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 2023.06.07 04:25:56
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 = 100
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
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 = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
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 0.667 0.667 0.003- 10 2.77 11 2.77 3 2.77 2 2.77 5 2.77 7 2.77 19 2.80 17 2.80
18 2.80
2 0.417 0.917 0.003- 8 2.77 4 2.77 15 2.77 3 2.77 1 2.77 11 2.77 23 2.80 19 2.80
21 2.80
3 0.417 0.667 0.003- 2 2.77 1 2.77 12 2.77 4 2.77 7 2.77 14 2.77 19 2.79 26 2.80
25 2.81
4 0.167 0.917 0.003- 2 2.77 8 2.77 12 2.77 6 2.77 3 2.77 9 2.77 23 2.80 32 2.80
26 2.80
5 0.917 0.417 0.003- 16 2.77 10 2.77 6 2.77 7 2.77 1 2.77 8 2.77 24 2.80 20 2.80
18 2.80
6 0.917 0.167 0.003- 9 2.77 13 2.77 7 2.77 4 2.77 5 2.77 8 2.77 24 2.79 32 2.80
29 2.81
7 0.667 0.417 0.003- 13 2.77 14 2.77 6 2.77 3 2.77 5 2.77 1 2.77 18 2.79 29 2.80
25 2.80
8 0.167 0.167 0.003- 2 2.77 15 2.77 4 2.77 16 2.77 5 2.77 6 2.77 24 2.80 23 2.80
22 2.81
9 0.917 0.918 0.003- 6 2.77 13 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.80 28 2.80
30 2.80
10 0.917 0.667 0.003- 11 2.77 1 2.77 5 2.77 9 2.77 12 2.77 16 2.77 28 2.80 20 2.80
17 2.80
11 0.667 0.917 0.003- 10 2.77 1 2.77 9 2.77 15 2.77 2 2.77 13 2.77 17 2.80 21 2.80
30 2.80
12 0.167 0.667 0.003- 4 2.77 3 2.77 9 2.77 14 2.77 16 2.77 10 2.77 28 2.80 26 2.80
27 2.80
13 0.667 0.167 0.003- 7 2.77 6 2.77 14 2.77 9 2.77 15 2.77 11 2.77 30 2.79 29 2.80
31 2.80
14 0.417 0.417 0.003- 13 2.77 7 2.77 15 2.77 16 2.77 12 2.77 3 2.77 27 2.80 25 2.80
31 2.80
15 0.417 0.167 0.003- 8 2.77 2 2.77 16 2.77 13 2.77 14 2.77 11 2.77 21 2.79 22 2.80
31 2.81
16 0.167 0.417 0.003- 8 2.77 15 2.77 5 2.77 14 2.77 12 2.77 10 2.77 20 2.79 22 2.80
27 2.80
17 0.750 0.751 0.082- 40 2.76 36 2.76 38 2.77 21 2.77 19 2.77 30 2.77 28 2.77 18 2.77
20 2.77 1 2.80 11 2.80 10 2.80
18 0.750 0.501 0.082- 36 2.76 44 2.77 41 2.77 19 2.77 29 2.77 25 2.77 17 2.77 20 2.77
24 2.77 7 2.79 1 2.80 5 2.80
19 0.501 0.751 0.082- 38 2.76 45 2.77 26 2.77 18 2.77 17 2.77 23 2.77 41 2.77 21 2.77
25 2.77 3 2.79 1 2.80 2 2.80
20 0.001 0.501 0.082- 34 2.76 35 2.77 36 2.77 28 2.77 24 2.77 22 2.77 17 2.77 18 2.77
27 2.77 16 2.79 10 2.80 5 2.80
21 0.501 0.001 0.082- 38 2.76 39 2.77 30 2.77 22 2.77 17 2.77 23 2.77 31 2.77 37 2.77
19 2.77 15 2.79 11 2.80 2 2.80
22 0.251 0.251 0.082- 35 2.76 39 2.76 33 2.76 31 2.77 27 2.77 21 2.77 20 2.77 23 2.78
24 2.78 15 2.80 16 2.80 8 2.81
23 0.251 0.001 0.082- 45 2.76 39 2.77 46 2.77 24 2.77 19 2.77 21 2.77 32 2.77 26 2.77
22 2.78 8 2.80 4 2.80 2 2.80
24 0.001 0.251 0.082- 35 2.76 46 2.77 23 2.77 32 2.77 44 2.77 20 2.77 18 2.77 22 2.78
29 2.78 6 2.79 8 2.80 5 2.80
25 0.500 0.500 0.082- 43 2.76 41 2.76 29 2.77 31 2.77 27 2.77 26 2.77 18 2.77 19 2.77
42 2.78 14 2.80 7 2.80 3 2.81
26 0.251 0.750 0.082- 45 2.76 47 2.76 43 2.76 27 2.77 25 2.77 19 2.77 28 2.77 23 2.77
32 2.78 3 2.80 12 2.80 4 2.80
27 0.251 0.501 0.082- 43 2.76 34 2.77 25 2.77 31 2.77 22 2.77 26 2.77 33 2.77 28 2.77
20 2.77 14 2.80 16 2.80 12 2.80
28 0.001 0.751 0.082- 47 2.76 34 2.77 40 2.77 20 2.77 17 2.77 26 2.77 32 2.77 30 2.77
27 2.77 10 2.80 12 2.80 9 2.80
29 0.750 0.251 0.082- 44 2.75 48 2.76 31 2.76 25 2.77 30 2.77 18 2.77 32 2.78 42 2.78
24 2.78 13 2.80 7 2.80 6 2.81
30 0.750 0.001 0.082- 40 2.76 48 2.77 21 2.77 29 2.77 17 2.77 32 2.77 31 2.77 37 2.77
28 2.77 13 2.79 11 2.80 9 2.80
31 0.500 0.251 0.082- 33 2.76 29 2.76 25 2.77 22 2.77 37 2.77 27 2.77 30 2.77 21 2.77
42 2.77 13 2.80 14 2.80 15 2.81
32 0.000 0.001 0.082- 47 2.76 46 2.77 24 2.77 30 2.77 28 2.77 48 2.77 23 2.77 29 2.78
26 2.78 6 2.80 9 2.80 4 2.80
33 0.334 0.334 0.160- 49 2.76 31 2.76 22 2.76 42 2.77 27 2.77 39 2.77 43 2.77 37 2.77
35 2.77 34 2.77 51 2.80 50 2.81
34 0.083 0.584 0.159- 20 2.76 27 2.77 28 2.77 36 2.77 40 2.77 33 2.77 35 2.77 43 2.78
47 2.78 53 2.79 51 2.80 55 2.80
35 0.084 0.334 0.159- 22 2.76 24 2.76 20 2.77 46 2.77 39 2.77 44 2.77 36 2.77 33 2.77
34 2.77 51 2.79 58 2.80 57 2.80
36 0.834 0.584 0.159- 18 2.76 17 2.76 20 2.77 41 2.77 34 2.77 44 2.77 35 2.77 38 2.77
40 2.78 55 2.80 58 2.80 64 2.80
37 0.584 0.084 0.160- 31 2.77 48 2.77 42 2.77 40 2.77 38 2.77 39 2.77 30 2.77 33 2.77
21 2.77 56 2.79 50 2.80 52 2.80
38 0.583 0.834 0.159- 21 2.76 19 2.76 17 2.77 39 2.77 37 2.77 45 2.77 40 2.77 41 2.77
36 2.77 56 2.80 64 2.80 61 2.80
39 0.334 0.084 0.159- 22 2.76 23 2.77 21 2.77 35 2.77 33 2.77 38 2.77 45 2.77 37 2.77
46 2.77 50 2.80 61 2.80 57 2.80
40 0.834 0.834 0.159- 30 2.76 17 2.76 28 2.77 37 2.77 34 2.77 47 2.77 48 2.77 38 2.77
36 2.78 54 2.80 55 2.80 56 2.81
41 0.584 0.584 0.160- 25 2.76 18 2.77 36 2.77 44 2.77 42 2.77 19 2.77 43 2.77 38 2.77
45 2.78 62 2.79 64 2.79 60 2.81
42 0.583 0.334 0.160- 33 2.77 37 2.77 48 2.77 43 2.77 41 2.77 31 2.77 44 2.77 29 2.78
25 2.78 49 2.79 60 2.79 52 2.80
43 0.334 0.584 0.159- 25 2.76 27 2.76 26 2.76 42 2.77 45 2.77 33 2.77 41 2.77 47 2.78
34 2.78 49 2.79 62 2.80 53 2.80
44 0.834 0.334 0.159- 29 2.75 18 2.77 48 2.77 46 2.77 41 2.77 24 2.77 36 2.77 35 2.77
42 2.77 58 2.79 59 2.80 60 2.81
45 0.333 0.834 0.159- 26 2.76 23 2.76 19 2.77 47 2.77 46 2.77 38 2.77 39 2.77 43 2.77
41 2.78 62 2.79 61 2.80 63 2.80
46 0.083 0.084 0.159- 32 2.77 35 2.77 24 2.77 47 2.77 23 2.77 44 2.77 45 2.77 48 2.77
39 2.77 57 2.80 63 2.80 59 2.80
47 0.083 0.835 0.159- 32 2.76 28 2.76 26 2.76 46 2.77 45 2.77 40 2.77 48 2.77 43 2.78
34 2.78 53 2.79 63 2.80 54 2.81
48 0.833 0.084 0.160- 29 2.76 30 2.77 44 2.77 37 2.77 42 2.77 47 2.77 40 2.77 32 2.77
46 2.77 59 2.79 54 2.80 52 2.81
49 0.413 0.418 0.238- 66 2.35 51 2.75 33 2.76 53 2.77 50 2.77 43 2.79 42 2.79 52 2.80
62 2.80 60 2.82
50 0.417 0.166 0.239- 61 2.76 56 2.76 57 2.77 49 2.77 52 2.78 51 2.79 39 2.80 37 2.80
33 2.81
51 0.165 0.417 0.238- 49 2.75 58 2.75 55 2.76 57 2.76 53 2.79 35 2.79 50 2.79 34 2.80
33 2.80
52 0.667 0.166 0.239- 54 2.76 56 2.77 59 2.77 50 2.78 60 2.78 42 2.80 37 2.80 49 2.80
48 2.81
53 0.165 0.669 0.238- 54 2.75 55 2.77 63 2.77 49 2.77 34 2.79 47 2.79 51 2.79 62 2.79
43 2.80
54 0.916 0.918 0.238- 53 2.75 52 2.76 56 2.77 59 2.77 63 2.77 55 2.77 40 2.80 48 2.80
47 2.81
55 0.916 0.667 0.238- 51 2.76 64 2.76 53 2.77 56 2.77 58 2.77 54 2.77 36 2.80 40 2.80
34 2.80
56 0.667 0.917 0.239- 50 2.76 55 2.77 52 2.77 64 2.77 54 2.77 61 2.77 37 2.79 38 2.80
40 2.81
57 0.166 0.167 0.239- 51 2.76 50 2.77 63 2.77 61 2.77 59 2.77 58 2.77 46 2.80 35 2.80
39 2.80
58 0.916 0.417 0.238- 51 2.75 60 2.76 59 2.77 64 2.77 57 2.77 55 2.77 44 2.79 36 2.80
35 2.80
59 0.916 0.167 0.239- 58 2.77 60 2.77 52 2.77 63 2.77 57 2.77 54 2.77 48 2.79 44 2.80
