 2 2.77 13 2.77 21 2.79 30 2.80
17 2.80
12 0.162 0.660 0.002- 4 2.77 14 2.77 3 2.77 9 2.77 16 2.77 10 2.77 28 2.79 27 2.80
26 2.80
13 0.661 0.160 0.003- 6 2.77 14 2.77 7 2.77 15 2.77 9 2.77 11 2.77 30 2.79 31 2.80
29 2.80
14 0.412 0.410 0.002- 7 2.77 13 2.77 12 2.77 3 2.77 15 2.77 16 2.77 27 2.79 31 2.80
25 2.81
15 0.412 0.159 0.002- 13 2.77 11 2.77 16 2.77 2 2.77 14 2.77 8 2.77 22 2.79 21 2.80
31 2.81
16 0.162 0.410 0.002- 5 2.77 15 2.77 8 2.77 10 2.77 14 2.77 12 2.77 22 2.80 20 2.80
27 2.80
17 0.745 0.743 0.082- 40 2.76 36 2.77 18 2.77 19 2.77 21 2.77 30 2.77 20 2.77 28 2.77
38 2.77 1 2.80 11 2.80 10 2.81
18 0.745 0.493 0.082- 36 2.76 19 2.77 17 2.77 24 2.77 44 2.77 20 2.77 29 2.77 25 2.78
41 2.78 7 2.79 1 2.80 5 2.81
19 0.495 0.742 0.082- 38 2.76 18 2.77 45 2.77 17 2.77 21 2.77 26 2.77 23 2.77 25 2.77
41 2.78 3 2.80 1 2.80 2 2.81
20 0.995 0.493 0.081- 34 2.76 35 2.77 18 2.77 28 2.77 17 2.77 24 2.77 27 2.77 22 2.77
36 2.78 5 2.79 10 2.79 16 2.80
21 0.495 0.992 0.081- 39 2.76 37 2.77 17 2.77 19 2.77 30 2.77 22 2.77 23 2.77 31 2.77
38 2.78 2 2.79 11 2.79 15 2.80
22 0.245 0.243 0.081- 33 2.77 35 2.77 31 2.77 27 2.77 21 2.77 20 2.77 39 2.77 23 2.77
24 2.78 8 2.79 15 2.79 16 2.80
23 0.245 0.992 0.081- 39 2.75 46 2.77 32 2.77 26 2.77 19 2.77 21 2.77 22 2.77 24 2.78
45 2.78 4 2.79 2 2.80 8 2.81
24 0.994 0.243 0.081- 35 2.75 18 2.77 32 2.77 20 2.77 46 2.78 22 2.78 23 2.78 29 2.78
44 2.78 6 2.79 5 2.80 8 2.80
25 0.495 0.492 0.082- 29 2.76 43 2.76 26 2.77 31 2.77 27 2.77 41 2.77 19 2.77 18 2.78
42 2.78 7 2.80 3 2.81 14 2.81
26 0.245 0.742 0.082- 47 2.76 45 2.77 25 2.77 27 2.77 19 2.77 23 2.77 28 2.77 43 2.78
32 2.78 3 2.80 12 2.80 4 2.81
27 0.245 0.492 0.081- 33 2.76 34 2.77 31 2.77 26 2.77 25 2.77 22 2.77 20 2.77 28 2.77
43 2.78 14 2.79 12 2.80 16 2.80
28 0.995 0.743 0.081- 34 2.76 47 2.77 40 2.77 20 2.77 17 2.77 30 2.77 27 2.77 32 2.77
26 2.77 12 2.79 10 2.80 9 2.80
29 0.744 0.243 0.082- 44 2.76 48 2.76 25 2.76 31 2.76 18 2.77 30 2.77 24 2.78 32 2.78
42 2.79 13 2.80 7 2.80 6 2.81
30 0.745 0.993 0.081- 37 2.76 48 2.77 40 2.77 21 2.77 32 2.77 17 2.77 28 2.77 29 2.77
31 2.77 13 2.79 11 2.80 9 2.80
31 0.494 0.243 0.082- 33 2.75 29 2.76 27 2.77 37 2.77 25 2.77 22 2.77 30 2.77 21 2.77
42 2.79 13 2.80 14 2.80 15 2.81
32 0.995 0.993 0.081- 46 2.76 47 2.76 23 2.77 24 2.77 30 2.77 48 2.77 28 2.77 29 2.78
26 2.78 9 2.80 6 2.80 4 2.80
33 0.328 0.326 0.159- 31 2.75 27 2.76 42 2.76 22 2.77 43 2.77 34 2.78 35 2.78 37 2.78
39 2.78 51 2.79 50 2.80 49 2.83
34 0.077 0.576 0.159- 28 2.76 20 2.76 27 2.77 40 2.77 36 2.77 47 2.78 33 2.78 43 2.78
51 2.78 35 2.78 53 2.79 55 2.81
35 0.078 0.325 0.158- 24 2.75 20 2.77 22 2.77 46 2.77 44 2.77 51 2.77 36 2.77 39 2.77
33 2.78 34 2.78 57 2.81 58 2.82
36 0.828 0.575 0.159- 18 2.76 41 2.76 17 2.77 38 2.77 44 2.77 34 2.77 35 2.77 40 2.78
20 2.78 55 2.79 58 2.80 64 2.83
37 0.578 0.075 0.159- 30 2.76 40 2.77 21 2.77 31 2.77 48 2.77 38 2.77 42 2.78 50 2.78
33 2.78 39 2.78 52 2.80 56 2.81
38 0.578 0.825 0.159- 19 2.76 41 2.77 36 2.77 39 2.77 45 2.77 17 2.77 37 2.77 40 2.78
21 2.78 56 2.79 61 2.80 64 2.83
39 0.328 0.075 0.159- 23 2.75 21 2.76 45 2.77 46 2.77 38 2.77 22 2.77 35 2.77 50 2.77
33 2.78 37 2.78 57 2.80 61 2.82
40 0.828 0.826 0.159- 17 2.76 34 2.77 37 2.77 30 2.77 28 2.77 48 2.77 47 2.77 38 2.78
36 2.78 54 2.79 55 2.80 56 2.81
41 0.578 0.575 0.160- 36 2.76 38 2.77 44 2.77 25 2.77 45 2.77 42 2.77 43 2.77 19 2.78
18 2.78 62 2.80 60 2.81 64 2.81
42 0.577 0.326 0.160- 43 2.75 33 2.76 41 2.77 37 2.78 44 2.78 25 2.78 48 2.78 29 2.79
31 2.79 52 2.79 60 2.80 49 2.80
43 0.328 0.575 0.160- 42 2.75 25 2.76 33 2.77 45 2.77 41 2.77 26 2.78 34 2.78 47 2.78
27 2.78 53 2.78 62 2.81 49 2.81
44 0.827 0.326 0.159- 29 2.76 48 2.77 41 2.77 35 2.77 18 2.77 36 2.77 46 2.77 24 2.78
42 2.78 58 2.79 59 2.80 60 2.81
45 0.328 0.825 0.159- 26 2.77 47 2.77 39 2.77 19 2.77 43 2.77 41 2.77 38 2.77 46 2.77
23 2.78 61 2.80 63 2.80 62 2.81
46 0.078 0.075 0.159- 32 2.76 47 2.76 35 2.77 48 2.77 23 2.77 39 2.77 44 2.77 45 2.77
24 2.78 57 2.79 59 2.80 63 2.81
47 0.078 0.826 0.159- 26 2.76 46 2.76 32 2.76 45 2.77 28 2.77 40 2.77 48 2.77 34 2.78
43 2.78 53 2.79 54 2.80 63 2.81
48 0.828 0.076 0.159- 29 2.76 44 2.77 30 2.77 37 2.77 46 2.77 32 2.77 40 2.77 47 2.77
42 2.78 59 2.80 54 2.80 52 2.80
49 0.410 0.408 0.239- 53 2.78 62 2.79 51 2.79 52 2.79 50 2.79 60 2.79 42 2.80 43 2.81
33 2.83
50 0.411 0.156 0.237- 61 2.75 56 2.76 57 2.77 39 2.77 37 2.78 52 2.78 49 2.79 33 2.80
51 2.80
51 0.159 0.408 0.237- 58 2.75 55 2.76 57 2.77 35 2.77 34 2.78 49 2.79 53 2.79 33 2.79
50 2.80
52 0.662 0.157 0.239- 54 2.76 56 2.77 59 2.77 50 2.78 60 2.79 49 2.79 42 2.79 48 2.80
37 2.80
53 0.160 0.660 0.238- 54 2.76 63 2.77 55 2.77 49 2.78 43 2.78 51 2.79 47 2.79 34 2.79
62 2.80
54 0.911 0.908 0.238- 53 2.76 52 2.76 59 2.77 56 2.77 55 2.77 63 2.77 40 2.79 48 2.80
47 2.80
55 0.910 0.659 0.238- 56 2.76 51 2.76 64 2.77 53 2.77 54 2.77 58 2.77 36 2.79 40 2.80
34 2.81
56 0.661 0.908 0.238- 55 2.76 50 2.76 52 2.77 64 2.77 61 2.77 54 2.77 38 2.79 40 2.81
37 2.81
57 0.161 0.158 0.238- 51 2.77 63 2.77 50 2.77 59 2.77 61 2.77 58 2.78 46 2.79 39 2.80
35 2.81
58 0.911 0.408 0.238- 51 2.75 60 2.76 64 2.77 59 2.77 55 2.77 57 2.78 44 2.79 36 2.80
35 2.82
59 0.911 0.158 0.238- 57 2.77 54 2.77 63 2.77 52 2.77 58 2.77 60 2.77 48 2.80 46 2.80
44 2.80
60 0.662 0.408 0.239- 58 2.76 64 2.76 62 2.77 59 2.77 52 2.79 49 2.79 42 2.80 41 2.81
44 2.81
61 0.411 0.908 0.239- 50 2.75 62 2.76 64 2.77 63 2.77 56 2.77 57 2.77 45 2.80 38 2.80
39 2.82
62 0.412 0.659 0.239- 66 2.54 64 2.76 61 2.76 60 2.77 63 2.77 49 2.79 53 2.80 41 2.80
45 2.81 43 2.81
63 0.161 0.908 0.239- 66 2.65 57 2.77 53 2.77 59 2.77 61 2.77 54 2.77 62 2.77 45 2.80
47 2.81 46 2.81
64 0.661 0.658 0.240- 62 2.76 60 2.76 55 2.77 58 2.77 61 2.77 56 2.77 41 2.81 38 2.83
36 2.83
65 0.558 0.646 0.330- 72 1.48 73 1.56
66 0.277 0.755 0.313- 69 1.00 62 2.54 63 2.65
67 0.435 0.313 0.332- 70 0.97 68 1.56
68 0.327 0.470 0.339- 70 0.98 67 1.56
69 0.285 0.719 0.345- 66 1.00
70 0.351 0.390 0.319- 67 0.97 68 0.98
71 0.442 0.551 0.398-
72 0.493 0.737 0.370- 65 1.48
73 0.448 0.630 0.359- 65 1.56
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)
0.661499990 0.659710570 0.002445010
0.411520250 0.909421020 0.002262290
0.411638620 0.659617810 0.002679550
0.161634340 0.909512600 0.002351200
0.911432110 0.409655840 0.002055070
0.911324570 0.159744060 0.002419990
0.661458310 0.409668800 0.002776440
0.161458990 0.159470040 0.002061950
0.911457030 0.909607120 0.002278710
0.911337100 0.659598500 0.002219390
0.661565930 0.909394520 0.002342470
0.161598590 0.659632950 0.002371430
0.661498870 0.159656490 0.002685010
0.411607270 0.409587520 0.002382840
0.411592660 0.159469580 0.002097790
0.161506890 0.409518100 0.001914790
0.744708680 0.742551590 0.081567960
0.744747010 0.492743060 0.081530430
0.494964840 0.742395990 0.081723200
0.994713300 0.492566590 0.080984880
0.494808530 0.992400010 0.081191690
0.244793540 0.242506490 0.080840080
0.244670090 0.992298160 0.081285680
0.994341310 0.242751180 0.081135560
0.494574530 0.492484580 0.081930910
0.245123450 0.742004840 0.081634380
0.244830810 0.492427080 0.081200720
0.994724870 0.742522370 0.081189410
0.743705250 0.243166920 0.081916000
0.744676260 0.992542150 0.081410090
0.494486880 0.242838710 0.081526490
0.994541150 0.992730090 0.081289800
0.327667390 0.325519430 0.158675060
0.077411040 0.575987710 0.158662910
0.077520970 0.325056440 0.158421020
0.827640330 0.575464290 0.159242680
0.578421050 0.075087610 0.159014330
0.577854870 0.825279010 0.159459490
0.327711210 0.074873800 0.158586570
0.828061260 0.825672700 0.159039900
0.578312850 0.575486120 0.159740820
0.576507560 0.326348650 0.160283430
0.328457600 0.574912710 0.159669590
0.827492610 0.325522070 0.159230460
0.327981630 0.825072180 0.159439590
0.077680690 0.075350610 0.159003920
0.078000710 0.826008500 0.158887880
0.827652330 0.075978160 0.159145490
0.410053180 0.408346690 0.239275710
0.411420730 0.156104110 0.236995230
0.158633450 0.408499840 0.236745810
0.661838920 0.157257730 0.238519390
0.159529130 0.659590400 0.237573610
0.911102600 0.908492970 0.238060690
0.910263160 0.658800930 0.238125480
0.661382390 0.907794850 0.238351010
0.161007690 0.157931330 0.237816940
0.910607170 0.408360580 0.238180690
0.911332840 0.158071280 0.238246720
0.661790210 0.408480840 0.239001580
0.411317670 0.908037430 0.238602920
0.412088870 0.658686650 0.238973390
0.161297100 0.908349190 0.238581160
0.661005140 0.658193550 0.239619380
0.557528150 0.645549100 0.329866050
0.276606600 0.754801950 0.313118060
0.434932040 0.312916300 0.332423630
0.327445890 0.470301600 0.338934940
0.285017280 0.719361570 0.345120050
0.351044130 0.389785990 0.319397160
0.441742540 0.551201140 0.398336140
0.493221960 0.737481420 0.369958520
0.448472020 0.629567240 0.359447370
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: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420563 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420563
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 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 = 2 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 = 200; 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; METHOD = LEGACY
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
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
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 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66149999 0.65971057 0.00244501
0.41152025 0.90942102 0.00226229
0.41163862 0.65961781 0.00267955
0.16163434 0.90951260 0.00235120
0.91143211 0.40965584 0.00205507
0.91132457 0.15974406 0.00241999
0.66145831 0.40966880 0.00277644
0.16145899 0.15947004 0.00206195
0.91145703 0.90960712 0.00227871
0.91133710 0.65959850 0.00221939
0.66156593 0.90939452 0.00234247
0.16159859 0.65963295 0.00237143
0.66149887 0.15965649 0.00268501
0.41160727 0.40958752 0.00238284
0.41159266 0.15946958 0.00209779
0.16150689 0.40951810 0.00191479
0.74470868 0.74255159 0.08156796
0.74474701 0.49274306 0.08153043
0.49496484 0.74239599 0.08172320
0.99471330 0.49256659 0.08098488
0.49480853 0.99240001 0.08119169
0.24479354 0.24250649 0.08084008
0.24467009 0.99229816 0.08128568
0.99434131 0.24275118 0.08113556
0.49457453 0.49248458 0.08193091
0.24512345 0.74200484 0.08163438
0.24483081 0.49242708 0.08120072
0.99472487 0.74252237 0.08118941
0.74370525 0.24316692 0.08191600
0.74467626 0.99254215 0.08141009
0.49448688 0.24283871 0.08152649
0.99454115 0.99273009 0.08128980
0.32766739 0.32551943 0.15867506
0.07741104 0.57598771 0.15866291
0.07752097 0.32505644 0.15842102
0.82764033 0.57546429 0.15924268
0.57842105 0.07508761 0.15901433
0.57785487 0.82527901 0.15945949
0.32771121 0.07487380 0.15858657
0.82806126 0.82567270 0.15903990
0.57831285 0.57548612 0.15974082
0.57650756 0.32634865 0.16028343
0.32845760 0.57491271 0.15966959
0.82749261 0.32552207 0.15923046
0.32798163 0.82507218 0.15943959
0.07768069 0.07535061 0.15900392
0.07800071 0.82600850 0.15888788
0.82765233 0.07597816 0.15914549
0.41005318 0.40834669 0.23927571
0.41142073 0.15610411 0.23699523
0.15863345 0.40849984 0.23674581
0.66183892 0.15725773 0.23851939
0.15952913 0.65959040 0.23757361
0.91110260 0.90849297 0.23806069
0.91026316 0.65880093 0.23812548
0.66138239 0.90779485 0.23835101
0.16100769 0.15793133 0.23781694
0.91060717 0.40836058 0.23818069
0.91133284 0.15807128 0.23824672
0.66179021 0.40848084 0.23900158
0.41131767 0.90803743 0.23860292
0.41208887 0.65868665 0.23897339
0.16129710 0.90834919 0.23858116
0.66100514 0.65819355 0.23961938
0.55752815 0.64554910 0.32986605
0.27660660 0.75480195 0.31311806
0.43493204 0.31291630 0.33242363
0.32744589 0.47030160 0.33893494
0.28501728 0.71936157 0.34512005
0.35104413 0.38978599 0.31939716
0.44174254 0.55120114 0.39833614
0.49322196 0.73748142 0.36995852
0.44847202 0.62956724 0.35944737
position of ions in cartesian coordinates (Angst):
10.99105680 6.33423548 0.07103341
9.60381381 8.73183962 0.06572496
8.22035456 6.33334484 0.07784736
6.83386139 8.73271893 0.06830801
12.37586333 3.93332573 0.05970472
10.98929758 1.53378851 0.07030652
9.60450065 3.93345016 0.08066225
2.67409387 1.53115750 0.05990460
15.14759454 8.73362646 0.06620200
13.76035460 6.33315944 0.06447861
12.37589836 8.73158518 0.06805438
5.44826968 6.33349021 0.06889574
8.21901959 1.53294770 0.07800599
6.83397658 3.93266975 0.06922722
5.44729831 1.53115308 0.06094584
4.06075385 3.93200321 0.05562925
12.37280828 7.12963660 2.36974508
10.98843214 4.73109075 2.36865475
9.60306074 7.12814260 2.37425518
13.75880515 4.72939636 2.35280521
10.98721253 9.52856546 2.35881354
4.05832410 2.32843505 2.34859842
8.21338806 9.52758755 2.36154417
12.36984170 2.33078445 2.35718282
8.21336200 4.72860894 2.38028965
6.83092591 7.12438696 2.37167474
5.44415960 4.72805685 2.35907588
15.14455079 7.12935605 2.35874730
9.59336940 2.33477619 2.37985648
13.75825901 9.52993023 2.36515858
6.82849084 2.33162487 2.36854028
16.52952789 9.53173474 2.36166387
5.43731627 3.12548687 4.60989147
4.05120753 5.53036734 4.60953849
2.66140136 3.12104145 4.60251100