46 2.80
60 0.667 0.417 0.239- 66 2.76 58 2.76 64 2.77 59 2.77 62 2.78 52 2.78 42 2.79 41 2.81
44 2.81 49 2.82
61 0.417 0.917 0.238- 50 2.76 62 2.76 57 2.77 56 2.77 63 2.77 64 2.77 39 2.80 45 2.80
38 2.80
62 0.417 0.669 0.238- 61 2.76 64 2.76 63 2.77 60 2.78 45 2.79 41 2.79 53 2.79 43 2.80
49 2.80
63 0.166 0.918 0.238- 53 2.77 62 2.77 57 2.77 59 2.77 61 2.77 54 2.77 46 2.80 47 2.80
45 2.80
64 0.667 0.667 0.238- 62 2.76 55 2.76 60 2.77 56 2.77 58 2.77 61 2.77 41 2.79 38 2.80
36 2.80
65 0.419 0.364 0.337- 67 0.99 66 1.59
66 0.500 0.429 0.311- 67 0.98 65 1.59 49 2.35 60 2.76
67 0.409 0.450 0.324- 66 0.98 65 0.99
68 0.555 0.426 0.487-
69 0.315 0.631 0.495-
70 0.406 0.489 0.479-
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 : 3092.6652
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 29.052400000 0.000000000 0.000000000 0.034420564
length of vectors
11.086900000 11.086900001 29.052400000 0.104149991 0.104149991 0.034420564
position of ions in fractional coordinates (direct lattice)
0.667279290 0.667497530 0.002800330
0.417210690 0.917483550 0.002694570
0.417304150 0.667468070 0.002862250
0.167291660 0.917459870 0.002736320
0.917305430 0.417399620 0.002705410
0.917216850 0.167383670 0.002791660
0.667276940 0.417337010 0.002990910
0.167460630 0.167306880 0.002725130
0.917251080 0.917509440 0.002713460
0.917168470 0.667485590 0.002790760
0.667321040 0.917375560 0.002796690
0.167304710 0.667464480 0.002818390
0.667267190 0.167470280 0.003046660
0.417341320 0.417362570 0.002911410
0.417326120 0.167383570 0.002930380
0.167339200 0.417334800 0.002920380
0.750450260 0.750790220 0.081829420
0.750410710 0.500712950 0.081778660
0.500506470 0.750713120 0.081756590
0.000596790 0.500697530 0.081738740
0.500648580 0.000823770 0.081814730
0.250982490 0.250887100 0.081967500
0.250586470 0.000770680 0.081751420
0.000695840 0.250615330 0.081605570
0.500472830 0.500485920 0.082098320
0.250773340 0.750384730 0.081794740
0.250810390 0.500652860 0.081915930
0.000547210 0.750716390 0.081681010
0.749829150 0.251045950 0.082155750
0.750375340 0.000834820 0.081891390
0.500481880 0.250995300 0.082208500
0.000364810 0.000878840 0.081731900
0.333712020 0.334026770 0.159712810
0.083393940 0.584017600 0.159371830
0.083767840 0.333629900 0.159275820
0.833658390 0.583773890 0.159315590
0.583827580 0.083981510 0.159847390
0.583492420 0.834159330 0.159422050
0.333693980 0.084153970 0.159437940
0.833680600 0.834128330 0.159390860
0.583925930 0.583745220 0.159592570
0.583260020 0.334082890 0.160348110
0.333647030 0.584112170 0.159483230
0.833564930 0.333796090 0.159351060
0.333414370 0.834272240 0.159292020
0.083475600 0.084213500 0.159414420
0.083472030 0.834526150 0.159202770
0.833236520 0.084424450 0.159570460
0.413023960 0.417611370 0.238061690
0.416757560 0.165874290 0.238829480
0.164666960 0.417446050 0.238426180
0.667227910 0.166305180 0.239244230
0.164672950 0.668959350 0.237986900
0.916299260 0.917552950 0.238456210
0.916007060 0.667446470 0.238402290
0.666692640 0.917049750 0.238646610
0.166496880 0.167153410 0.238518610
0.916372440 0.417093910 0.238303490
0.916499460 0.167374250 0.238513870
0.667032660 0.417487800 0.239002380
0.416535100 0.917463320 0.238498210
0.416720020 0.668679530 0.238147840
0.166403860 0.917558870 0.238495410
0.666721900 0.667305780 0.238475380
0.419238500 0.363702670 0.337167030
0.499708680 0.428521690 0.310971960
0.408797520 0.450199670 0.323762790
0.554558450 0.426426310 0.486521000
0.315484480 0.630519500 0.494514870
0.406005480 0.489395160 0.479347030
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 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 0.034420564 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420564
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= 440
number of dos NEDOS = 301 number of ions NIONS = 70
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 2 3 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 = 100; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 666.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; 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 = 0.57E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 44.18 298.15
Fermi-wavevector in a.u.,A,eV,Ry = 0.981270 1.854332 13.100930 0.962891
Thomas-Fermi vector in A = 2.112264
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
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 107
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 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 29.052400000 0.000000000 0.000000000 0.034420564
length of vectors
11.086900000 11.086900001 29.052400000 0.104149991 0.104149991 0.034420564
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)
0.66727929 0.66749753 0.00280033
0.41721069 0.91748355 0.00269457
0.41730415 0.66746807 0.00286225
0.16729166 0.91745987 0.00273632
0.91730543 0.41739962 0.00270541
0.91721685 0.16738367 0.00279166
0.66727694 0.41733701 0.00299091
0.16746063 0.16730688 0.00272513
0.91725108 0.91750944 0.00271346
0.91716847 0.66748559 0.00279076
0.66732104 0.91737556 0.00279669
0.16730471 0.66746448 0.00281839
0.66726719 0.16747028 0.00304666
0.41734132 0.41736257 0.00291141
0.41732612 0.16738357 0.00293038
0.16733920 0.41733480 0.00292038
0.75045026 0.75079022 0.08182942
0.75041071 0.50071295 0.08177866
0.50050647 0.75071312 0.08175659
0.00059679 0.50069753 0.08173874
0.50064858 0.00082377 0.08181473
0.25098249 0.25088710 0.08196750
0.25058647 0.00077068 0.08175142
0.00069584 0.25061533 0.08160557
0.50047283 0.50048592 0.08209832
0.25077334 0.75038473 0.08179474
0.25081039 0.50065286 0.08191593
0.00054721 0.75071639 0.08168101
0.74982915 0.25104595 0.08215575
0.75037534 0.00083482 0.08189139
0.50048188 0.25099530 0.08220850
0.00036481 0.00087884 0.08173190
0.33371202 0.33402677 0.15971281
0.08339394 0.58401760 0.15937183
0.08376784 0.33362990 0.15927582
0.83365839 0.58377389 0.15931559
0.58382758 0.08398151 0.15984739
0.58349242 0.83415933 0.15942205
0.33369398 0.08415397 0.15943794
0.83368060 0.83412833 0.15939086
0.58392593 0.58374522 0.15959257
0.58326002 0.33408289 0.16034811
0.33364703 0.58411217 0.15948323
0.83356493 0.33379609 0.15935106
0.33341437 0.83427224 0.15929202
0.08347560 0.08421350 0.15941442
0.08347203 0.83452615 0.15920277
0.83323652 0.08442445 0.15957046
0.41302396 0.41761137 0.23806169
0.41675756 0.16587429 0.23882948
0.16466696 0.41744605 0.23842618
0.66722791 0.16630518 0.23924423
0.16467295 0.66895935 0.23798690
0.91629926 0.91755295 0.23845621
0.91600706 0.66744647 0.23840229
0.66669264 0.91704975 0.23864661
0.16649688 0.16715341 0.23851861
0.91637244 0.41709391 0.23830349
0.91649946 0.16737425 0.23851387
0.66703266 0.41748780 0.23900238
0.41653510 0.91746332 0.23849821
0.41672002 0.66867953 0.23814784
0.16640386 0.91755887 0.23849541
0.66672190 0.66730578 0.23847538
0.41923850 0.36370267 0.33716703
0.49970868 0.42852169 0.31097196
0.40879752 0.45019967 0.32376279
0.55455845 0.42642631 0.48652100
0.31548448 0.63051950 0.49451487
0.40600548 0.48939516 0.47934703
position of ions in cartesian coordinates (Angst):
11.09829794 6.40900227 0.08135631
9.71159738 8.80925230 0.07828373
8.32668525 6.40871940 0.08315523
6.94063882 8.80902493 0.07949666
12.48390750 4.00767792 0.07859865
11.09697450 1.60714051 0.08110442
9.71151955 4.00707676 0.08689311
2.78407658 1.60640321 0.07917157
15.25563870 8.80950088 0.07883253
13.86872810 6.40888762 0.08107828
12.48394719 8.80821543 0.08125056
5.55494656 6.40868493 0.08188099
8.32628773 1.60797210 0.08851278
6.94065002 4.00732218 0.08458345
5.55473541 1.60713955 0.08513457
4.16874757 4.00705554 0.08484405
12.48213503 7.20874011 2.37734104
11.09540570 4.80761394 2.37586634
9.71060583 7.20799984 2.37522516
2.78220827 4.80746589 2.37470657
5.55520727 0.00790946 2.37691426
4.17339786 2.40890179 2.38135260
2.78249936 0.00739971 2.37507495
1.39698826 2.40629238 2.37083766
8.32311089 4.80543410 2.38515323
6.94001917 7.20484679 2.37633350
5.55605381 4.80703698 2.37985436
4.16762563 7.20803123 2.37302937
9.70494147 2.41042699 2.38682171
8.32396414 0.00801556 2.37914142
6.94017245 2.40994067 2.38835423
0.00891642 0.00843821 2.37450785
5.55149249 3.20717041 4.64004044
4.16205264 5.60746662 4.63013415
2.77818633 3.20335985 4.62734483
12.47880857 5.60512663 4.62850025
6.93838530 0.80635158 4.64395031
11.09324265 8.00921171 4.63159317
4.16613511 0.80800746 4.63205481
13.86688214 8.00891406 4.63068702
9.70989083 5.60485136 4.63654718
8.31851731 3.20770925 4.65849743
6.93710787 5.60837464 4.63337059
11.09203296 3.20495553 4.62953074
8.32127823 8.01029582 4.62781548
1.39231896 0.80857904 4.63137150
5.55160004 8.01273375 4.62522256
9.70601269 0.81060448 4.63590483
6.89416309 4.00971104 6.91626344
5.54006522 1.59264814 6.93856958
4.13973742 4.00812372 6.92685275
8.31939357 1.59678535 6.95061907
5.53405524 6.42303798 6.91409061
15.24532717 8.80991864 6.92772520
13.85563481 6.40851201 6.92615869
12.47517407 8.80508715 6.93325677
2.77254083 1.60492966 6.92953807
12.47186884 4.00474263 6.92328831
11.08896865 1.60705006 6.92940036
9.70964714 4.00852458 6.94359274
9.70399504 8.80905806 6.92894540
8.32692473 6.42035128 6.91876631
6.93134467 8.80997549 6.92886405
11.09105526 6.40716117 6.92828213
6.66422289 3.49210466 9.79551142
7.91570873 4.11446688 9.03448177
7.02795659 4.32260881 9.40608608
8.51220701 4.09434801 14.13460270
6.99299820 6.05395634 14.36684381
7.21427976 4.69894576 13.92618165
--------------------------------------------------------------------------------------------------------
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 105933. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14080. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 31680. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 666.0000000 magnetization 70.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4748 (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 : 8840
total energy-change (2. order) : 0.4147362E+04 (-0.2500551E+05)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390651.98740751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.28978402
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00360358
eigenvalues EBANDS = 2453.08194919
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4147.36206920 eV
energy without entropy = 4147.36567278 energy(sigma->0) = 4147.36327039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.4248336E+04 (-0.3856804E+04)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390651.98740751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.28978402
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = -0.00318647
eigenvalues EBANDS = -1795.25446238
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -100.97392526 eV
energy without entropy = -100.97073879 energy(sigma->0) = -100.97286310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10072
total energy-change (2. order) :-0.3142140E+03 (-0.2923152E+03)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390651.98740751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.28978402
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.01114745
eigenvalues EBANDS = -2109.48281523
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.18794419 eV
energy without entropy = -415.19909164 energy(sigma->0) = -415.19166001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10728
total energy-change (2. order) :-0.8361167E+01 (-0.8264940E+01)
number of electron 666.0000000 magnetization 70.0000000
augmentation part 666.0000000 magnetization 70.0000000
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390651.98740751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.28978402
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.01182068
eigenvalues EBANDS = -2117.84465539
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.54911111 eV
energy without entropy = -423.56093179 energy(sigma->0) = -423.55305134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2801488E+00 (-0.2794514E+00)
number of electron 666.0000010 magnetization 67.0868674
augmentation part 187.5348183 magnetization 50.9263251
Broyden mixing:
rms(total) = 0.98726E+01 rms(broyden)= 0.98723E+01
rms(prec ) = 0.99462E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390651.98740751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.28978402
PAW double counting = 45807.17395158 -43999.51139205
entropy T*S EENTRO = 0.01182141
eigenvalues EBANDS = -2118.12480486
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -423.82925986 eV
energy without entropy = -423.84108126 energy(sigma->0) = -423.83320033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9508
total energy-change (2. order) : 0.4117752E+02 (-0.9472053E+01)
number of electron 666.0000011 magnetization 64.2984327
augmentation part 198.3065425 magnetization 45.5395893
Broyden mixing:
rms(total) = 0.69124E+01 rms(broyden)= 0.69119E+01
rms(prec ) = 0.71575E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9932
0.9932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -389733.70700541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 332.80314093
PAW double counting = 51638.43700333 -49928.17462249
entropy T*S EENTRO = 0.00824705
eigenvalues EBANDS = -2902.33729353