12.36602309 5.52534170 4.62638220
6.82914075 0.72095647 4.61974808
10.98151209 7.92394699 4.63268105
4.04836058 0.71890356 4.60732062
13.75770771 7.92772702 4.62049095
9.60187527 5.52555130 4.64085436
8.20077909 3.13344865 4.65661848
6.82857643 5.52004569 4.63878496
10.97884314 3.12551222 4.62602718
8.21004591 7.92196111 4.63210290
1.27894038 0.72348167 4.61944564
5.44372289 7.93095122 4.61607440
9.59727975 0.72950712 4.62355859
6.80986806 3.92075587 6.95153388
5.42673582 1.49883940 6.88528046
4.02325163 3.92222635 6.87803421
8.20949229 1.50991592 6.92956096
5.42508991 6.33308166 6.90208378
15.13748877 8.72292891 6.91623463
13.74402664 6.32550154 6.91811693
12.36499578 8.71622589 6.92466912
2.66056059 1.51638352 6.90915311
12.35953709 3.92088924 6.91972092
10.98011630 1.51772725 6.92163925
9.60159499 3.92204392 6.94356974
9.59389797 8.71855503 6.93198771
8.22018460 6.32440427 6.94275075
6.82367314 8.72154840 6.93135553
10.97716092 6.31966976 6.96151832
9.75982800 6.19826360 9.58340076
7.25091658 7.24725889 9.09683144
6.55668390 3.00447745 9.65770460
6.23745324 4.51561824 9.84687379
7.14770298 6.90697677 10.02656609
6.05275031 3.74254462 9.27925437
7.95311133 5.29237817 11.57262127
9.55649393 7.08095518 10.74818328
8.46213896 6.04481318 10.44280913
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
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 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. 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 4615 (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
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9000
total energy-change (2. order) : 0.4227964E+04 (-0.2539081E+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 = 353917.29570739
-Hartree energ DENC = -404406.24177089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.80230570
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00361208
eigenvalues EBANDS = 2475.64903503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4227.96404590 eV
energy without entropy = 4227.96043382 energy(sigma->0) = 4227.96284188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4330529E+04 (-0.3936981E+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 = 353917.29570739
-Hartree energ DENC = -404406.24177089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.80230570
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00385825
eigenvalues EBANDS = -1854.88039573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -102.56513869 eV
energy without entropy = -102.56899694 energy(sigma->0) = -102.56642478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3224505E+03 (-0.3014098E+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 = 353917.29570739
-Hartree energ DENC = -404406.24177089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.80230570
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00402981
eigenvalues EBANDS = -2177.33101771
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -425.01558910 eV
energy without entropy = -425.01961891 energy(sigma->0) = -425.01693237
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10816
total energy-change (2. order) :-0.8585288E+01 (-0.8461894E+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 = 353917.29570739
-Hartree energ DENC = -404406.24177089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.80230570
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01093638
eigenvalues EBANDS = -2185.92321186
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.60087669 eV
energy without entropy = -433.61181307 energy(sigma->0) = -433.60452215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11472
total energy-change (2. order) :-0.3122921E+00 (-0.3108771E+00)
number of electron 674.0000009 magnetization 69.8624027
augmentation part 188.4074474 magnetization 53.8337588
Broyden mixing:
rms(total) = 0.10142E+02 rms(broyden)= 0.10141E+02
rms(prec ) = 0.10214E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -404406.24177089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.80230570
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01107190
eigenvalues EBANDS = -2186.23563948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.91316878 eV
energy without entropy = -433.92424069 energy(sigma->0) = -433.91685942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9685
total energy-change (2. order) : 0.5369120E+02 (-0.1112015E+02)
number of electron 674.0000010 magnetization 66.9017121
augmentation part 199.1086077 magnetization 48.2099827
Broyden mixing:
rms(total) = 0.69042E+01 rms(broyden)= 0.69038E+01
rms(prec ) = 0.71887E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9638
0.9638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403576.77553406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.89793233
PAW double counting = 52202.94896674 -50494.51996074
entropy T*S EENTRO = 0.00030749
eigenvalues EBANDS = -2878.67262576
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.22197371 eV
energy without entropy = -380.22228120 energy(sigma->0) = -380.22207621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10130
total energy-change (2. order) :-0.1396934E+03 (-0.1753809E+02)
number of electron 674.0000009 magnetization 64.0365686
augmentation part 192.9862732 magnetization 51.6862325
Broyden mixing:
rms(total) = 0.95454E+01 rms(broyden)= 0.95450E+01
rms(prec ) = 0.11159E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8129
1.2969 0.3290
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -404424.60392089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31699979
PAW double counting = 56827.26026327 -55158.34998234
entropy T*S EENTRO = -0.00760282
eigenvalues EBANDS = -2117.43006582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -519.91536854 eV
energy without entropy = -519.90776572 energy(sigma->0) = -519.91283426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.9662676E+02 (-0.6883291E+01)
number of electron 674.0000009 magnetization 62.2085398
augmentation part 200.1697582 magnetization 49.2570052
Broyden mixing:
rms(total) = 0.60506E+01 rms(broyden)= 0.60504E+01
rms(prec ) = 0.72268E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8138
1.6702 0.5021 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403978.86196235
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.33533059
PAW double counting = 60086.53525539 -58452.19652582
entropy T*S EENTRO = -0.00794071
eigenvalues EBANDS = -2435.99170152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.28860415 eV
energy without entropy = -423.28066344 energy(sigma->0) = -423.28595724
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) :-0.8479364E+00 (-0.5230546E+01)
number of electron 674.0000010 magnetization 59.9873916
augmentation part 201.0310479 magnetization 50.2519967
Broyden mixing:
rms(total) = 0.62312E+01 rms(broyden)= 0.62310E+01
rms(prec ) = 0.84342E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7975
2.0421 0.6847 0.3031 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403676.79488004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.75766034
PAW double counting = 61346.60661097 -59722.82248744
entropy T*S EENTRO = 0.00806427
eigenvalues EBANDS = -2729.79044891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -424.13654054 eV
energy without entropy = -424.14460481 energy(sigma->0) = -424.13922863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10377
total energy-change (2. order) : 0.2248330E+02 (-0.3946865E+01)
number of electron 674.0000010 magnetization 57.8932975
augmentation part 201.1128985 magnetization 41.8725474
Broyden mixing:
rms(total) = 0.53660E+01 rms(broyden)= 0.53658E+01
rms(prec ) = 0.65387E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7432
2.2783 0.7342 0.2865 0.2865 0.1304
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403884.87961830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.05735942
PAW double counting = 62310.49461044 -60692.72199566
entropy T*S EENTRO = 0.00894733
eigenvalues EBANDS = -2496.51148308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.65323959 eV
energy without entropy = -401.66218692 energy(sigma->0) = -401.65622203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9576
total energy-change (2. order) : 0.3520295E+02 (-0.9551347E+00)
number of electron 674.0000010 magnetization 57.1908984
augmentation part 201.4999397 magnetization 41.8419049
Broyden mixing:
rms(total) = 0.21892E+01 rms(broyden)= 0.21891E+01
rms(prec ) = 0.23046E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6884
2.0003 0.7090 0.7090 0.2919 0.2919 0.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403901.00653335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.35469707
PAW double counting = 63131.01930696 -61519.65077721
entropy T*S EENTRO = -0.02387072
eigenvalues EBANDS = -2441.04205294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.45028992 eV
energy without entropy = -366.42641919 energy(sigma->0) = -366.44233301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10076
total energy-change (2. order) :-0.5942168E+01 (-0.7416905E+00)
number of electron 674.0000010 magnetization 55.5051359
augmentation part 201.1426259 magnetization 39.3212537
Broyden mixing:
rms(total) = 0.18753E+01 rms(broyden)= 0.18752E+01
rms(prec ) = 0.21888E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7054
2.0941 0.7285 0.7285 0.7025 0.2781 0.2781 0.1278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403878.44131360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.18644536
PAW double counting = 62144.33939945 -60521.68309199
entropy T*S EENTRO = -0.00788680
eigenvalues EBANDS = -2477.68495076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.39245806 eV
energy without entropy = -372.38457126 energy(sigma->0) = -372.38982913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10030
total energy-change (2. order) :-0.2902506E+01 (-0.2782387E+00)
number of electron 674.0000010 magnetization 54.1904601
augmentation part 200.8775986 magnetization 37.9808011
Broyden mixing:
rms(total) = 0.12624E+01 rms(broyden)= 0.12623E+01
rms(prec ) = 0.13212E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6835
2.1097 0.8276 0.8276 0.7148 0.2864 0.2864 0.1278 0.2872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403924.25483856
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.67085236
PAW double counting = 62430.45168512 -60810.02005016
entropy T*S EENTRO = -0.01394090
eigenvalues EBANDS = -2429.02761225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.29496412 eV
energy without entropy = -375.28102322 energy(sigma->0) = -375.29031715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10286
total energy-change (2. order) :-0.3237873E+01 (-0.1438167E+00)
number of electron 674.0000010 magnetization 51.9389585
augmentation part 200.6671359 magnetization 35.7054200
Broyden mixing:
rms(total) = 0.13749E+01 rms(broyden)= 0.13748E+01
rms(prec ) = 0.15638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6707
2.0483 0.9629 0.9629 0.6803 0.4354 0.1279 0.2701 0.2701 0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403959.93221867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.98456040
PAW double counting = 62465.57350266 -60845.30178684
entropy T*S EENTRO = 0.00476752
eigenvalues EBANDS = -2394.76060196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.53283662 eV
energy without entropy = -378.53760414 energy(sigma->0) = -378.53442580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10565
total energy-change (2. order) :-0.4785718E+01 (-0.1662844E+00)
number of electron 674.0000010 magnetization 49.7445682
augmentation part 200.2913065 magnetization 34.0036693
Broyden mixing:
rms(total) = 0.13140E+01 rms(broyden)= 0.13140E+01
rms(prec ) = 0.15826E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6771
1.4185 1.4185 1.2212 0.7132 0.5483 0.5483 0.2800 0.2800 0.1278 0.2151
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -404005.66939908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.73946069
PAW double counting = 62249.11951951 -60626.35182510
entropy T*S EENTRO = 0.00238022
eigenvalues EBANDS = -2354.05763135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.31855484 eV
energy without entropy = -383.32093506 energy(sigma->0) = -383.31934824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10517
total energy-change (2. order) :-0.3332630E+01 (-0.1362207E+00)
number of electron 674.0000009 magnetization 47.2151408
augmentation part 200.0814017 magnetization 31.6934682
Broyden mixing:
rms(total) = 0.86925E+00 rms(broyden)= 0.86922E+00
rms(prec ) = 0.10100E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7149
1.9443 1.9443 0.7949 0.7949 0.5977 0.5977 0.2794 0.2794 0.1278 0.2968
0.2062
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -404020.92001665
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.31105517
PAW double counting = 62054.00767691 -60429.21377065
entropy T*S EENTRO = 0.00292949
eigenvalues EBANDS = -2341.73799974
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.65118520 eV