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.65174257 eV
energy without entropy = -382.65998961 energy(sigma->0) = -382.65449158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9786
total energy-change (2. order) :-0.1121016E+03 (-0.1456663E+02)
number of electron 666.0000011 magnetization 61.1969001
augmentation part 193.0676472 magnetization 51.1361430
Broyden mixing:
rms(total) = 0.89566E+01 rms(broyden)= 0.89562E+01
rms(prec ) = 0.10209E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8600
1.3791 0.3409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390716.92256633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 323.15499526
PAW double counting = 56252.01317863 -54582.13673629
entropy T*S EENTRO = 0.01499907
eigenvalues EBANDS = -1981.19600767
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.75334977 eV
energy without entropy = -494.76834885 energy(sigma->0) = -494.75834947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9767
total energy-change (2. order) : 0.1044304E+03 (-0.6464032E+01)
number of electron 666.0000011 magnetization 59.4264108
augmentation part 200.2361259 magnetization 45.9649363
Broyden mixing:
rms(total) = 0.48010E+01 rms(broyden)= 0.48005E+01
rms(prec ) = 0.57709E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8884
1.8366 0.5392 0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390103.27884389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.73464943
PAW double counting = 59668.81946497 -58036.32400451
entropy T*S EENTRO = -0.02136256
eigenvalues EBANDS = -2458.57163744
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.32294645 eV
energy without entropy = -390.30158389 energy(sigma->0) = -390.31582559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9999
total energy-change (2. order) :-0.5266238E+02 (-0.4317532E+01)
number of electron 666.0000012 magnetization 57.2587355
augmentation part 198.8319725 magnetization 46.1572429
Broyden mixing:
rms(total) = 0.71655E+01 rms(broyden)= 0.71652E+01
rms(prec ) = 0.98503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8450
2.2385 0.6856 0.3023 0.1534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -389963.27809262
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 330.05837286
PAW double counting = 60804.16282145 -59179.93788192
entropy T*S EENTRO = 0.00756584
eigenvalues EBANDS = -2644.31689746
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -442.98532430 eV
energy without entropy = -442.99289014 energy(sigma->0) = -442.98784625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10106
total energy-change (2. order) : 0.6381354E+02 (-0.3250099E+01)
number of electron 666.0000011 magnetization 55.7465869
augmentation part 200.8758000 magnetization 37.7446808
Broyden mixing:
rms(total) = 0.41840E+01 rms(broyden)= 0.41835E+01
rms(prec ) = 0.47916E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7571
2.3578 0.7002 0.3027 0.3027 0.1222
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390088.47336158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 333.89171869
PAW double counting = 61931.13605881 -60315.60973739
entropy T*S EENTRO = 0.00199243
eigenvalues EBANDS = -2450.43724012
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.17178161 eV
energy without entropy = -379.17377404 energy(sigma->0) = -379.17244575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9396
total energy-change (2. order) : 0.1745642E+02 (-0.7066793E+00)
number of electron 666.0000011 magnetization 54.9909542
augmentation part 200.7753075 magnetization 39.5456808
Broyden mixing:
rms(total) = 0.18825E+01 rms(broyden)= 0.18824E+01
rms(prec ) = 0.19885E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7067
2.0690 0.7116 0.7116 0.3125 0.3125 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390109.34725197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 334.33787222
PAW double counting = 62391.20142715 -60778.28874049
entropy T*S EENTRO = -0.02258597
eigenvalues EBANDS = -2409.91487120
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -361.71536271 eV
energy without entropy = -361.69277673 energy(sigma->0) = -361.70783405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9890
total energy-change (2. order) :-0.4316616E+01 (-0.5337025E+00)
number of electron 666.0000011 magnetization 53.4774122
augmentation part 200.3613332 magnetization 37.9305471
Broyden mixing:
rms(total) = 0.12027E+01 rms(broyden)= 0.12026E+01
rms(prec ) = 0.12686E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7175
2.0207 0.8372 0.8372 0.5893 0.3074 0.3074 0.1233
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390128.04102324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 331.12058745
PAW double counting = 61586.80632488 -59964.23860321
entropy T*S EENTRO = -0.00909173
eigenvalues EBANDS = -2401.98896017
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.03197847 eV
energy without entropy = -366.02288674 energy(sigma->0) = -366.02894789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9830
total energy-change (2. order) :-0.3926745E+01 (-0.1969946E+00)
number of electron 666.0000011 magnetization 51.7068928
augmentation part 200.0722154 magnetization 36.1863127
Broyden mixing:
rms(total) = 0.12752E+01 rms(broyden)= 0.12751E+01
rms(prec ) = 0.13583E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7014
2.0345 0.9295 0.9295 0.6912 0.1232 0.3188 0.3188 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390172.84758029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 328.45505730
PAW double counting = 61581.54036531 -59958.22040777
entropy T*S EENTRO = -0.01196438
eigenvalues EBANDS = -2359.19298133
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.95872362 eV
energy without entropy = -369.94675924 energy(sigma->0) = -369.95473549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9973
total energy-change (2. order) :-0.1829712E+01 (-0.1009655E+00)
number of electron 666.0000011 magnetization 49.4379122
augmentation part 199.7922031 magnetization 33.6608894
Broyden mixing:
rms(total) = 0.10369E+01 rms(broyden)= 0.10369E+01
rms(prec ) = 0.11279E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6944
2.0053 1.0684 1.0684 0.6015 0.5625 0.3017 0.3017 0.1232 0.2170
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390221.59708056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 327.36254349
PAW double counting = 61637.99099671 -60014.67246297
entropy T*S EENTRO = -0.00447002
eigenvalues EBANDS = -2311.18675016
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.78843596 eV