energy without entropy = -386.65411469 energy(sigma->0) = -386.65216169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10635
total energy-change (2. order) :-0.4186405E+01 (-0.9416349E-01)
number of electron 674.0000010 magnetization 45.3368877
augmentation part 200.0956851 magnetization 30.4087931
Broyden mixing:
rms(total) = 0.63835E+00 rms(broyden)= 0.63832E+00
rms(prec ) = 0.65824E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7068
2.0274 2.0274 0.7847 0.7847 0.5916 0.5916 0.4972 0.2792 0.2792 0.1278
0.2864 0.2039
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -404017.04818342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.10145042
PAW double counting = 61982.25633326 -60357.06604533
entropy T*S EENTRO = 0.00065385
eigenvalues EBANDS = -2346.98073934
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.83759030 eV
energy without entropy = -390.83824414 energy(sigma->0) = -390.83780825
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10476
total energy-change (2. order) :-0.2597047E+01 (-0.4899164E-01)
number of electron 674.0000010 magnetization 41.0603912
augmentation part 200.1385775 magnetization 26.7247133
Broyden mixing:
rms(total) = 0.59675E+00 rms(broyden)= 0.59674E+00
rms(prec ) = 0.60344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7389
2.1055 2.1055 0.9332 0.9332 0.6553 0.6553 0.6930 0.3722 0.2789 0.2789
0.1278 0.2633 0.2040
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -404010.79726272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.23369062
PAW double counting = 62010.14527557 -60385.53050282
entropy T*S EENTRO = -0.00822302
eigenvalues EBANDS = -2353.37655531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.43463741 eV
energy without entropy = -393.42641439 energy(sigma->0) = -393.43189640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11872
total energy-change (2. order) :-0.3945432E+01 (-0.1549553E+00)
number of electron 674.0000010 magnetization 37.1888520
augmentation part 200.2563757 magnetization 24.6253030
Broyden mixing:
rms(total) = 0.59202E+00 rms(broyden)= 0.59201E+00
rms(prec ) = 0.60412E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7734
2.2604 2.2604 1.2079 1.2079 0.6431 0.6431 0.6624 0.4602 0.2792 0.2792
0.1278 0.3358 0.2568 0.2034
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403998.49413186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.69287239
PAW double counting = 62076.44283940 -60453.04147558
entropy T*S EENTRO = -0.02469972
eigenvalues EBANDS = -2365.85441415
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.38006924 eV
energy without entropy = -397.35536952 energy(sigma->0) = -397.37183600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11827
total energy-change (2. order) :-0.2715772E+01 (-0.1124846E+00)
number of electron 674.0000010 magnetization 33.9458272
augmentation part 200.2981964 magnetization 22.9952491
Broyden mixing:
rms(total) = 0.57407E+00 rms(broyden)= 0.57406E+00
rms(prec ) = 0.59168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7818
2.4338 2.4338 1.3262 1.3262 0.6390 0.6390 0.6443 0.4367 0.4367 0.1278
0.2793 0.2793 0.2034 0.2756 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403989.00240817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.94287219
PAW double counting = 62073.88549253 -60450.76130491
entropy T*S EENTRO = -0.01745177
eigenvalues EBANDS = -2376.04198150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.09584136 eV
energy without entropy = -400.07838959 energy(sigma->0) = -400.09002410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11624
total energy-change (2. order) :-0.2586813E+01 (-0.7328802E-01)
number of electron 674.0000010 magnetization 27.6114623
augmentation part 200.2268111 magnetization 17.7438923
Broyden mixing:
rms(total) = 0.49333E+00 rms(broyden)= 0.49332E+00
rms(prec ) = 0.50837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9129
4.5011 2.2296 1.4691 1.4691 0.6566 0.6566 0.6815 0.6276 0.6276 0.2791
0.2791 0.1278 0.3311 0.2640 0.2060 0.2010
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403982.08375609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.99511269
PAW double counting = 62038.96093731 -60415.65657573
entropy T*S EENTRO = -0.00616941
eigenvalues EBANDS = -2383.79114340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.68265435 eV
energy without entropy = -402.67648494 energy(sigma->0) = -402.68059788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13159
total energy-change (2. order) :-0.4251211E+01 (-0.2107776E+00)
number of electron 674.0000010 magnetization 21.3606709
augmentation part 200.0959123 magnetization 13.7268402
Broyden mixing:
rms(total) = 0.48514E+00 rms(broyden)= 0.48513E+00
rms(prec ) = 0.50182E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0366
6.8688 2.2403 1.5469 1.5469 0.6616 0.6616 0.6987 0.6987 0.6905 0.1278
0.2791 0.2791 0.3506 0.3200 0.2558 0.2033 0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403964.41181158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.68657868
PAW double counting = 61945.05013050 -60321.35789136
entropy T*S EENTRO = -0.01814318
eigenvalues EBANDS = -2402.78166832
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.93386500 eV
energy without entropy = -406.91572182 energy(sigma->0) = -406.92781727
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12763
total energy-change (2. order) :-0.2619297E+01 (-0.1473503E+00)
number of electron 674.0000010 magnetization 20.9145577
augmentation part 200.0767967 magnetization 16.1688541
Broyden mixing:
rms(total) = 0.56077E+00 rms(broyden)= 0.56076E+00
rms(prec ) = 0.60202E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9763
6.7836 2.2203 1.5356 1.5356 0.6605 0.6605 0.6955 0.6955 0.7009 0.2791
0.2791 0.1278 0.3575 0.3176 0.2566 0.2034 0.1925 0.0711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403933.80304409
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.47951850
PAW double counting = 61849.00018016 -60225.23939644
entropy T*S EENTRO = -0.02799841
eigenvalues EBANDS = -2433.86136214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.55316215 eV
energy without entropy = -409.52516374 energy(sigma->0) = -409.54382934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10642
total energy-change (2. order) :-0.6443056E+00 (-0.3445839E-02)
number of electron 674.0000010 magnetization 21.9375103
augmentation part 200.0648911 magnetization 17.4251290
Broyden mixing:
rms(total) = 0.55484E+00 rms(broyden)= 0.55484E+00
rms(prec ) = 0.59733E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9454
6.5814 2.1739 1.5187 1.5187 0.5253 0.6575 0.6575 0.7051 0.7051 0.7046
0.2791 0.2791 0.3627 0.3243 0.1278 0.2560 0.2013 0.2013 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403931.05379797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.83361289
PAW double counting = 61840.07235225 -60216.29830434
entropy T*S EENTRO = -0.02739179
eigenvalues EBANDS = -2436.62287903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.19746773 eV
energy without entropy = -410.17007594 energy(sigma->0) = -410.18833714
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10227
total energy-change (2. order) : 0.1604640E+00 (-0.2193831E-02)
number of electron 674.0000010 magnetization 22.6838795
augmentation part 200.0687189 magnetization 17.6097740
Broyden mixing:
rms(total) = 0.53623E+00 rms(broyden)= 0.53623E+00
rms(prec ) = 0.57489E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9216
6.4182 2.1563 1.5110 1.5110 0.9575 0.6568 0.6568 0.7137 0.7137 0.6999
0.2791 0.2791 0.3419 0.3419 0.1278 0.2536 0.2033 0.1918 0.2088 0.2088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403937.45356221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.99453707
PAW double counting = 61864.70778290 -60240.99665757
entropy T*S EENTRO = -0.02940913
eigenvalues EBANDS = -2430.15863509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.03700376 eV
energy without entropy = -410.00759463 energy(sigma->0) = -410.02720072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10273
total energy-change (2. order) : 0.1518585E+00 (-0.1188093E-02)
number of electron 674.0000010 magnetization 24.6523407
augmentation part 200.0686464 magnetization 19.1543723
Broyden mixing:
rms(total) = 0.52046E+00 rms(broyden)= 0.52046E+00
rms(prec ) = 0.55952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9478
6.2751 1.9615 2.1649 1.5081 1.5081 0.6571 0.6571 0.7238 0.7238 0.7017
0.4338 0.4338 0.2791 0.2791 0.1278 0.3211 0.3211 0.2564 0.2035 0.1927
0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403941.04314106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.15622042
PAW double counting = 61878.88071654 -60255.18924032
entropy T*S EENTRO = -0.02973775
eigenvalues EBANDS = -2426.55890338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88514526 eV
energy without entropy = -409.85540752 energy(sigma->0) = -409.87523268
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11442
total energy-change (2. order) : 0.2740099E-01 (-0.3137705E-02)
number of electron 674.0000010 magnetization 27.9930700
augmentation part 200.0837898 magnetization 21.3451998
Broyden mixing:
rms(total) = 0.50059E+00 rms(broyden)= 0.50058E+00
rms(prec ) = 0.54924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0631
6.9179 3.7438 2.2091 1.5492 1.5492 0.9003 0.9003 0.6414 0.6414 0.7052
0.5889 0.5889 0.2791 0.2791 0.3682 0.1278 0.3201 0.2620 0.2552 0.2036
0.1914 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403945.33769065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.25358457
PAW double counting = 61895.46082179 -60271.74938691
entropy T*S EENTRO = -0.02540803
eigenvalues EBANDS = -2422.35860531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.85774427 eV
energy without entropy = -409.83233624 energy(sigma->0) = -409.84927493
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14776
total energy-change (2. order) :-0.9517776E+00 (-0.1928371E-01)
number of electron 674.0000010 magnetization 32.4651336
augmentation part 200.1464614 magnetization 24.0265135
Broyden mixing:
rms(total) = 0.51524E+00 rms(broyden)= 0.51523E+00
rms(prec ) = 0.56836E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1503
6.9541 6.1010 2.2260 1.5772 1.5772 0.9887 0.9887 0.6472 0.6472 0.6656
0.6656 0.6016 0.4179 0.2791 0.2791 0.1278 0.3381 0.3125 0.2597 0.2414
0.2035 0.1913 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403932.50408320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.53961857
PAW double counting = 61882.51033513 -60258.82960825
entropy T*S EENTRO = -0.00961265
eigenvalues EBANDS = -2435.41511175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.80952188 eV
energy without entropy = -410.79990922 energy(sigma->0) = -410.80631766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14314
total energy-change (2. order) :-0.1376612E-01 (-0.1393274E-01)
number of electron 674.0000009 magnetization 31.3680117
augmentation part 200.1343206 magnetization 21.6253626
Broyden mixing:
rms(total) = 0.62922E+00 rms(broyden)= 0.62921E+00
rms(prec ) = 0.64945E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0858
7.2392 5.2638 2.2188 1.5836 1.5836 0.9895 0.9895 0.6470 0.6470 0.6531
0.6531 0.6157 0.1482 0.4234 0.2791 0.2791 0.1278 0.3434 0.3120 0.2596
0.2416 0.2035 0.1913 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403932.21799801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.84383779
PAW double counting = 61938.41303963 -60314.88308396
entropy T*S EENTRO = -0.01219726
eigenvalues EBANDS = -2435.86582646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.82328799 eV
energy without entropy = -410.81109073 energy(sigma->0) = -410.81922224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10305
total energy-change (2. order) :-0.1488964E+00 (-0.6907381E-03)
number of electron 674.0000009 magnetization 24.0388109
augmentation part 200.1347494 magnetization 14.5567075
Broyden mixing:
rms(total) = 0.59233E+00 rms(broyden)= 0.59233E+00
rms(prec ) = 0.61676E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0612
9.0026 2.0707 2.1642 1.5574 1.6475 1.6475 1.0408 1.0408 0.6494 0.6494
0.6241 0.6241 0.6111 0.4961 0.2791 0.2791 0.3671 0.1278 0.3133 0.2784
0.2578 0.2409 0.2036 0.1913 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403929.97699814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.62138039
PAW double counting = 61923.87225872 -60300.32078544
entropy T*S EENTRO = -0.01370578
eigenvalues EBANDS = -2438.05327445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.97218442 eV
energy without entropy = -410.95847864 energy(sigma->0) = -410.96761583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15713
total energy-change (2. order) :-0.6730293E-01 (-0.2593600E-01)
number of electron 674.0000010 magnetization 19.6337319
augmentation part 200.1309445 magnetization 12.5156088
Broyden mixing:
rms(total) = 0.49118E+00 rms(broyden)= 0.49117E+00
rms(prec ) = 0.52699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1212
10.6322 2.0309 2.0309 2.1126 1.7001 1.7001 1.1039 1.1039 0.6522 0.6522
0.6391 0.6391 0.5837 0.4745 0.4745 0.2791 0.2791 0.1278 0.3403 0.3148
0.2584 0.2423 0.2036 0.2173 0.1912 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403906.52323241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.07145842
PAW double counting = 61859.50746135 -60236.16228133
entropy T*S EENTRO = -0.01998422
eigenvalues EBANDS = -2460.81184943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.03948734 eV
energy without entropy = -411.01950313 energy(sigma->0) = -411.03282594
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15065
total energy-change (2. order) :-0.2855369E+00 (-0.1218033E-01)
number of electron 674.0000009 magnetization 12.8979159
augmentation part 200.1065410 magnetization 7.8727459
Broyden mixing:
rms(total) = 0.50035E+00 rms(broyden)= 0.50034E+00
rms(prec ) = 0.52170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2492
14.2145 2.0981 2.0981 2.0677 1.7607 1.7607 1.2417 1.2417 0.6558 0.6558
0.6143 0.6166 0.6166 0.5879 0.5879 0.2791 0.2791 0.3657 0.1278 0.3159
0.2882 0.2600 0.2439 0.2035 0.1668 0.1916 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403884.46085887
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.46448434
PAW double counting = 61852.56080253 -60229.56542284
entropy T*S EENTRO = -0.02848301
eigenvalues EBANDS = -2482.19448669
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.32502426 eV
energy without entropy = -411.29654126 energy(sigma->0) = -411.31552993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15442
total energy-change (2. order) :-0.7712740E+00 (-0.2161277E-01)
number of electron 674.0000010 magnetization 8.9148472
augmentation part 200.1217100 magnetization 6.7621283
Broyden mixing:
rms(total) = 0.50754E+00 rms(broyden)= 0.50753E+00
rms(prec ) = 0.52660E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2814
16.0238 2.0504 2.0504 2.0178 1.8171 1.8171 1.2706 1.2706 0.6580 0.6580
0.6311 0.6311 0.6206 0.5915 0.5915 0.3696 0.2791 0.2791 0.1278 0.3173
0.2835 0.2835 0.2572 0.2376 0.2036 0.1913 0.1667 0.1830
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403845.00200796
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.32434448
PAW double counting = 61826.60408188 -60203.99802785
entropy T*S EENTRO = -0.00245811
eigenvalues EBANDS = -2520.92117094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.09629824 eV
energy without entropy = -412.09384012 energy(sigma->0) = -412.09547887
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13275
total energy-change (2. order) :-0.8115450E+00 (-0.4944018E-02)
number of electron 674.0000010 magnetization 8.1250342
augmentation part 200.1433656 magnetization 6.8647536
Broyden mixing:
rms(total) = 0.37310E+00 rms(broyden)= 0.37310E+00
rms(prec ) = 0.39624E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2384
16.0465 2.0509 2.0509 2.0173 1.8180 1.8180 1.2691 1.2691 0.6582 0.6582
0.6318 0.6318 0.6204 0.5892 0.5892 0.3692 0.2791 0.2791 0.1278 0.3172
0.2808 0.2808 0.2568 0.2363 0.2036 0.1913 0.1667 0.1826 0.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403826.67135440
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.35091005
PAW double counting = 61816.98436403 -60194.58076976
entropy T*S EENTRO = 0.01514902
eigenvalues EBANDS = -2538.90508241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.90784319 eV
energy without entropy = -412.92299221 energy(sigma->0) = -412.91289287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) :-0.3213043E+00 (-0.3681226E-03)
number of electron 674.0000010 magnetization 7.9163943
augmentation part 200.1420084 magnetization 6.7612524
Broyden mixing:
rms(total) = 0.33313E+00 rms(broyden)= 0.33313E+00
rms(prec ) = 0.35803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2280
16.0334 2.1145 2.1145 2.0058 1.8074 1.8074 1.2587 1.2587 0.6577 0.6577
0.6319 0.6319 0.6162 0.5833 0.5833 0.4520 0.4520 0.3675 0.2791 0.2791
0.1278 0.3165 0.2935 0.2694 0.2567 0.2397 0.2036 0.1913 0.1668 0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403823.58306873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01380857
PAW double counting = 61817.90502053 -60195.52739981
entropy T*S EENTRO = 0.01666979
eigenvalues EBANDS = -2541.95311815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.22914753 eV
energy without entropy = -413.24581732 energy(sigma->0) = -413.23470412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10519
total energy-change (2. order) :-0.1565743E+00 (-0.3328853E-03)
number of electron 674.0000010 magnetization 7.1131901
augmentation part 200.1431493 magnetization 6.0021139
Broyden mixing:
rms(total) = 0.32248E+00 rms(broyden)= 0.32248E+00
rms(prec ) = 0.34623E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2593
16.8159 2.2413 2.2413 1.9184 1.7910 1.7910 1.2600 1.2600 0.9246 0.9246
0.6550 0.6550 0.6249 0.6249 0.6335 0.6335 0.6094 0.2791 0.2791 0.3720
0.1278 0.3205 0.3205 0.2896 0.2590 0.2422 0.2036 0.1668 0.1913 0.1979
0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403821.01825771
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85069127
PAW double counting = 61825.66345850 -60203.31326353
entropy T*S EENTRO = 0.01678402
eigenvalues EBANDS = -2544.48407469
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.38572187 eV
energy without entropy = -413.40250588 energy(sigma->0) = -413.39131654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13475
total energy-change (2. order) :-0.4458765E+00 (-0.2072062E-02)
number of electron 674.0000010 magnetization 3.9924000
augmentation part 200.1566381 magnetization 3.0209117
Broyden mixing:
rms(total) = 0.27441E+00 rms(broyden)= 0.27441E+00
rms(prec ) = 0.28953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
19.3731 1.8486 1.8486 2.0333 2.0333 1.6176 1.6176 1.5962 1.0254 1.0254
0.7097 0.7097 0.6487 0.6487 0.6261 0.6261 0.6224 0.4598 0.2791 0.2791
0.3638 0.1278 0.3174 0.3026 0.2598 0.2560 0.2424 0.2036 0.1913 0.1668
0.1853 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403807.47812373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32417335
PAW double counting = 61855.78396614 -60233.60940487
entropy T*S EENTRO = 0.01650579
eigenvalues EBANDS = -2557.76765531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.83159835 eV
energy without entropy = -413.84810415 energy(sigma->0) = -413.83710028
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14904
total energy-change (2. order) :-0.3514849E+00 (-0.4299869E-02)
number of electron 674.0000010 magnetization 1.8405468
augmentation part 200.1970313 magnetization 1.2959048
Broyden mixing:
rms(total) = 0.12893E+00 rms(broyden)= 0.12892E+00
rms(prec ) = 0.13793E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3638
20.8606 2.3769 2.3769 1.7297 1.7297 1.7762 1.7762 1.5212 0.9370 0.9370
0.7775 0.7775 0.6450 0.6450 0.6431 0.6431 0.6182 0.5035 0.4006 0.2791
0.2791 0.3602 0.1278 0.3168 0.2943 0.2598 0.2509 0.2410 0.2036 0.1913
0.1668 0.1848 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403779.94358616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77381512
PAW double counting = 61885.03312234 -60263.22821362
entropy T*S EENTRO = 0.00591649
eigenvalues EBANDS = -2584.72307772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.18308329 eV
energy without entropy = -414.18899978 energy(sigma->0) = -414.18505545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13799
total energy-change (2. order) :-0.2442596E+00 (-0.2186769E-02)
number of electron 674.0000010 magnetization 1.2172089
augmentation part 200.2144653 magnetization 1.1019098
Broyden mixing:
rms(total) = 0.85934E-01 rms(broyden)= 0.85930E-01
rms(prec ) = 0.88697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
21.3296 2.4913 2.4913 1.7175 1.7175 1.7613 1.7613 1.5978 0.9371 0.9371
0.7273 0.7273 0.6460 0.6460 0.6723 0.6723 0.6392 0.4934 0.4934 0.2791
0.2791 0.3712 0.1278 0.3274 0.3146 0.2928 0.2595 0.2461 0.2438 0.2036
0.1913 0.1668 0.1846 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403761.65834030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43192555
PAW double counting = 61898.60018343 -60276.97997588
entropy T*S EENTRO = 0.00086059
eigenvalues EBANDS = -2602.72093657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42734289 eV
energy without entropy = -414.42820349 energy(sigma->0) = -414.42762976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11671
total energy-change (2. order) :-0.1739759E+00 (-0.6213020E-03)
number of electron 674.0000010 magnetization 0.8351733
augmentation part 200.2184773 magnetization 0.8716377
Broyden mixing:
rms(total) = 0.87786E-01 rms(broyden)= 0.87785E-01
rms(prec ) = 0.90708E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
21.7711 2.5710 2.5710 1.7112 1.7112 1.7523 1.7523 1.6976 0.9459 0.9459
0.7413 0.7413 0.7375 0.7375 0.6509 0.6509 0.6761 0.5574 0.5574 0.4117
0.2791 0.2791 0.3614 0.1278 0.3156 0.2966 0.2691 0.2591 0.2428 0.2349
0.2036 0.1913 0.1668 0.1846 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403752.77910422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22963636
PAW double counting = 61901.71134681 -60280.10151654
entropy T*S EENTRO = 0.00037308
eigenvalues EBANDS = -2611.56099456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.60131879 eV
energy without entropy = -414.60169187 energy(sigma->0) = -414.60144315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11268
total energy-change (2. order) :-0.9360724E-01 (-0.5037979E-03)
number of electron 674.0000010 magnetization 0.1789916
augmentation part 200.2228848 magnetization 0.3062853
Broyden mixing:
rms(total) = 0.94952E-01 rms(broyden)= 0.94951E-01
rms(prec ) = 0.10206E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
22.4660 2.6681 2.6681 1.7142 1.7142 1.9206 1.7557 1.7557 0.8516 0.8516
0.8807 0.8807 0.8527 0.8527 0.6480 0.6480 0.7536 0.5829 0.5829 0.4589
0.2791 0.2791 0.3667 0.1278 0.3164 0.3164 0.2920 0.2592 0.2471 0.2419
0.2036 0.1913 0.1668 0.1733 0.1852 0.1815
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403744.96802859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12016517
PAW double counting = 61900.76415122 -60279.12325840
entropy T*S EENTRO = 0.00132096
eigenvalues EBANDS = -2619.38821667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69492603 eV
energy without entropy = -414.69624700 energy(sigma->0) = -414.69536635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11926
total energy-change (2. order) :-0.5371926E-01 (-0.8755820E-03)
number of electron 674.0000010 magnetization -0.4630793
augmentation part 200.2320408 magnetization -0.1911544
Broyden mixing:
rms(total) = 0.96037E-01 rms(broyden)= 0.96036E-01
rms(prec ) = 0.10837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3776
22.9984 3.4240 2.1353 2.1353 1.7205 1.7205 1.7423 1.7423 1.2207 0.9570
0.9570 0.8016 0.8016 0.6469 0.6469 0.7176 0.7176 0.6003 0.6003 0.4933
0.4084 0.2791 0.2791 0.3609 0.1278 0.3160 0.3056 0.2801 0.2594 0.2457
0.2419 0.2036 0.1913 0.1846 0.1668 0.1742 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403731.77889529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03566929
PAW double counting = 61895.84112184 -60274.12966159
entropy T*S EENTRO = 0.00201182
eigenvalues EBANDS = -2632.61783163
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.74864530 eV
energy without entropy = -414.75065711 energy(sigma->0) = -414.74931590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11442
total energy-change (2. order) :-0.1620777E-01 (-0.6000755E-03)
number of electron 674.0000010 magnetization -0.9499668
augmentation part 200.2373753 magnetization -0.5701163
Broyden mixing:
rms(total) = 0.94327E-01 rms(broyden)= 0.94327E-01
rms(prec ) = 0.10696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3970
23.5710 4.1091 2.2308 1.7288 1.7288 1.9646 1.6735 1.6735 1.5177 1.1139
1.1139 0.7471 0.7471 0.6489 0.6489 0.6937 0.6937 0.6206 0.6206 0.6049
0.5125 0.2791 0.2791 0.3704 0.3512 0.1278 0.3149 0.2961 0.2707 0.2592
0.2431 0.2431 0.2036 0.1913 0.1846 0.1740 0.1668 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403721.20652083
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99573075
PAW double counting = 61892.44238385 -60270.67790329
entropy T*S EENTRO = 0.00366350
eigenvalues EBANDS = -2643.22114731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76485306 eV
energy without entropy = -414.76851656 energy(sigma->0) = -414.76607423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11213
total energy-change (2. order) :-0.1856102E-01 (-0.4280158E-03)
number of electron 674.0000010 magnetization -1.1694884
augmentation part 200.2356517 magnetization -0.7387007
Broyden mixing:
rms(total) = 0.89932E-01 rms(broyden)= 0.89932E-01
rms(prec ) = 0.98651E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4247
24.1487 4.9096 2.1984 2.1984 1.7298 1.7298 1.7337 1.7337 1.5466 1.1934
1.1934 0.7727 0.7727 0.7616 0.7616 0.6488 0.6488 0.6321 0.6112 0.6112
0.5271 0.4252 0.2791 0.2791 0.3653 0.1278 0.3212 0.3118 0.2965 0.2593
0.2619 0.2448 0.2420 0.2036 0.1913 0.1846 0.1740 0.1668 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403715.16126274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97193306