energy without entropy = -371.78396593 energy(sigma->0) = -371.78694595
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10205
total energy-change (2. order) :-0.3759844E+01 (-0.1126162E+00)
number of electron 666.0000011 magnetization 46.5234363
augmentation part 199.5415207 magnetization 31.0265872
Broyden mixing:
rms(total) = 0.81294E+00 rms(broyden)= 0.81291E+00
rms(prec ) = 0.88778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
1.6795 1.4152 1.4152 0.5925 0.5925 0.4942 0.3066 0.3066 0.1233 0.2096
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390270.67983313
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 325.05365612
PAW double counting = 61562.42091215 -59937.88732938
entropy T*S EENTRO = -0.00083521
eigenvalues EBANDS = -2264.77363817
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.54828006 eV
energy without entropy = -375.54744485 energy(sigma->0) = -375.54800166
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10742
total energy-change (2. order) :-0.4494756E+01 (-0.1436260E+00)
number of electron 666.0000011 magnetization 44.2818402
augmentation part 199.3734134 magnetization 29.4354464
Broyden mixing:
rms(total) = 0.67500E+00 rms(broyden)= 0.67497E+00
rms(prec ) = 0.69993E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7361
1.9793 1.9793 0.9851 0.7574 0.5886 0.5886 0.3047 0.3047 0.1232 0.2780
0.2077
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390309.85851230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 322.21400693
PAW double counting = 61423.64738682 -59797.67747629
entropy T*S EENTRO = -0.00459093
eigenvalues EBANDS = -2228.68263776
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.04303597 eV
energy without entropy = -380.03844503 energy(sigma->0) = -380.04150566
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10181
total energy-change (2. order) :-0.2094093E+01 (-0.5118711E-01)
number of electron 666.0000011 magnetization 42.4463165
augmentation part 199.3893425 magnetization 28.2086237
Broyden mixing:
rms(total) = 0.56903E+00 rms(broyden)= 0.56902E+00
rms(prec ) = 0.58635E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7332
2.0407 2.0407 0.9328 0.9328 0.5890 0.5890 0.4585 0.1232 0.3080 0.3080
0.2704 0.2052
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390323.83100662
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 320.84481103
PAW double counting = 61377.70180493 -59751.58074954
entropy T*S EENTRO = -0.01190715
eigenvalues EBANDS = -2215.57886909
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.13712888 eV
energy without entropy = -382.12522173 energy(sigma->0) = -382.13315983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10409
total energy-change (2. order) :-0.1588804E+01 (-0.3328830E-01)
number of electron 666.0000011 magnetization 38.1366141
augmentation part 199.4269008 magnetization 24.5802780
Broyden mixing:
rms(total) = 0.53978E+00 rms(broyden)= 0.53978E+00
rms(prec ) = 0.55518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7709
2.1431 2.1431 1.1082 1.1082 0.6853 0.6853 0.5889 0.3626 0.3060 0.3060
0.1232 0.2558 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390328.09610570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 319.74105538
PAW double counting = 61389.45950147 -59763.78356041
entropy T*S EENTRO = -0.02160095
eigenvalues EBANDS = -2211.34400996
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.72593261 eV
energy without entropy = -383.70433166 energy(sigma->0) = -383.71873229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11809
total energy-change (2. order) :-0.3662184E+01 (-0.1228898E+00)
number of electron 666.0000011 magnetization 34.8797394
augmentation part 199.5071351 magnetization 23.3565544
Broyden mixing:
rms(total) = 0.55805E+00 rms(broyden)= 0.55804E+00
rms(prec ) = 0.57661E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7715
2.3771 2.1497 1.1770 1.1770 0.7232 0.7232 0.5593 0.4476 0.1232 0.3050
0.3050 0.2051 0.2745 0.2535
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390339.58048288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 317.18150749
PAW double counting = 61407.66414083 -59782.71822510
entropy T*S EENTRO = -0.02352343
eigenvalues EBANDS = -2200.23032120
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.38811674 eV
energy without entropy = -387.36459331 energy(sigma->0) = -387.38027560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11385
total energy-change (2. order) :-0.2525706E+01 (-0.6352845E-01)
number of electron 666.0000011 magnetization 28.4128011
augmentation part 199.4736420 magnetization 18.1752532
Broyden mixing:
rms(total) = 0.49976E+00 rms(broyden)= 0.49976E+00
rms(prec ) = 0.51710E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8486
3.2003 2.2250 1.4276 1.4276 0.7400 0.7400 0.6046 0.6046 0.1232 0.3060
0.3060 0.3402 0.2641 0.2056 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390350.21407205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 315.30995553
PAW double counting = 61387.06114518 -59762.12146101
entropy T*S EENTRO = -0.01141599
eigenvalues EBANDS = -2190.25676222
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.91382302 eV
energy without entropy = -389.90240702 energy(sigma->0) = -389.91001768
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12804
total energy-change (2. order) :-0.4024399E+01 (-0.1721823E+00)
number of electron 666.0000011 magnetization 21.1693280
augmentation part 199.2949842 magnetization 13.3605422
Broyden mixing:
rms(total) = 0.45542E+00 rms(broyden)= 0.45540E+00
rms(prec ) = 0.46701E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0192
6.0411 2.2423 1.5733 1.5733 0.7318 0.7318 0.6179 0.6179 0.4570 0.1232
0.3067 0.3067 0.3318 0.2574 0.2054 0.1893
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390368.18283719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 312.20382527
PAW double counting = 61305.22412668 -59679.85999545
entropy T*S EENTRO = -0.02099565
eigenvalues EBANDS = -2173.62113321
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.93822199 eV
energy without entropy = -393.91722634 energy(sigma->0) = -393.93122344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12793
total energy-change (2. order) :-0.2918960E+01 (-0.1622135E+00)
number of electron 666.0000011 magnetization 21.0976154
augmentation part 199.2598103 magnetization 16.8790142
Broyden mixing:
rms(total) = 0.57109E+00 rms(broyden)= 0.57107E+00
rms(prec ) = 0.58902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9529
5.9014 2.2234 1.5552 1.5552 0.7262 0.7262 0.6286 0.6286 0.4575 0.1232
0.3066 0.3066 0.3299 0.2573 0.2054 0.1894 0.0788
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390372.14516611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.90148172
PAW double counting = 61208.21227164 -59582.75316482
entropy T*S EENTRO = -0.02398338
eigenvalues EBANDS = -2170.36740817
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.85718156 eV
energy without entropy = -396.83319819 energy(sigma->0) = -396.84918710
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) :-0.7020861E+00 (-0.2661016E-02)
number of electron 666.0000011 magnetization 21.3581629
augmentation part 199.2500918 magnetization 17.1737073
Broyden mixing:
rms(total) = 0.56458E+00 rms(broyden)= 0.56458E+00
rms(prec ) = 0.58226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9120
5.8755 2.2009 1.5494 1.5494 0.7271 0.7271 0.6251 0.6251 0.4723 0.2612
0.3066 0.3066 0.3316 0.1232 0.2574 0.2054 0.1908 0.0819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390372.01059153
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.18999424
PAW double counting = 61207.41048237 -59581.97651137
entropy T*S EENTRO = -0.02422626
eigenvalues EBANDS = -2170.46720268
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.55926768 eV
energy without entropy = -397.53504142 energy(sigma->0) = -397.55119226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10541
total energy-change (2. order) : 0.8108224E-01 (-0.6558436E-03)
number of electron 666.0000011 magnetization 23.2083149
augmentation part 199.2450600 magnetization 18.8652250
Broyden mixing:
rms(total) = 0.55705E+00 rms(broyden)= 0.55705E+00
rms(prec ) = 0.57430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9200
5.8250 2.1434 1.5014 1.5014 1.1239 0.7202 0.7202 0.6351 0.5627 0.5627
0.3070 0.3070 0.3273 0.1232 0.2588 0.2395 0.2395 0.2054 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390373.16115109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.26993336
PAW double counting = 61214.19691933 -59588.75083352
entropy T*S EENTRO = -0.02542722
eigenvalues EBANDS = -2169.32641386
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.47818544 eV
energy without entropy = -397.45275822 energy(sigma->0) = -397.46970970
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12353
total energy-change (2. order) : 0.4329587E+00 (-0.6859771E-02)
number of electron 666.0000011 magnetization 25.4696703
augmentation part 199.2479065 magnetization 20.0068727
Broyden mixing:
rms(total) = 0.53848E+00 rms(broyden)= 0.53848E+00
rms(prec ) = 0.56211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9194
5.7457 1.8806 2.1052 1.4724 1.4724 0.7183 0.7183 0.7008 0.5402 0.5402
0.1232 0.3306 0.3068 0.3068 0.3037 0.3037 0.2579 0.2055 0.1971 0.1589
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390376.70367334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 309.71963175
PAW double counting = 61249.56698970 -59624.09030310
entropy T*S EENTRO = -0.02822181
eigenvalues EBANDS = -2165.82843750
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.04522675 eV
energy without entropy = -397.01700494 energy(sigma->0) = -397.03581948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12954
total energy-change (2. order) : 0.6837390E+00 (-0.9181471E-02)
number of electron 666.0000011 magnetization 30.6511543
augmentation part 199.2639658 magnetization 23.7133391
Broyden mixing:
rms(total) = 0.46604E+00 rms(broyden)= 0.46604E+00
rms(prec ) = 0.48971E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9996
5.7635 3.8665 2.0542 1.4676 1.4676 0.7513 0.7513 0.6559 0.5879 0.5879
0.4662 0.4662 0.3064 0.3064 0.3425 0.1232 0.2582 0.2055 0.2239 0.1802
0.1585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390379.23470600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 310.40479896
PAW double counting = 61289.70454007 -59664.27239021
entropy T*S EENTRO = -0.02360181
eigenvalues EBANDS = -2163.25891632
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.36148775 eV
energy without entropy = -396.33788595 energy(sigma->0) = -396.35362049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14770
total energy-change (2. order) : 0.8766135E+00 (-0.2257859E-01)
number of electron 666.0000011 magnetization 35.1827571
augmentation part 199.2365347 magnetization 25.7724600
Broyden mixing:
rms(total) = 0.48229E+00 rms(broyden)= 0.48228E+00
rms(prec ) = 0.49854E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0416
5.5673 5.4784 2.0674 1.5092 1.5092 0.7395 0.7395 0.6088 0.6088 0.5777
0.5592 0.5592 0.3066 0.3066 0.1232 0.3317 0.2787 0.2511 0.2511 0.2054
0.1814 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390382.54072870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.61396585
PAW double counting = 61402.03835126 -59776.87456467
entropy T*S EENTRO = -0.00667137
eigenvalues EBANDS = -2160.03401417
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.48487425 eV
energy without entropy = -395.47820287 energy(sigma->0) = -395.48265046
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14063
total energy-change (2. order) : 0.1426223E+01 (-0.1339338E-01)
number of electron 666.0000011 magnetization 28.1286619
augmentation part 199.1827184 magnetization 17.5876979
Broyden mixing:
rms(total) = 0.65091E+00 rms(broyden)= 0.65091E+00
rms(prec ) = 0.66518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9567
6.5101 2.7602 2.0778 1.4700 1.4700 0.7361 0.8095 0.8095 0.6329 0.6329
0.6570 0.5015 0.5015 0.3064 0.3064 0.3331 0.3331 0.1232 0.2564 0.2329
0.2055 0.1808 0.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390382.96866884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 313.38573487
PAW double counting = 61487.89233852 -59862.69929384
entropy T*S EENTRO = -0.00341502
eigenvalues EBANDS = -2159.98413473
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.05865150 eV
energy without entropy = -394.05523647 energy(sigma->0) = -394.05751315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15053
total energy-change (2. order) :-0.1925442E+01 (-0.4270280E-01)
number of electron 666.0000011 magnetization 20.1953834
augmentation part 199.2377801 magnetization 11.5558271
Broyden mixing:
rms(total) = 0.45139E+00 rms(broyden)= 0.45139E+00
rms(prec ) = 0.46959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0849
9.6419 2.1419 1.7460 1.7460 1.5288 1.5288 0.9388 0.9388 0.6708 0.6708
0.6425 0.5381 0.5381 0.3063 0.3063 0.3650 0.3650 0.1232 0.2705 0.2572
0.2055 0.2310 0.1808 0.1562
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390372.90478129
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 311.12793949
PAW double counting = 61360.23739705 -59735.24216592
entropy T*S EENTRO = -0.00938007