PAW double counting = 61888.82684082 -60267.00853801
entropy T*S EENTRO = 0.00446072
eigenvalues EBANDS = -2649.31578822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.78341408 eV
energy without entropy = -414.78787481 energy(sigma->0) = -414.78490099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11852
total energy-change (2. order) :-0.7377389E-01 (-0.7413970E-03)
number of electron 674.0000010 magnetization -0.8726140
augmentation part 200.2304774 magnetization -0.4617012
Broyden mixing:
rms(total) = 0.77566E-01 rms(broyden)= 0.77566E-01
rms(prec ) = 0.82188E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4332
24.1736 5.5079 2.3546 2.3546 1.7248 1.7248 1.8343 1.8343 1.3813 1.2484
1.2484 0.7999 0.7999 0.8224 0.8224 0.6478 0.6478 0.6297 0.6297 0.6414
0.5378 0.5378 0.2791 0.2791 0.3754 0.3582 0.1278 0.3123 0.3123 0.2897
0.2600 0.2583 0.2429 0.2429 0.2036 0.1913 0.1846 0.1740 0.1668 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403710.64638356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.90578333
PAW double counting = 61880.84094558 -60258.92300869
entropy T*S EENTRO = 0.00408762
eigenvalues EBANDS = -2653.93755252
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.85718797 eV
energy without entropy = -414.86127560 energy(sigma->0) = -414.85855051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11610
total energy-change (2. order) :-0.1045565E+00 (-0.5482174E-03)
number of electron 674.0000010 magnetization -0.4914319
augmentation part 200.2236002 magnetization -0.1800222
Broyden mixing:
rms(total) = 0.57830E-01 rms(broyden)= 0.57829E-01
rms(prec ) = 0.60316E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4331
24.0331 6.0492 2.5125 2.5125 1.7228 1.7228 1.8693 1.8693 1.3167 1.3167
1.2476 0.9128 0.9128 0.7834 0.7834 0.6478 0.6478 0.6696 0.6696 0.6621
0.5581 0.5581 0.4129 0.2791 0.2791 0.3669 0.1278 0.3335 0.3159 0.2989
0.2803 0.2595 0.2529 0.2436 0.2425 0.2036 0.1913 0.1846 0.1740 0.1668
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403710.65935623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81607749
PAW double counting = 61875.04136728 -60253.05691631
entropy T*S EENTRO = 0.00283409
eigenvalues EBANDS = -2654.00469110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.96174451 eV
energy without entropy = -414.96457861 energy(sigma->0) = -414.96268921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11970
total energy-change (2. order) :-0.1060221E+00 (-0.6813182E-03)
number of electron 674.0000010 magnetization -0.3112080
augmentation part 200.2182806 magnetization -0.1191230
Broyden mixing:
rms(total) = 0.35886E-01 rms(broyden)= 0.35885E-01
rms(prec ) = 0.36725E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4424
23.8340 6.6566 2.7300 2.7300 1.7227 1.7227 1.8554 1.8554 1.4393 1.3433
1.3433 0.9687 0.9687 0.7734 0.7734 0.6482 0.6482 0.7396 0.7396 0.6579
0.5981 0.5981 0.5090 0.2791 0.2791 0.3897 0.3629 0.1278 0.3251 0.3122
0.2971 0.2712 0.2593 0.2483 0.2444 0.2418 0.2036 0.1913 0.1846 0.1740
0.1668 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403711.24577406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72386728
PAW double counting = 61870.18973188 -60248.16866766
entropy T*S EENTRO = 0.00154297
eigenvalues EBANDS = -2653.46740732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.06776663 eV
energy without entropy = -415.06930960 energy(sigma->0) = -415.06828095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11600
total energy-change (2. order) :-0.8069306E-01 (-0.4740498E-03)
number of electron 674.0000010 magnetization -0.1511002
augmentation part 200.2189727 magnetization -0.0225077
Broyden mixing:
rms(total) = 0.25776E-01 rms(broyden)= 0.25775E-01
rms(prec ) = 0.26257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4528
23.6687 7.5725 2.7891 2.7891 1.7231 1.7231 1.8169 1.8169 1.7331 1.4591
1.4591 0.9747 0.9747 0.7749 0.7749 0.7791 0.7791 0.6482 0.6482 0.6213
0.6213 0.6188 0.5512 0.4533 0.2791 0.2791 0.1278 0.3781 0.3604 0.3153
0.3153 0.2961 0.2036 0.2682 0.2593 0.2414 0.2457 0.2457 0.1913 0.1846
0.1740 0.1668 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403711.27066912
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65118387
PAW double counting = 61868.38915576 -60246.38187664
entropy T*S EENTRO = 0.00112526
eigenvalues EBANDS = -2653.43631909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14845969 eV
energy without entropy = -415.14958495 energy(sigma->0) = -415.14883478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11820
total energy-change (2. order) :-0.6062085E-01 (-0.4437490E-03)
number of electron 674.0000010 magnetization -0.0742160
augmentation part 200.2209237 magnetization 0.0062521
Broyden mixing:
rms(total) = 0.16475E-01 rms(broyden)= 0.16474E-01
rms(prec ) = 0.17068E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4699
23.5218 8.8043 2.7355 2.7355 1.7235 1.7235 2.0937 1.7619 1.7619 1.5962
1.5962 0.9867 0.9867 0.7754 0.7754 0.8349 0.8349 0.6481 0.6481 0.6504
0.6504 0.6170 0.6170 0.5351 0.3982 0.2791 0.2791 0.1278 0.3651 0.3466
0.3123 0.3123 0.2943 0.2036 0.2677 0.2592 0.2414 0.2455 0.2455 0.1913
0.1846 0.1740 0.1668 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403710.87926758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59583134
PAW double counting = 61868.98229256 -60247.00212209
entropy T*S EENTRO = 0.00092956
eigenvalues EBANDS = -2653.80568460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.20908054 eV
energy without entropy = -415.21001010 energy(sigma->0) = -415.20939039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11409
total energy-change (2. order) :-0.4343035E-01 (-0.2321746E-03)
number of electron 674.0000010 magnetization -0.0648517
augmentation part 200.2199093 magnetization -0.0138328
Broyden mixing:
rms(total) = 0.13003E-01 rms(broyden)= 0.13002E-01
rms(prec ) = 0.14205E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
23.1125 9.5467 2.6769 1.6057 1.6057 2.0298 1.7172 1.7172 1.7091 1.7091
0.8458 0.8458 0.7781 0.7781 0.7603 0.7603 0.5710 0.5710 0.5337 0.5337
0.4500 0.4500 0.3739 0.3659 0.3360 0.1660 0.1675 0.1740 0.1778 0.1845
0.1914 0.2032 0.3157 0.2999 0.2954 0.2671 0.2587 0.2415 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403710.01317967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55286555
PAW double counting = 61869.49434866 -60247.52188288
entropy T*S EENTRO = 0.00083000
eigenvalues EBANDS = -2654.66443280
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.25251089 eV
energy without entropy = -415.25334088 energy(sigma->0) = -415.25278755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10897
total energy-change (2. order) :-0.3478092E-01 (-0.7773720E-04)
number of electron 674.0000010 magnetization -0.0919802
augmentation part 200.2203911 magnetization -0.0480785
Broyden mixing:
rms(total) = 0.90897E-02 rms(broyden)= 0.90894E-02
rms(prec ) = 0.98372E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4960
23.0858 10.2094 2.4815 2.4815 1.6151 1.6151 1.7938 1.7938 1.6374 1.6374
0.8453 0.8453 0.7612 0.7612 0.8077 0.8077 0.6887 0.5958 0.5958 0.5378
0.4444 0.4444 0.3983 0.3681 0.3578 0.1660 0.1674 0.1760 0.1741 0.1846
0.1913 0.2032 0.3209 0.3105 0.2968 0.2764 0.2677 0.2586 0.2415 0.2455
0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403708.87431118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51312090
PAW double counting = 61872.61686014 -60250.66748540
entropy T*S EENTRO = 0.00079203
eigenvalues EBANDS = -2655.77520857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.28729180 eV
energy without entropy = -415.28808384 energy(sigma->0) = -415.28755582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9994
total energy-change (2. order) :-0.2988669E-01 (-0.3076188E-04)
number of electron 674.0000010 magnetization -0.1239650
augmentation part 200.2203329 magnetization -0.0800415
Broyden mixing:
rms(total) = 0.76966E-02 rms(broyden)= 0.76964E-02
rms(prec ) = 0.80803E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5136
23.2898 10.7744 2.8457 2.8457 1.6087 1.6087 1.7407 1.7407 1.6678 1.6678
1.0189 0.8447 0.8447 0.7814 0.7814 0.7737 0.7737 0.6145 0.6145 0.5108
0.5108 0.5226 0.3971 0.3663 0.3663 0.3608 0.1624 0.1675 0.1721 0.1741
0.1847 0.1913 0.2036 0.3126 0.3126 0.2961 0.2415 0.2456 0.2456 0.2687
0.2625 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403708.42354898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.48394810
PAW double counting = 61873.61762940 -60251.67518065
entropy T*S EENTRO = 0.00075860
eigenvalues EBANDS = -2656.21972523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31717849 eV
energy without entropy = -415.31793709 energy(sigma->0) = -415.31743136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10574
total energy-change (2. order) :-0.3669731E-01 (-0.3007368E-04)
number of electron 674.0000010 magnetization -0.1095944
augmentation part 200.2205440 magnetization -0.0677129
Broyden mixing:
rms(total) = 0.77881E-02 rms(broyden)= 0.77880E-02
rms(prec ) = 0.81091E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5175
23.3728 11.2495 3.0543 3.0543 1.6212 1.6212 1.7550 1.7550 1.7110 1.7110
1.1181 0.8744 0.8744 0.7554 0.7554 0.8136 0.7295 0.6322 0.6322 0.5354
0.5354 0.5117 0.4473 0.4013 0.3723 0.3624 0.1623 0.1675 0.1720 0.1741
0.1848 0.1913 0.2036 0.3249 0.3122 0.2981 0.2950 0.2674 0.2584 0.2519
0.2416 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.80751655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.44528012
PAW double counting = 61874.01717373 -60252.07992136
entropy T*S EENTRO = 0.00075579
eigenvalues EBANDS = -2656.82858781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.35387580 eV
energy without entropy = -415.35463159 energy(sigma->0) = -415.35412773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9582
total energy-change (2. order) :-0.1736266E-01 (-0.1430577E-04)
number of electron 674.0000010 magnetization -0.0588485
augmentation part 200.2204398 magnetization -0.0257327
Broyden mixing:
rms(total) = 0.62076E-02 rms(broyden)= 0.62075E-02
rms(prec ) = 0.62961E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5137
23.2824 11.6137 3.1341 3.1341 1.6198 1.6198 1.7277 1.7277 1.7937 1.7937
1.3092 0.8428 0.8428 0.7880 0.7880 0.8555 0.8555 0.6900 0.6072 0.6072
0.5030 0.5030 0.5307 0.4003 0.3694 0.3489 0.3392 0.1633 0.1675 0.1737
0.1737 0.1847 0.1913 0.2035 0.3118 0.3118 0.2973 0.2918 0.2667 0.2591
0.2485 0.2415 0.2437 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.47046569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42634299
PAW double counting = 61874.27207961 -60252.33499827
entropy T*S EENTRO = 0.00072290
eigenvalues EBANDS = -2657.16386028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37123846 eV
energy without entropy = -415.37196136 energy(sigma->0) = -415.37147943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8554
total energy-change (2. order) :-0.3178602E-02 (-0.6504251E-05)
number of electron 674.0000010 magnetization 0.0101110
augmentation part 200.2201074 magnetization 0.0306017
Broyden mixing:
rms(total) = 0.38655E-02 rms(broyden)= 0.38654E-02
rms(prec ) = 0.39649E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2968
12.4432 12.4432 3.0427 1.7874 1.7874 2.2094 1.7273 1.7273 1.5894 1.0185
1.0185 0.7828 0.7828 0.7216 0.7216 0.5714 0.5714 0.6157 0.4889 0.4889
0.3997 0.3997 0.3682 0.3547 0.1658 0.1675 0.1740 0.1845 0.1918 0.3174
0.3133 0.2971 0.2863 0.2210 0.2664 0.2524 0.2446 0.2446 0.2404 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.61655077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42517908
PAW double counting = 61874.60710096 -60252.66726863
entropy T*S EENTRO = 0.00070248
eigenvalues EBANDS = -2657.02252046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37441707 eV
energy without entropy = -415.37511954 energy(sigma->0) = -415.37465122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7607
total energy-change (2. order) : 0.4678163E-04 (-0.3340696E-05)
number of electron 674.0000010 magnetization 0.0004815
augmentation part 200.2196001 magnetization 0.0058755
Broyden mixing:
rms(total) = 0.22428E-02 rms(broyden)= 0.22425E-02
rms(prec ) = 0.23277E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2987
12.6488 12.6488 3.3791 1.8488 1.8488 2.1523 1.8136 1.6345 1.6345 1.0640
1.0640 0.7800 0.7800 0.7304 0.7304 0.5569 0.5569 0.5764 0.5764 0.5167
0.4505 0.4061 0.3681 0.3681 0.1675 0.1660 0.1740 0.1845 0.1915 0.3204
0.3181 0.3003 0.2971 0.2779 0.2672 0.2313 0.2313 0.2541 0.2440 0.2440
0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.85010639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42905163
PAW double counting = 61874.41136476 -60252.46303396
entropy T*S EENTRO = 0.00070171
eigenvalues EBANDS = -2656.80128831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37437028 eV
energy without entropy = -415.37507199 energy(sigma->0) = -415.37460419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6712
total energy-change (2. order) :-0.9546162E-03 (-0.1109685E-05)
number of electron 674.0000010 magnetization -0.0357303
augmentation part 200.2196337 magnetization -0.0298579
Broyden mixing:
rms(total) = 0.18231E-02 rms(broyden)= 0.18229E-02
rms(prec ) = 0.19011E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3048
12.6513 12.6513 3.5968 1.8290 1.8290 2.2268 1.6720 1.6720 1.7188 1.6523
0.9756 0.7821 0.7821 0.8135 0.8135 0.6385 0.6385 0.6403 0.6403 0.5021
0.5021 0.4020 0.3731 0.3731 0.3450 0.1675 0.1662 0.1739 0.1845 0.1917
0.3181 0.3161 0.2188 0.2264 0.2970 0.2423 0.2423 0.2512 0.2524 0.2675
0.2831 0.2813
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.85799163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42863456
PAW double counting = 61874.27582511 -60252.32831547
entropy T*S EENTRO = 0.00070485
eigenvalues EBANDS = -2656.79312260
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37532490 eV
energy without entropy = -415.37602975 energy(sigma->0) = -415.37555985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6928
total energy-change (2. order) :-0.1445314E-02 (-0.1390232E-05)
number of electron 674.0000010 magnetization -0.0377678
augmentation part 200.2203864 magnetization -0.0265852
Broyden mixing:
rms(total) = 0.29754E-02 rms(broyden)= 0.29752E-02
rms(prec ) = 0.30079E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3257
12.9293 12.9293 4.1867 1.8474 1.8474 2.2926 2.1479 1.7095 1.7095 1.5897
0.7683 0.7683 0.9049 0.9049 0.8183 0.8183 0.5635 0.5635 0.5838 0.5838
0.5093 0.5093 0.4050 0.3764 0.3611 0.1663 0.1674 0.1738 0.1842 0.1912
0.1977 0.3338 0.3163 0.3123 0.2975 0.2258 0.2419 0.2419 0.2509 0.2509
0.2811 0.2743 0.2677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.63160723
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42603142
PAW double counting = 61873.64338718 -60251.69878171
entropy T*S EENTRO = 0.00071208
eigenvalues EBANDS = -2657.01545224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37677021 eV
energy without entropy = -415.37748230 energy(sigma->0) = -415.37700758
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6398
total energy-change (2. order) :-0.6162593E-03 (-0.4819631E-06)
number of electron 674.0000010 magnetization -0.0276440
augmentation part 200.2205439 magnetization -0.0166869
Broyden mixing:
rms(total) = 0.27233E-02 rms(broyden)= 0.27232E-02
rms(prec ) = 0.27500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3193
12.9309 12.9309 4.3373 1.8930 1.8930 2.2283 2.2283 1.7255 1.7255 1.6075
0.7543 0.7543 0.9526 0.9526 0.8168 0.8168 0.6186 0.6186 0.6005 0.6005
0.6062 0.4778 0.4778 0.4040 0.3751 0.3643 0.1674 0.1662 0.1738 0.1842
0.1907 0.1955 0.3321 0.3182 0.3127 0.2972 0.2234 0.2800 0.2656 0.2656
0.2512 0.2512 0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.50484830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42503372
PAW double counting = 61873.46283757 -60251.51802427
entropy T*S EENTRO = 0.00072047
eigenvalues EBANDS = -2657.14204595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37738647 eV
energy without entropy = -415.37810695 energy(sigma->0) = -415.37762663
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4625
total energy-change (2. order) :-0.2416751E-03 (-0.1458393E-06)
number of electron 674.0000010 magnetization -0.0111823
augmentation part 200.2203068 magnetization -0.0024967
Broyden mixing:
rms(total) = 0.20715E-02 rms(broyden)= 0.20713E-02
rms(prec ) = 0.20893E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1598
10.7977 6.5926 3.7334 2.0784 2.0784 2.4265 1.8363 1.6462 1.3230 1.3230
0.8395 0.8395 1.0386 0.7590 0.7590 0.6144 0.6144 0.6067 0.5469 0.5469
0.4158 0.4158 0.3710 0.3710 0.3273 0.3218 0.1673 0.1666 0.1739 0.1847
0.1945 0.2977 0.2130 0.2833 0.2668 0.2347 0.2519 0.2519 0.2421 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.52274605
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42515586
PAW double counting = 61873.64507860 -60251.70045126
entropy T*S EENTRO = 0.00071386
eigenvalues EBANDS = -2657.12431943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37762815 eV
energy without entropy = -415.37834201 energy(sigma->0) = -415.37786610
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6317
total energy-change (2. order) :-0.5689475E-03 (-0.3649837E-06)
number of electron 674.0000010 magnetization -0.0067129
augmentation part 200.2198085 magnetization -0.0012538
Broyden mixing:
rms(total) = 0.96136E-03 rms(broyden)= 0.96103E-03
rms(prec ) = 0.98500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1554
10.8675 6.0428 4.2267 2.0927 2.0927 2.5637 1.8987 1.6466 1.3569 1.3569
1.2337 0.8307 0.8307 0.7659 0.7659 0.6320 0.6320 0.6209 0.5500 0.5500
0.5088 0.4161 0.3674 0.3674 0.1673 0.1666 0.1739 0.1847 0.1941 0.3435
0.2128 0.3304 0.3125 0.2977 0.2832 0.2668 0.2348 0.2519 0.2519 0.2418
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.52620267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42520683
PAW double counting = 61874.00419871 -60252.05958016
entropy T*S EENTRO = 0.00070964
eigenvalues EBANDS = -2657.12146972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37819710 eV
energy without entropy = -415.37890673 energy(sigma->0) = -415.37843364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4855
total energy-change (2. order) :-0.4977128E-03 (-0.2407565E-06)
number of electron 674.0000010 magnetization -0.0081301
augmentation part 200.2197659 magnetization -0.0042004
Broyden mixing:
rms(total) = 0.71791E-03 rms(broyden)= 0.71748E-03
rms(prec ) = 0.74693E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1520
10.9210 5.1066 5.1066 2.7310 2.1568 2.1568 2.0115 1.6475 1.3427 1.3427
1.3187 0.8110 0.8110 0.7524 0.7524 0.7397 0.6489 0.6489 0.5666 0.5666
0.5697 0.4306 0.4169 0.3786 0.3688 0.1673 0.1666 0.1739 0.1847 0.1945
0.3190 0.3295 0.2977 0.2116 0.2829 0.2675 0.2642 0.2341 0.2507 0.2507
0.2429 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.48246450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42490493
PAW double counting = 61874.06042297 -60252.11621518
entropy T*S EENTRO = 0.00070529
eigenvalues EBANDS = -2657.16498859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37869481 eV
energy without entropy = -415.37940010 energy(sigma->0) = -415.37892991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4369
total energy-change (2. order) :-0.4742181E-03 (-0.2179787E-06)
number of electron 674.0000010 magnetization -0.0120986
augmentation part 200.2198189 magnetization -0.0084253
Broyden mixing:
rms(total) = 0.66372E-03 rms(broyden)= 0.66326E-03
rms(prec ) = 0.70077E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1686
11.0684 5.2772 5.2772 2.9936 2.1641 2.1641 2.2168 1.6496 1.3704 1.3136
1.3136 0.8357 0.8357 0.9356 0.9356 0.7445 0.6351 0.6351 0.6236 0.6236
0.5203 0.5203 0.4167 0.3887 0.3682 0.3606 0.3277 0.3180 0.1673 0.1666
0.1739 0.1847 0.1945 0.2977 0.2111 0.2818 0.2670 0.2318 0.2567 0.2501
0.2501 0.2431 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.41314827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42440092
PAW double counting = 61874.04197812 -60252.09796289
entropy T*S EENTRO = 0.00070976
eigenvalues EBANDS = -2657.23408694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37916903 eV
energy without entropy = -415.37987879 energy(sigma->0) = -415.37940561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5129
total energy-change (2. order) :-0.5627500E-03 (-0.3796690E-06)
number of electron 674.0000010 magnetization -0.0089268
augmentation part 200.2198880 magnetization -0.0049984
Broyden mixing:
rms(total) = 0.72337E-03 rms(broyden)= 0.72296E-03
rms(prec ) = 0.73557E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2017
11.1975 5.9685 5.9685 3.1465 2.1097 2.1097 2.3580 1.6173 1.6465 1.3186
1.3186 1.0924 0.8542 0.8542 0.8574 0.6743 0.6743 0.7423 0.6474 0.6474
0.5271 0.5271 0.4861 0.4146 0.3768 0.3706 0.1663 0.1674 0.1739 0.1846
0.1946 0.3389 0.3240 0.3059 0.2983 0.2107 0.2216 0.2796 0.2667 0.2539
0.2501 0.2486 0.2427 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.32393563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42369062
PAW double counting = 61874.03568315 -60252.09187563
entropy T*S EENTRO = 0.00070755
eigenvalues EBANDS = -2657.32294211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37973178 eV
energy without entropy = -415.38043933 energy(sigma->0) = -415.37996763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5358
total energy-change (2. order) :-0.4014444E-03 (-0.3559748E-06)
number of electron 674.0000010 magnetization -0.0038217
augmentation part 200.2198851 magnetization -0.0011979
Broyden mixing:
rms(total) = 0.46062E-03 rms(broyden)= 0.45997E-03
rms(prec ) = 0.46490E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2133
11.3841 6.5298 5.4732 3.0935 2.2682 1.6989 1.3869 1.3869 1.4143 1.4143
1.0413 0.7933 0.7933 0.8882 0.7373 0.5127 0.5127 0.5889 0.5889 0.4444
0.4444 0.4425 0.3828 0.3696 0.3394 0.1672 0.1739 0.1899 0.1847 0.3193
0.3047 0.2917 0.2102 0.2264 0.2805 0.2659 0.2517 0.2517 0.2421 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.26296698
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42332450
PAW double counting = 61874.08072876 -60252.13680878
entropy T*S EENTRO = 0.00070627
eigenvalues EBANDS = -2657.38405727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38013322 eV
energy without entropy = -415.38083949 energy(sigma->0) = -415.38036864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3947
total energy-change (2. order) :-0.8937436E-04 (-0.1176935E-06)
number of electron 674.0000010 magnetization -0.0018258
augmentation part 200.2198328 magnetization -0.0006834
Broyden mixing:
rms(total) = 0.22689E-03 rms(broyden)= 0.22557E-03
rms(prec ) = 0.23343E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
11.5295 7.4399 5.1635 3.1111 2.3276 1.7076 1.4954 1.4954 1.4128 1.4128
1.0481 1.0481 0.7825 0.7825 0.7375 0.6143 0.6143 0.5072 0.5072 0.5227
0.4676 0.4676 0.4020 0.3692 0.3617 0.1672 0.1742 0.1847 0.1904 0.1962
0.3251 0.2186 0.3072 0.3050 0.2915 0.2771 0.2658 0.2512 0.2512 0.2421
0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.26440142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42344395
PAW double counting = 61874.10946631 -60252.16535364
entropy T*S EENTRO = 0.00070424
eigenvalues EBANDS = -2657.38302231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38022260 eV
energy without entropy = -415.38092683 energy(sigma->0) = -415.38045734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3198
total energy-change (2. order) :-0.5622286E-04 (-0.5633424E-07)
number of electron 674.0000010 magnetization -0.0009368
augmentation part 200.2198212 magnetization -0.0004323
Broyden mixing:
rms(total) = 0.14764E-03 rms(broyden)= 0.14562E-03
rms(prec ) = 0.15732E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
11.5940 7.8806 5.0998 3.2686 2.3790 1.6922 1.6922 1.7384 1.2976 1.2976
1.2107 1.0643 0.8246 0.8246 0.7421 0.7223 0.5127 0.5127 0.6051 0.5487
0.4724 0.4724 0.4068 0.3837 0.3726 0.3527 0.1672 0.1742 0.1848 0.1932
0.1932 0.2070 0.3254 0.3053 0.2943 0.2943 0.2773 0.2661 0.2510 0.2510
0.2418 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.25784286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42347631
PAW double counting = 61874.10401497 -60252.15977421
entropy T*S EENTRO = 0.00070417
eigenvalues EBANDS = -2657.38979747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38027882 eV
energy without entropy = -415.38098299 energy(sigma->0) = -415.38051354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3560
total energy-change (2. order) :-0.5803254E-04 (-0.7294624E-07)
number of electron 674.0000010 magnetization -0.0021212
augmentation part 200.2197924 magnetization -0.0019040
Broyden mixing:
rms(total) = 0.13321E-03 rms(broyden)= 0.13097E-03
rms(prec ) = 0.14412E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2441
11.8467 8.2595 5.1620 3.4690 2.4733 1.8016 1.5827 1.5827 1.3955 1.3955
1.4386 1.0324 0.8667 0.7355 0.7355 0.7244 0.6663 0.5317 0.5317 0.6050
0.4801 0.4801 0.4197 0.4197 0.3711 0.3792 0.1672 0.1743 0.1842 0.1888
0.1937 0.1937 0.3263 0.3126 0.3035 0.2909 0.2771 0.2642 0.2642 0.2486
0.2385 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.24647515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42349238
PAW double counting = 61874.08993021 -60252.14549252
entropy T*S EENTRO = 0.00070364
eigenvalues EBANDS = -2657.40143569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38033685 eV
energy without entropy = -415.38104049 energy(sigma->0) = -415.38057140
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3252
total energy-change (2. order) :-0.3369173E-04 (-0.5420736E-07)
number of electron 674.0000010 magnetization -0.0022862
augmentation part 200.2197880 magnetization -0.0018042
Broyden mixing:
rms(total) = 0.99414E-04 rms(broyden)= 0.96390E-04
rms(prec ) = 0.99697E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2364
11.8591 8.3797 5.1030 3.5648 2.4788 1.8433 1.6085 1.6085 1.4476 1.4476
1.4865 0.9529 0.9529 0.7300 0.7300 0.7065 0.7065 0.5311 0.5311 0.6225
0.5691 0.4748 0.4748 0.4284 0.3840 0.3714 0.3452 0.1672 0.1742 0.1821