eigenvalues EBANDS = -2169.51189064
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.98409382 eV
energy without entropy = -395.97471375 energy(sigma->0) = -395.98096713
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16349
total energy-change (2. order) :-0.2272995E+01 (-0.9721122E-01)
number of electron 666.0000011 magnetization 14.8876275
augmentation part 199.3092799 magnetization 10.0943367
Broyden mixing:
rms(total) = 0.59666E+00 rms(broyden)= 0.59664E+00
rms(prec ) = 0.61850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1782
12.3738 2.1785 1.8044 1.8044 1.5908 1.5908 1.0096 1.0096 0.6821 0.6821
0.5937 0.5937 0.4585 0.4585 0.3063 0.3063 0.3512 0.1232 0.3051 0.2569
0.2238 0.2055 0.2078 0.1810 0.1561
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390335.68001404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 308.64641288
PAW double counting = 61225.28600295 -59600.76112561
entropy T*S EENTRO = -0.03035102
eigenvalues EBANDS = -2206.03680175
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.25708904 eV
energy without entropy = -398.22673802 energy(sigma->0) = -398.24697203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15296
total energy-change (2. order) :-0.1016274E+01 (-0.2763881E-01)
number of electron 666.0000011 magnetization 8.5830543
augmentation part 199.3805294 magnetization 6.0826711
Broyden mixing:
rms(total) = 0.59917E+00 rms(broyden)= 0.59916E+00
rms(prec ) = 0.61172E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
16.1818 2.1848 1.7226 1.7226 1.6748 1.6748 1.0833 1.0833 0.6866 0.6866
0.6014 0.6014 0.5105 0.5105 0.3656 0.3064 0.3064 0.3310 0.1232 0.2740
0.2561 0.2372 0.2055 0.1562 0.1821 0.1781
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390299.40400818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 307.34667148
PAW double counting = 61146.50747362 -59522.34297312
entropy T*S EENTRO = -0.00887405
eigenvalues EBANDS = -2241.69044070
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.27336341 eV
energy without entropy = -399.26448936 energy(sigma->0) = -399.27040539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14914
total energy-change (2. order) :-0.1201646E+01 (-0.2411394E-01)
number of electron 666.0000011 magnetization 5.2606526
augmentation part 199.4442952 magnetization 4.2445243
Broyden mixing:
rms(total) = 0.43366E+00 rms(broyden)= 0.43366E+00
rms(prec ) = 0.44598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3278
17.9647 2.1538 1.6480 1.6480 1.7111 1.7111 1.1063 1.1063 0.6861 0.6861
0.6048 0.6048 0.5319 0.5319 0.3839 0.3065 0.3065 0.1232 0.3219 0.2647
0.2647 0.2586 0.2055 0.2180 0.1803 0.1559 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390265.71508076
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.91314230
PAW double counting = 61070.37169297 -59446.49779494
entropy T*S EENTRO = 0.02037840
eigenvalues EBANDS = -2274.88613504
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.47500951 eV
energy without entropy = -400.49538792 energy(sigma->0) = -400.48180231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12341
total energy-change (2. order) :-0.2096791E+00 (-0.5297185E-02)
number of electron 666.0000011 magnetization 5.6920284
augmentation part 199.4809090 magnetization 4.9510509
Broyden mixing:
rms(total) = 0.30137E+00 rms(broyden)= 0.30137E+00
rms(prec ) = 0.31578E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2850
17.7582 2.1339 1.6707 1.6707 1.6990 1.6990 1.0989 1.0989 0.6820 0.6820
0.6196 0.6196 0.4859 0.4859 0.3367 0.3367 0.3695 0.3064 0.3064 0.3285
0.1232 0.2614 0.2529 0.2389 0.2055 0.1811 0.1562 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390249.38120133
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.60150663
PAW double counting = 61050.13659406 -59426.42851557
entropy T*S EENTRO = 0.01178106
eigenvalues EBANDS = -2290.94364100
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.68468861 eV
energy without entropy = -400.69646967 energy(sigma->0) = -400.68861563
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10091
total energy-change (2. order) :-0.7727753E-01 (-0.4736147E-03)
number of electron 666.0000011 magnetization 6.5047746
augmentation part 199.4692323 magnetization 5.7265563
Broyden mixing:
rms(total) = 0.29158E+00 rms(broyden)= 0.29158E+00
rms(prec ) = 0.30586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2960
18.0264 2.0251 1.7067 1.7067 1.7442 1.7442 1.0644 1.0644 0.8542 0.8542
0.6646 0.6646 0.6100 0.6100 0.5260 0.5260 0.3680 0.3064 0.3064 0.1232
0.3349 0.3026 0.2569 0.2503 0.2313 0.2055 0.1808 0.1561 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390247.25607884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.54578297
PAW double counting = 61072.48950194 -59448.78130381
entropy T*S EENTRO = 0.01328075
eigenvalues EBANDS = -2293.09193670
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.76196614 eV
energy without entropy = -400.77524689 energy(sigma->0) = -400.76639306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11818
total energy-change (2. order) :-0.3818930E+00 (-0.2077038E-02)
number of electron 666.0000011 magnetization 5.6129251
augmentation part 199.4428368 magnetization 4.7725373
Broyden mixing:
rms(total) = 0.29935E+00 rms(broyden)= 0.29935E+00
rms(prec ) = 0.31211E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3263
19.3736 2.0007 2.0007 1.6038 1.6038 1.7213 1.2630 1.2630 0.9464 0.9464
0.6694 0.6694 0.5745 0.5745 0.5649 0.5649 0.3992 0.3064 0.3064 0.3259
0.3259 0.1232 0.2658 0.2573 0.2299 0.2055 0.1957 0.1810 0.1561 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390232.23703641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 305.16218607
PAW double counting = 61133.30360900 -59509.70194741
entropy T*S EENTRO = 0.01681303
eigenvalues EBANDS = -2308.00627098
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.14385916 eV
energy without entropy = -401.16067219 energy(sigma->0) = -401.14946350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12040
total energy-change (2. order) :-0.5809908E+00 (-0.2426208E-02)
number of electron 666.0000011 magnetization 3.7328464
augmentation part 199.4458035 magnetization 2.9681683
Broyden mixing:
rms(total) = 0.21648E+00 rms(broyden)= 0.21648E+00
rms(prec ) = 0.22238E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
21.0230 2.3027 2.3027 1.5391 1.5391 1.4025 1.4025 1.4642 0.9986 0.9986
0.6966 0.6966 0.5698 0.5698 0.5478 0.5478 0.5065 0.3064 0.3064 0.3449
0.3449 0.1232 0.3191 0.2577 0.2445 0.2370 0.2055 0.1561 0.1812 0.1703