0.1836 0.1936 0.1936 0.3246 0.3076 0.2948 0.2898 0.2244 0.2774 0.2653
0.2529 0.2478 0.2419 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.22904359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42342026
PAW double counting = 61874.08257454 -60252.13816773
entropy T*S EENTRO = 0.00070371
eigenvalues EBANDS = -2657.41879801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38037054 eV
energy without entropy = -415.38107426 energy(sigma->0) = -415.38060511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2667
total energy-change (2. order) :-0.6222857E-05 (-0.1583000E-07)
number of electron 674.0000010 magnetization -0.0022862
augmentation part 200.2197880 magnetization -0.0018042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65259957
Ewald energy TEWEN = 353917.29570739
-Hartree energ DENC = -403707.22005301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42337613
PAW double counting = 61874.08497962 -60252.14058175
entropy T*S EENTRO = 0.00070434
eigenvalues EBANDS = -2657.42774238
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.38037677 eV
energy without entropy = -415.38108111 energy(sigma->0) = -415.38061155
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0569 2 -74.0507 3 -74.0576 4 -74.0450 5 -74.0446
6 -74.0466 7 -74.0632 8 -74.0365 9 -74.0577 10 -74.0543
11 -74.0559 12 -74.0556 13 -74.0661 14 -74.0419 15 -74.0403
16 -74.0352 17 -74.5754 18 -74.5622 19 -74.5636 20 -74.5655
21 -74.5630 22 -74.5550 23 -74.5717 24 -74.5737 25 -74.5621
26 -74.5599 27 -74.5610 28 -74.5788 29 -74.5660 30 -74.5834
31 -74.5655 32 -74.5809 33 -74.5572 34 -74.5804 35 -74.5759
36 -74.5568 37 -74.5760 38 -74.5534 39 -74.5651 40 -74.5820
41 -74.5445 42 -74.5863 43 -74.5656 44 -74.5640 45 -74.5580
46 -74.5587 47 -74.5673 48 -74.5685 49 -74.1931 50 -74.0628
51 -74.0700 52 -74.0264 53 -74.0476 54 -74.0802 55 -74.0664
56 -74.0679 57 -74.0598 58 -74.0720 59 -74.0629 60 -74.0275
61 -74.0638 62 -74.0553 63 -74.0511 64 -74.0391 65 -39.1424
66 -40.2438 67 -40.6846 68 -40.4643 69 -76.9795 70 -77.0680
71 -75.8439 72 -76.1825 73 -95.2504
E-fermi : -0.4041 XC(G=0): -5.1284 alpha+bet : -5.3838
Fermi energy: -0.4041178491
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6295 1.00000
2 -21.5659 1.00000
3 -20.9277 1.00000
4 -20.4786 1.00000
5 -11.4807 1.00000
6 -9.9935 1.00000
7 -9.4396 1.00000
8 -9.3531 1.00000
9 -8.6296 1.00000
10 -8.1570 1.00000
11 -8.1532 1.00000
12 -8.1513 1.00000
13 -8.1475 1.00000
14 -8.1461 1.00000
15 -8.1456 1.00000
16 -7.5285 1.00000
17 -7.4727 1.00000
18 -7.3218 1.00000
19 -7.2241 1.00000
20 -7.2198 1.00000
21 -7.2185 1.00000
22 -7.0977 1.00000
23 -7.0795 1.00000
24 -7.0778 1.00000
25 -7.0767 1.00000
26 -7.0663 1.00000
27 -7.0653 1.00000
28 -7.0634 1.00000
29 -7.0596 1.00000
30 -7.0509 1.00000
31 -6.6474 1.00000
32 -6.6233 1.00000
33 -6.6154 1.00000
34 -6.6150 1.00000
35 -6.4283 1.00000
36 -6.3265 1.00000
37 -6.3188 1.00000
38 -6.3179 1.00000
39 -6.3154 1.00000
40 -6.3134 1.00000
41 -6.3110 1.00000
42 -6.3104 1.00000
43 -6.3063 1.00000
44 -6.3057 1.00000
45 -6.3037 1.00000
46 -6.3012 1.00000
47 -6.2982 1.00000
48 -6.2955 1.00000
49 -6.2926 1.00000
50 -6.2380 1.00000
51 -6.2172 1.00000
52 -6.2145 1.00000
53 -6.1803 1.00000
54 -6.1546 1.00000
55 -6.1478 1.00000
56 -6.1445 1.00000
57 -6.1405 1.00000
58 -6.1387 1.00000
59 -6.0996 1.00000
60 -6.0689 1.00000
61 -5.9600 1.00000
62 -5.9577 1.00000
63 -5.9559 1.00000
64 -5.9483 1.00000
65 -5.9195 1.00000
66 -5.8679 1.00000
67 -5.8309 1.00000
68 -5.8276 1.00000
69 -5.8234 1.00000
70 -5.8230 1.00000
71 -5.8181 1.00000
72 -5.7982 1.00000
73 -5.4856 1.00000
74 -5.4816 1.00000
75 -5.4782 1.00000
76 -5.4756 1.00000
77 -5.4731 1.00000
78 -5.4689 1.00000
79 -5.3864 1.00000
80 -5.3837 1.00000
81 -5.3708 1.00000
82 -5.3250 1.00000
83 -5.3216 1.00000
84 -5.3190 1.00000
85 -5.3148 1.00000
86 -5.3136 1.00000
87 -5.3060 1.00000
88 -5.2804 1.00000
89 -5.2783 1.00000
90 -5.2734 1.00000
91 -5.2717 1.00000
92 -5.2702 1.00000
93 -5.2660 1.00000
94 -4.8819 1.00000
95 -4.8779 1.00000
96 -4.8728 1.00000
97 -4.8670 1.00000
98 -4.8636 1.00000
99 -4.8548 1.00000
100 -4.8147 1.00000
101 -4.8128 1.00000
102 -4.8104 1.00000
103 -4.8097 1.00000
104 -4.8073 1.00000
105 -4.8058 1.00000
106 -4.8033 1.00000
107 -4.8011 1.00000
108 -4.8001 1.00000
109 -4.7985 1.00000
110 -4.7941 1.00000
111 -4.7846 1.00000
112 -4.6843 1.00000
113 -4.6777 1.00000
114 -4.6759 1.00000
115 -4.6719 1.00000
116 -4.6685 1.00000
117 -4.6667 1.00000
118 -4.4115 1.00000
119 -4.4010 1.00000
120 -4.3937 1.00000
121 -4.3892 1.00000
122 -4.3843 1.00000
123 -4.3806 1.00000
124 -4.3770 1.00000
125 -4.3712 1.00000
126 -4.3687 1.00000
127 -4.3133 1.00000
128 -4.3078 1.00000
129 -4.3006 1.00000
130 -4.2780 1.00000
131 -4.2583 1.00000
132 -4.2369 1.00000
133 -4.2282 1.00000
134 -4.2268 1.00000
135 -4.2236 1.00000
136 -4.2169 1.00000
137 -4.1937 1.00000
138 -4.1118 1.00000
139 -4.0903 1.00000
140 -4.0863 1.00000
141 -4.0843 1.00000
142 -4.0815 1.00000
143 -4.0775 1.00000
144 -4.0713 1.00000
145 -4.0597 1.00000
146 -4.0588 1.00000
147 -3.9761 1.00000
148 -3.9479 1.00000
149 -3.9440 1.00000
150 -3.8547 1.00000
151 -3.8503 1.00000
152 -3.8489 1.00000
153 -3.8466 1.00000
154 -3.8409 1.00000
155 -3.8136 1.00000
156 -3.8055 1.00000
157 -3.7494 1.00000
158 -3.7443 1.00000
159 -3.7392 1.00000
160 -3.6828 1.00000
161 -3.5996 1.00000
162 -3.5946 1.00000
163 -3.5906 1.00000
164 -3.5887 1.00000
165 -3.5880 1.00000
166 -3.5850 1.00000
167 -3.4940 1.00000
168 -3.4935 1.00000
169 -3.4917 1.00000
170 -3.4818 1.00000
171 -3.4801 1.00000
172 -3.4761 1.00000
173 -3.4697 1.00000
174 -3.4662 1.00000
175 -3.4226 1.00000
176 -3.4173 1.00000
177 -3.4135 1.00000
178 -3.4102 1.00000
179 -3.4077 1.00000
180 -3.4013 1.00000
181 -3.3989 1.00000
182 -3.3955 1.00000
183 -3.3942 1.00000
184 -3.3932 1.00000
185 -3.3898 1.00000
186 -3.3872 1.00000
187 -3.3846 1.00000
188 -3.3820 1.00000
189 -3.3756 1.00000
190 -3.3738 1.00000
191 -3.3706 1.00000
192 -3.3693 1.00000
193 -3.3618 1.00000
194 -3.3594 1.00000
195 -3.2699 1.00000
196 -3.2618 1.00000
197 -3.2602 1.00000
198 -3.2579 1.00000
199 -3.2518 1.00000
200 -3.2434 1.00000
201 -3.2090 1.00000
202 -3.2034 1.00000
203 -3.1919 1.00000
204 -3.1893 1.00000
205 -3.1840 1.00000
206 -3.1702 1.00000
207 -3.1431 1.00000
208 -3.1047 1.00000
209 -3.0993 1.00000
210 -3.0954 1.00000
211 -3.0783 1.00000
212 -3.0713 1.00000
213 -3.0665 1.00000
214 -3.0616 1.00000
215 -3.0536 1.00000
216 -2.9812 1.00000
217 -2.6930 1.00000
218 -2.6865 1.00000
219 -2.6846 1.00000
220 -2.6801 1.00000
221 -2.6767 1.00000
222 -2.6747 1.00000
223 -2.6353 1.00000
224 -2.6320 1.00000
225 -2.6278 1.00000
226 -2.6261 1.00000
227 -2.6222 1.00000
228 -2.6200 1.00000
229 -2.5666 1.00000
230 -2.5609 1.00000
231 -2.5588 1.00000
232 -2.5127 1.00000
233 -2.5094 1.00000
234 -2.4834 1.00000
235 -2.4499 1.00000
236 -2.4217 1.00000
237 -2.4183 1.00000
238 -2.4117 1.00000
239 -2.4109 1.00000
240 -2.4085 1.00000
241 -2.4037 1.00000
242 -2.3506 1.00000
243 -2.3400 1.00000
244 -2.3343 1.00000
245 -2.3291 1.00000
246 -2.3248 1.00000
247 -2.2551 1.00000
248 -2.0474 1.00000
249 -2.0390 1.00000
250 -2.0344 1.00000
251 -2.0258 1.00000
252 -2.0242 1.00000
253 -2.0226 1.00000
254 -1.9878 1.00000
255 -1.9662 1.00000
256 -1.9612 1.00000
257 -1.9592 1.00000
258 -1.9493 1.00000
259 -1.9472 1.00000
260 -1.9450 1.00000
261 -1.9426 1.00000
262 -1.9192 1.00000
263 -1.9157 1.00000
264 -1.9143 1.00000
265 -1.9119 1.00000
266 -1.9081 1.00000
267 -1.9034 1.00000
268 -1.8261 1.00000
269 -1.7483 1.00000
270 -1.7431 1.00000
271 -1.7392 1.00000
272 -1.7321 1.00000
273 -1.7228 1.00000
274 -1.7208 1.00000
275 -1.6848 1.00000
276 -1.6768 1.00000
277 -1.6725 1.00000
278 -1.6653 1.00000
279 -1.6414 1.00000
280 -1.6312 1.00000
281 -1.6231 1.00000
282 -1.6193 1.00000
283 -1.6087 1.00000
284 -1.6077 1.00000
285 -1.5880 1.00000
286 -1.5758 1.00000
287 -1.4963 1.00000
288 -1.4736 1.00000
289 -1.4680 1.00000
290 -1.4595 1.00000
291 -1.4579 1.00000
292 -1.4550 1.00000
293 -1.4472 1.00000
294 -1.4394 1.00000
295 -1.3485 1.00000
296 -1.3467 1.00000
297 -1.3385 1.00000
298 -1.1710 1.00000
299 -1.1536 1.00000
300 -1.1361 1.00000
301 -0.9496 1.00000
302 -0.9424 1.00000
303 -0.9350 1.00000
304 -0.9328 1.00000
305 -0.9305 1.00000
306 -0.9284 1.00000
307 -0.8705 1.00000
308 -0.8677 1.00000
309 -0.7881 1.00000
310 -0.7491 1.00000
311 -0.7406 1.00000
312 -0.7367 1.00000
313 -0.7340 1.00000
314 -0.7251 1.00000
315 -0.6757 1.00000
316 -0.6230 1.00000
317 -0.6169 1.00000
318 -0.5856 1.00000
319 -0.5381 1.00050
320 -0.5367 1.00057
321 -0.5325 1.00085
322 -0.4341 0.91993
323 -0.4182 0.72832
324 -0.3814 0.15566
325 -0.3712 0.05588
326 -0.3703 0.04870
327 -0.3693 0.04140
328 -0.3644 0.01148
329 -0.3625 0.00226
330 -0.3590 -0.01180
331 -0.3550 -0.02309
332 -0.3517 -0.02945
333 -0.3492 -0.03257
334 -0.3427 -0.03546
335 -0.3320 -0.03014
336 -0.2985 -0.00547
337 -0.2947 -0.00416
338 -0.2936 -0.00383
339 -0.1662 -0.00000
340 -0.1493 -0.00000
341 -0.1326 -0.00000
342 -0.1301 -0.00000
343 -0.1222 -0.00000
344 -0.1197 -0.00000
345 -0.1188 -0.00000
346 -0.1095 -0.00000
347 -0.1057 -0.00000
348 -0.1053 -0.00000
349 -0.1040 -0.00000
350 -0.0992 -0.00000
351 -0.0932 -0.00000
352 -0.0894 -0.00000
353 0.0002 -0.00000
354 0.1809 -0.00000
355 0.1838 -0.00000
356 0.1891 -0.00000
357 0.2114 -0.00000
358 0.2118 -0.00000
359 0.2143 -0.00000
360 0.2738 -0.00000
361 0.5434 -0.00000
362 0.5626 -0.00000
363 0.5724 -0.00000
364 1.6572 0.00000
365 1.6673 0.00000
366 1.6690 0.00000
367 1.6714 0.00000
368 1.6721 0.00000
369 1.6723 0.00000
370 1.7235 0.00000
371 1.9141 0.00000
372 1.9644 0.00000
373 1.9807 0.00000
374 1.9877 0.00000
375 1.9963 0.00000
376 2.0115 0.00000
377 2.0185 0.00000
378 2.1020 0.00000
379 2.1820 0.00000
380 2.1960 0.00000
381 2.2018 0.00000
382 2.2058 0.00000
383 2.2084 0.00000
384 2.2463 0.00000
385 2.3254 0.00000
386 2.3376 0.00000
387 2.3467 0.00000
388 2.5581 0.00000
389 2.6788 0.00000
390 2.6823 0.00000
391 2.7213 0.00000
392 3.2757 0.00000
393 3.2937 0.00000
394 3.3124 0.00000
395 3.3272 0.00000
396 3.3795 0.00000
397 3.3925 0.00000
398 4.0498 0.00000
399 4.2449 0.00000
400 4.3144 0.00000
401 4.3210 0.00000
402 4.3535 0.00000
403 4.4025 0.00000
404 4.5928 0.00000
405 4.8348 0.00000
406 5.1396 0.00000
407 5.1577 0.00000
408 5.1738 0.00000
409 5.1808 0.00000
410 5.1951 0.00000
411 5.2414 0.00000
412 5.2579 0.00000
413 5.5866 0.00000
414 5.6066 0.00000
415 5.6472 0.00000
416 5.6838 0.00000
417 5.7239 0.00000
418 5.7532 0.00000
419 5.8033 0.00000
420 5.9031 0.00000
421 6.0964 0.00000
422 6.1338 0.00000
423 6.1633 0.00000
424 6.1980 0.00000
425 6.2275 0.00000
426 6.2550 0.00000
427 6.3336 0.00000
428 6.3491 0.00000
429 6.4431 0.00000
430 6.5414 0.00000
431 6.7338 0.00000
432 6.7622 0.00000
433 6.7836 0.00000
434 6.8641 0.00000
435 6.9052 0.00000
436 6.9431 0.00000
437 6.9705 0.00000
438 6.9820 0.00000
439 6.9853 0.00000
440 6.9924 0.00000
441 7.0868 0.00000
442 7.2048 0.00000
443 7.2650 0.00000
444 7.3681 0.00000
445 7.4051 0.00000
446 7.4173 0.00000
447 7.4359 0.00000
448 7.4911 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.6294 1.00000
2 -21.5657 1.00000
3 -20.9276 1.00000
4 -20.4785 1.00000
5 -11.4806 1.00000
6 -9.7512 1.00000
7 -9.4387 1.00000
8 -9.3531 1.00000
9 -9.0654 1.00000
10 -8.4564 1.00000
11 -8.4546 1.00000
12 -8.3915 1.00000
13 -7.7573 1.00000
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soft charge-density along one line, spin component 1
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.76310
E6 (eV) : -19.9683
E8 (eV) : -17.7948
% E8 : 47.12
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65260 1353.65260 1353.65260
Ewald 389210.41219389203.53013************ 373.65083 -165.03967 170.58852
Hartree399414.61794399411.57927************ 293.80031 -66.65016 148.64868
E(xc) -2990.68094 -2990.74140 -3009.14050 0.23164 -0.31483 -0.00193
Local ************************807452.68594 -666.55043 217.15463 -316.71840
n-local 302.31183 302.25327 240.38465 1.54743 -0.46876 -2.13317
augment 3337.85857 3337.85093 3451.18769 -0.44035 -0.39178 -0.26932
Kinetic 9872.30852 9862.12948 10148.46840 -2.33436 14.91903 1.45175
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.70344 -39.70880 -26.86700 -0.04481 -0.00398 -0.01840
-------------------------------------------------------------------------------------
Total -68.77041 -68.39759 -5.53364 -0.13974 -0.79552 1.54773
in kB -35.62700 -35.43386 -2.86674 -0.07239 -0.41212 0.80181
external pressure = -24.64 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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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
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.777E+00 -.101E+01 0.287E+04 0.791E+00 0.101E+01 -.287E+04 -.125E-01 -.260E-02 -.104E+01 -.293E-03 0.260E-04 -.410E-03
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-.570E+00 -.800E+00 0.288E+04 0.566E+00 0.766E+00 -.288E+04 0.745E-02 0.329E-01 -.103E+01 -.186E-03 0.107E-03 -.311E-03
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0.271E+01 -.217E+00 0.107E+04 -.268E+01 0.213E+00 -.107E+04 -.238E-01 -.485E-03 -.329E+00 -.480E-03 0.255E-03 0.542E-03
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0.227E+01 0.144E+01 0.108E+04 -.223E+01 -.143E+01 -.108E+04 -.342E-01 -.122E-01 -.319E+00 -.368E-03 -.130E-03 0.455E-03
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0.186E+01 0.590E+00 0.107E+04 -.185E+01 -.548E+00 -.107E+04 -.201E-01 -.441E-01 -.364E+00 0.825E-06 0.293E-03 0.652E-03
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0.122E+01 -.326E+01 0.107E+04 -.119E+01 0.318E+01 -.107E+04 -.317E-01 0.695E-01 -.444E+00 -.127E-04 0.311E-03 0.316E-03
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0.255E+01 -.278E+01 0.107E+04 -.256E+01 0.274E+01 -.107E+04 0.421E-02 0.438E-01 -.373E+00 -.704E-03 0.229E-03 0.415E-03
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0.194E+01 -.250E+01 0.107E+04 -.192E+01 0.250E+01 -.107E+04 -.278E-01 -.845E-02 -.379E+00 -.336E-03 0.100E-03 0.582E-03
0.926E+01 0.102E+02 -.742E+03 -.924E+01 -.102E+02 0.742E+03 -.234E-01 -.165E-01 0.366E+00 -.652E-03 -.308E-03 0.979E-03
0.160E+02 -.250E+01 -.748E+03 -.160E+02 0.253E+01 0.748E+03 -.118E-01 -.264E-01 0.382E+00 -.720E-03 0.159E-03 0.811E-03
0.818E+01 0.141E+01 -.756E+03 -.821E+01 -.146E+01 0.756E+03 0.250E-01 0.524E-01 0.475E+00 -.292E-03 0.107E-03 0.822E-03
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0.134E+01 -.399E+01 -.752E+03 -.138E+01 0.396E+01 0.752E+03 0.391E-01 0.262E-01 0.468E+00 -.533E-04 -.104E-03 0.888E-03
0.228E+01 -.255E+01 -.772E+03 -.228E+01 0.255E+01 0.772E+03 -.532E-02 -.232E-02 0.414E+00 -.289E-03 -.350E-04 0.558E-03
-.166E+02 0.449E+01 -.756E+03 0.166E+02 -.448E+01 0.756E+03 -.295E-01 -.128E-01 0.354E+00 0.765E-03 0.293E-03 0.713E-03
-.107E+02 0.184E+02 -.774E+03 0.105E+02 -.182E+02 0.774E+03 0.153E+00 -.123E+00 0.919E-01 0.471E-03 -.349E-03 0.802E-03
0.689E+01 -.107E+01 -.743E+03 -.684E+01 0.958E+00 0.743E+03 -.592E-01 0.103E+00 0.180E+00 -.626E-04 0.384E-03 0.966E-03
-.807E+01 0.715E+01 -.772E+03 0.805E+01 -.715E+01 0.772E+03 0.544E-02 0.757E-02 0.435E+00 0.469E-03 0.959E-04 0.632E-03
-.220E+01 -.150E+02 -.750E+03 0.218E+01 0.150E+02 0.750E+03 0.180E-01 0.217E-01 0.394E+00 0.349E-03 0.275E-03 0.885E-03
0.404E+01 -.978E+01 -.768E+03 -.407E+01 0.976E+01 0.768E+03 0.173E-01 0.232E-01 0.371E+00 0.941E-06 0.252E-03 0.834E-03
0.132E+02 -.127E+02 -.752E+03 -.131E+02 0.128E+02 0.752E+03 -.746E-01 -.471E-01 0.463E+00 -.409E-03 0.307E-03 0.836E-03
-.443E+00 0.189E+01 -.774E+03 0.470E+00 -.185E+01 0.774E+03 -.302E-01 -.433E-01 0.427E+00 0.303E-04 -.320E-03 0.664E-03
-.758E+01 0.508E+02 -.245E+04 0.827E+01 -.507E+02 0.244E+04 -.713E+00 -.142E+00 0.260E+01 -.202E-03 -.223E-04 0.596E-03
0.145E+02 0.371E+02 -.256E+04 -.146E+02 -.375E+02 0.256E+04 0.800E-01 0.403E+00 0.111E+01 -.234E-03 -.337E-03 0.284E-03
0.710E+02 0.125E+02 -.254E+04 -.716E+02 -.125E+02 0.254E+04 0.597E+00 -.553E-01 0.159E+01 -.345E-03 -.104E-03 0.175E-03
-.263E+02 0.505E+02 -.260E+04 0.263E+02 -.506E+02 0.260E+04 -.691E-01 0.110E+00 0.881E+00 -.276E-04 -.444E-03 0.217E-03
0.835E+02 -.322E+02 -.251E+04 -.836E+02 0.324E+02 0.251E+04 0.103E+00 -.209E+00 0.106E+01 -.219E-03 0.179E-03 0.402E-03
0.263E+02 -.204E+02 -.262E+04 -.263E+02 0.204E+02 0.262E+04 0.552E-02 -.657E-02 0.999E+00 -.180E-03 -.657E-04 -.379E-04
0.126E+02 -.733E+01 -.262E+04 -.127E+02 0.737E+01 0.261E+04 0.102E+00 -.445E-01 0.100E+01 -.187E-03 0.840E-04 -.681E-04
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0.174E+02 -.215E+02 -.261E+04 -.175E+02 0.214E+02 0.261E+04 0.179E-01 0.587E-01 0.102E+01 0.897E-04 0.504E-04 0.791E-04
-.171E+02 0.180E+02 -.262E+04 0.170E+02 -.180E+02 0.262E+04 0.730E-01 -.453E-01 0.985E+00 0.180E-03 0.307E-04 -.134E-03
-.600E+01 0.268E+00 -.263E+04 0.600E+01 -.274E+00 0.263E+04 0.615E-03 0.762E-02 0.990E+00 0.173E-03 -.412E-04 -.151E-04
-.594E+02 0.623E+02 -.256E+04 0.596E+02 -.623E+02 0.256E+04 -.211E+00 -.214E-01 0.102E+01 0.355E-03 0.119E-03 0.261E-03
-.320E+02 -.596E+02 -.256E+04 0.320E+02 0.596E+02 0.256E+04 -.244E-01 0.403E-01 0.102E+01 0.181E-03 0.358E-04 0.206E-03
-.230E+02 -.110E+02 -.244E+04 0.232E+02 0.112E+02 0.244E+04 -.121E+00 -.277E+00 0.688E+00 0.229E-03 0.333E-03 0.481E-03
0.353E+02 -.818E+02 -.255E+04 -.353E+02 0.817E+02 0.255E+04 -.914E-01 0.129E+00 0.526E+00 0.104E-03 0.872E-04 0.248E-03
-.789E+02 0.961E+00 -.257E+04 0.788E+02 -.101E+01 0.257E+04 0.118E+00 0.440E-01 0.511E+00 0.168E-03 0.246E-03 0.141E-05
-.535E+02 0.187E+02 -.257E+03 0.549E+02 -.183E+02 0.256E+03 -.179E+01 0.141E+00 0.147E+01 -.207E-04 0.196E-04 -.267E-04
0.113E+02 -.486E+02 -.231E+03 -.108E+02 0.514E+02 0.224E+03 -.486E+00 -.268E+01 0.696E+01 0.180E-04 -.858E-05 -.131E-04
-.365E+02 0.832E+02 -.336E+03 0.409E+02 -.900E+02 0.339E+03 -.429E+01 0.660E+01 -.316E+01 -.414E-05 0.287E-04 -.496E-04
0.107E+02 -.461E+02 -.340E+03 -.930E+01 0.529E+02 0.345E+03 -.137E+01 -.670E+01 -.475E+01 0.204E-04 0.219E-04 -.359E-04
0.231E+03 -.172E+03 -.173E+04 -.263E+03 0.178E+03 0.175E+04 0.319E+02 -.608E+01 -.251E+02 0.145E-03 -.362E-04 -.109E-03
0.112E+03 0.881E+02 -.183E+04 -.143E+03 -.898E+02 0.180E+04 0.309E+02 0.177E+01 0.315E+02 0.526E-04 0.148E-03 -.223E-03
0.583E+02 0.192E+03 -.176E+04 -.753E+02 -.219E+03 0.180E+04 0.172E+02 0.269E+02 -.405E+02 0.102E-04 0.254E-03 -.230E-04
-.258E+03 -.205E+03 -.172E+04 0.286E+03 0.235E+03 0.173E+04 -.276E+02 -.303E+02 -.129E+02 -.198E-03 -.388E-04 -.109E-03
-.970E+02 0.911E+02 -.157E+04 0.101E+03 -.103E+03 0.157E+04 -.420E+01 0.116E+02 0.373E+01 -.520E-04 0.118E-03 -.547E-04
-----------------------------------------------------------------------------------------------
-.400E+02 -.110E+01 0.423E+02 -.853E-13 -.711E-13 0.318E-11 0.400E+02 0.110E+01 -.423E+02 -.261E-04 0.522E-03 0.162E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.99106 6.33424 0.07103 0.000941 -0.001746 0.007013
9.60381 8.73184 0.06572 -0.000451 -0.000129 0.005149
8.22035 6.33334 0.07785 -0.000733 0.001294 0.006137
6.83386 8.73272 0.06831 0.000382 0.002362 0.000768
12.37586 3.93333 0.05970 -0.003359 -0.000325 0.002415
10.98930 1.53379 0.07031 0.001922 -0.000645 -0.000591
9.60450 3.93345 0.08066 0.002090 -0.000317 0.003853
2.67409 1.53116 0.05990 -0.000892 -0.002343 -0.000299
15.14759 8.73363 0.06620 0.000118 0.000069 0.001448
13.76035 6.33316 0.06448 0.000528 0.002369 0.002882
12.37590 8.73159 0.06805 0.001771 0.000334 0.002803
5.44827 6.33349 0.06890 0.001211 0.000615 0.003675
8.21902 1.53295 0.07801 0.001871 -0.000276 0.001375
6.83398 3.93267 0.06923 -0.000259 0.000057 0.001343
5.44730 1.53115 0.06095 -0.000763 0.001004 0.001997
4.06075 3.93200 0.05563 0.002971 -0.000863 0.001027
12.37281 7.12964 2.36975 -0.001709 -0.001966 0.003223
10.98843 4.73109 2.36865 -0.003284 -0.000654 0.004923
9.60306 7.12814 2.37426 -0.000830 -0.000569 -0.001631
13.75881 4.72940 2.35281 0.004023 -0.004036 -0.007022
10.98721 9.52857 2.35881 -0.000988 0.007379 -0.000642
4.05832 2.32844 2.34860 0.003162 0.000582 0.002567
8.21339 9.52759 2.36154 -0.003402 -0.001142 0.003606
12.36984 2.33078 2.35718 -0.003838 -0.001338 0.000720
8.21336 4.72861 2.38029 -0.009078 -0.007950 0.003892
6.83093 7.12439 2.37167 -0.002807 -0.005270 0.002224
5.44416 4.72806 2.35908 0.002129 -0.001527 0.007462
15.14455 7.12936 2.35875 -0.002687 -0.000483 0.002748
9.59337 2.33478 2.37986 -0.005203 0.000678 0.004847
13.75826 9.52993 2.36516 -0.002322 0.001018 0.005018
6.82849 2.33162 2.36854 -0.001808 0.003429 0.006589
16.52953 9.53173 2.36166 -0.002907 -0.000234 -0.002304
5.43732 3.12549 4.60989 0.001492 0.001120 0.017498
4.05121 5.53037 4.60954 -0.003601 -0.003476 -0.003018
2.66140 3.12104 4.60251 -0.003146 -0.002481 -0.005433
12.36602 5.52534 4.62638 -0.012667 0.003303 0.015162
6.82914 0.72096 4.61975 -0.004948 0.002114 0.000254
10.98151 7.92395 4.63268 0.000561 -0.011448 0.011023
4.04836 0.71890 4.60732 -0.003644 0.002070 -0.001228
13.75771 7.92773 4.62049 -0.003398 -0.001537 0.002040
9.60188 5.52555 4.64085 0.004640 0.000999 0.004943
8.20078 3.13345 4.65662 -0.008890 -0.001780 0.016368
6.82858 5.52005 4.63878 -0.009911 -0.007643 0.012784
10.97884 3.12551 4.62603 -0.009258 0.001819 0.003300
8.21005 7.92196 4.63210 -0.002307 -0.003425 -0.005677
1.27894 0.72348 4.61945 -0.006800 0.001408 -0.001750
5.44372 7.93095 4.61607 -0.004803 -0.002016 -0.000445
9.59728 0.72951 4.62356 -0.003108 -0.000010 0.000242
6.80987 3.92076 6.95153 -0.008759 -0.008494 0.035005
5.42674 1.49884 6.88528 -0.004862 0.004439 0.003058
4.02325 3.92223 6.87803 0.000112 -0.002114 0.000646
8.20949 1.50992 6.92956 -0.005389 0.001709 -0.000511
5.42509 6.33308 6.90208 -0.011628 0.003676 0.010454
15.13749 8.72293 6.91623 -0.004804 0.000474 0.001246
13.74403 6.32550 6.91812 -0.017711 -0.003970 -0.008501
12.36500 8.71623 6.92467 -0.008490 -0.010214 -0.004151
2.66056 1.51638 6.90915 -0.009371 -0.006051 0.003980
12.35954 3.92089 6.91972 -0.009206 0.004153 -0.008254
10.98012 1.51773 6.92164 -0.007437 0.001383 -0.000257
9.60159 3.92204 6.94357 -0.008555 -0.007790 0.008318
9.59390 8.71856 6.93199 0.000230 0.000599 -0.007180
8.22018 6.32440 6.94275 -0.003911 -0.012557 -0.029185
6.82367 8.72155 6.93136 -0.013344 0.006104 0.001583
10.97716 6.31967 6.96152 -0.022768 -0.002978 0.073879
9.75983 6.19826 9.58340 -0.348784 0.539974 0.436396
7.25092 7.24726 9.09683 0.040628 0.170475 -0.194412
6.55668 3.00448 9.65770 0.160064 -0.206106 0.176468
6.23745 4.51562 9.84687 0.080905 0.172166 0.118789
7.14770 6.90698 10.02657 -0.213171 -0.060995 -0.041858
6.05275 3.74254 9.27925 -0.031751 0.093121 -0.134241
7.95311 5.29238 11.57262 0.205884 -0.131864 0.051599
9.55649 7.08096 10.74818 0.202949 -0.560101 -0.522962
8.46214 6.04481 10.44281 0.133161 0.046567 -0.113189
-----------------------------------------------------------------------------------
total drift: -0.000284 0.000346 -0.001205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -453.1434726420 eV
energy without entropy= -453.1441769816 energy(sigma->0) = -453.14370742
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.201 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.201 7.791
4 0.375 0.213 7.203 7.791
5 0.374 0.213 7.203 7.791
6 0.375 0.213 7.203 7.792
7 0.376 0.214 7.201 7.791
8 0.374 0.213 7.204 7.791
9 0.375 0.214 7.202 7.791
10 0.375 0.214 7.202 7.791
11 0.375 0.214 7.202 7.791
12 0.375 0.214 7.202 7.791
13 0.376 0.215 7.201 7.791
14 0.375 0.213 7.202 7.791
15 0.374 0.213 7.203 7.790
16 0.374 0.213 7.204 7.790
17 0.365 0.273 7.196 7.835
18 0.365 0.272 7.198 7.835
19 0.365 0.272 7.197 7.834
20 0.365 0.273 7.198 7.835
21 0.365 0.272 7.198 7.835
22 0.365 0.273 7.199 7.836
23 0.365 0.273 7.196 7.834
24 0.365 0.273 7.196 7.834
25 0.365 0.272 7.197 7.835
26 0.365 0.272 7.198 7.836
27 0.365 0.273 7.198 7.836
28 0.366 0.274 7.196 7.836
29 0.365 0.273 7.198 7.835
30 0.366 0.274 7.196 7.835
31 0.365 0.273 7.197 7.835
32 0.365 0.273 7.196 7.834
33 0.365 0.273 7.199 7.837
34 0.366 0.274 7.197 7.836
35 0.366 0.274 7.197 7.836
36 0.365 0.271 7.198 7.834
37 0.366 0.273 7.197 7.835
38 0.364 0.271 7.198 7.834
39 0.366 0.273 7.198 7.837
40 0.366 0.273 7.196 7.835
41 0.364 0.271 7.200 7.835
42 0.365 0.273 7.192 7.830
43 0.365 0.273 7.196 7.834
44 0.365 0.273 7.197 7.835
45 0.365 0.272 7.198 7.834
46 0.365 0.273 7.199 7.837
47 0.366 0.273 7.198 7.837
48 0.366 0.273 7.198 7.836
49 0.355 0.221 7.190 7.767
50 0.377 0.215 7.209 7.800
51 0.373 0.213 7.210 7.796
52 0.375 0.213 7.208 7.795
53 0.375 0.215 7.211 7.801
54 0.376 0.216 7.200 7.792
55 0.376 0.215 7.201 7.792
56 0.376 0.215 7.201 7.792
57 0.375 0.214 7.202 7.792
58 0.376 0.215 7.200 7.792
59 0.376 0.215 7.201 7.791
60 0.373 0.213 7.208 7.793
61 0.375 0.215 7.202 7.792
62 0.375 0.219 7.214 7.808
63 0.377 0.217 7.206 7.800
64 0.375 0.215 7.203 7.793
65 0.833 0.323 0.132 1.287
66 1.141 0.646 0.338 2.126
67 1.178 0.630 0.355 2.163
68 1.163 0.627 0.349 2.139
69 0.151 0.633 0.000 0.784
70 0.147 0.640 0.000 0.787
71 0.154 0.625 0.000 0.780
72 0.156 0.617 0.000 0.773
73 0.483 0.690 0.136 1.309
--------------------------------------------------
tot 29.08 21.02 462.12 512.22
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 0.000 -0.000 -0.000
2 -0.000 0.000 -0.000 -0.000
3 -0.000 0.000 -0.000 -0.000
4 -0.000 0.000 -0.000 -0.000
5 -0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 -0.000 0.000 -0.000 -0.000
8 -0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 -0.000 0.000 -0.000 -0.000
11 -0.000 0.000 -0.000 -0.000
12 -0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 -0.000 0.000 -0.000 -0.000
15 -0.000 0.000 -0.000 -0.000
16 -0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 0.000 0.000 -0.000 -0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 0.000 0.000
66 0.000 0.000 0.000 0.000
67 -0.000 -0.000 0.000 -0.000
68 0.000 -0.000 0.000 0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 0.000 0.000
71 -0.000 -0.000 -0.000 -0.000
72 -0.000 -0.000 -0.000 -0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5895.046
User time (sec): 4675.535
System time (sec): 1219.511
Elapsed time (sec): 5899.061
Maximum memory used (kb): 219864.
Average memory used (kb): N/A
Minor page faults: 194240
Major page faults: 0
Voluntary context switches: 3387