0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390200.53359890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 304.44732201
PAW double counting = 61182.48407278 -59559.13958646
entropy T*S EENTRO = 0.01316933
eigenvalues EBANDS = -2339.31501626
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.72484995 eV
energy without entropy = -401.73801928 energy(sigma->0) = -401.72923973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11651
total energy-change (2. order) :-0.3400683E+00 (-0.1926950E-02)
number of electron 666.0000011 magnetization 2.6868664
augmentation part 199.4788774 magnetization 2.1757031
Broyden mixing:
rms(total) = 0.13104E+00 rms(broyden)= 0.13104E+00
rms(prec ) = 0.13569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3950
22.0446 2.5089 2.5089 1.5210 1.5210 1.5110 1.5110 1.4133 1.0335 1.0335
0.7102 0.7102 0.5599 0.5599 0.6105 0.5671 0.5671 0.4045 0.3064 0.3064
0.3477 0.3477 0.1232 0.2861 0.2562 0.2511 0.2331 0.2055 0.1561 0.1808
0.1697 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390172.07353118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.95340172
PAW double counting = 61187.54186655 -59564.36853091
entropy T*S EENTRO = 0.00506196
eigenvalues EBANDS = -2367.44197398
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.06491829 eV
energy without entropy = -402.06998025 energy(sigma->0) = -402.06660561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11353
total energy-change (2. order) :-0.2731759E+00 (-0.1518450E-02)
number of electron 666.0000011 magnetization 2.0709224
augmentation part 199.4974915 magnetization 1.7267163
Broyden mixing:
rms(total) = 0.85280E-01 rms(broyden)= 0.85279E-01
rms(prec ) = 0.88333E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3973
22.4782 2.6875 2.6875 1.5170 1.5170 1.5147 1.5147 1.4841 1.0103 1.0103
0.7163 0.7163 0.6760 0.5937 0.5937 0.5985 0.5985 0.4911 0.3818 0.3064
0.3064 0.1232 0.3513 0.3301 0.2835 0.2575 0.2430 0.2352 0.2055 0.1561
0.1809 0.1699 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390142.22001531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.59241288
PAW double counting = 61202.91289009 -59579.73980290
entropy T*S EENTRO = 0.00191437
eigenvalues EBANDS = -2397.20428083
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.33809414 eV
energy without entropy = -402.34000851 energy(sigma->0) = -402.33873227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10976
total energy-change (2. order) :-0.1973501E+00 (-0.1043471E-02)
number of electron 666.0000011 magnetization 1.1038696
augmentation part 199.4934094 magnetization 0.8665784
Broyden mixing:
rms(total) = 0.65614E-01 rms(broyden)= 0.65613E-01
rms(prec ) = 0.67447E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4185
23.1221 2.9846 2.9846 1.5218 1.5218 1.8032 1.4207 1.4207 0.9635 0.9635
1.0233 0.7017 0.7017 0.5975 0.5975 0.6194 0.6194 0.5882 0.4342 0.1232
0.3064 0.3064 0.3430 0.3430 0.3297 0.2627 0.2582 0.2466 0.2334 0.2055
0.1561 0.1808 0.1698 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390120.71869466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.36258683
PAW double counting = 61215.64862912 -59592.38453976
entropy T*S EENTRO = 0.00084993
eigenvalues EBANDS = -2418.76306321
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.53544420 eV
energy without entropy = -402.53629413 energy(sigma->0) = -402.53572751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11336
total energy-change (2. order) :-0.1167278E+00 (-0.1369360E-02)
number of electron 666.0000011 magnetization 0.1695441
augmentation part 199.4845295 magnetization 0.1072244
Broyden mixing:
rms(total) = 0.48066E-01 rms(broyden)= 0.48064E-01
rms(prec ) = 0.49551E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4501
24.2102 3.1954 3.1954 1.9445 1.5292 1.5292 1.4059 1.4059 1.1608 1.0462
1.0462 0.7022 0.7022 0.7154 0.7154 0.5789 0.5789 0.5427 0.5427 0.4004
0.3064 0.3064 0.3429 0.3429 0.1232 0.3027 0.2579 0.2579 0.2457 0.2336
0.2055 0.1561 0.1809 0.1698 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390096.62788838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.21951464
PAW double counting = 61216.57521757 -59593.11462157
entropy T*S EENTRO = -0.00037491
eigenvalues EBANDS = -2443.02280689
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.65217198 eV
energy without entropy = -402.65179707 energy(sigma->0) = -402.65204701
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10754
total energy-change (2. order) :-0.4851033E-01 (-0.7012770E-03)
number of electron 666.0000011 magnetization -0.3658311
augmentation part 199.4925451 magnetization -0.2468608
Broyden mixing:
rms(total) = 0.55265E-01 rms(broyden)= 0.55264E-01
rms(prec ) = 0.58118E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4484
24.7255 3.5883 3.0633 2.0196 1.5307 1.5307 1.4169 1.4169 1.2283 1.1012
1.1012 0.7031 0.7031 0.7388 0.7388 0.5810 0.5810 0.5607 0.5607 0.4122
0.3064 0.3064 0.3434 0.3434 0.1232 0.3065 0.2583 0.2583 0.2483 0.2055
0.2333 0.2275 0.1561 0.1808 0.1698 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390082.12860994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.13301827
PAW double counting = 61210.02082522 -59586.50132324
entropy T*S EENTRO = 0.00006070
eigenvalues EBANDS = -2457.54344088
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.70068231 eV
energy without entropy = -402.70074301 energy(sigma->0) = -402.70070254
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10608
total energy-change (2. order) :-0.3141561E-01 (-0.4106845E-03)
number of electron 666.0000011 magnetization -0.4939094
augmentation part 199.4966866 magnetization -0.2741188
Broyden mixing:
rms(total) = 0.54959E-01 rms(broyden)= 0.54958E-01
rms(prec ) = 0.56896E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4413
24.9466 4.0464 2.8551 2.1056 1.5305 1.5305 1.3881 1.3881 1.2826 1.1922
1.1922 0.7569 0.7569 0.7053 0.7053 0.5851 0.5851 0.5681 0.5681 0.4738
0.1232 0.3064 0.3064 0.3603 0.3603 0.3416 0.3060 0.2591 0.2591 0.2452
0.2337 0.2055 0.1561 0.1809 0.1698 0.1739 0.1765
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390071.56031066
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.07786054
PAW double counting = 61208.41300211 -59584.85593098
entropy T*S EENTRO = 0.00075863
eigenvalues EBANDS = -2468.12626511
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.73209792 eV
energy without entropy = -402.73285654 energy(sigma->0) = -402.73235079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.6131426E-01 (-0.2360214E-03)
number of electron 666.0000011 magnetization -0.3396099
augmentation part 199.4939436 magnetization -0.1078307
Broyden mixing:
rms(total) = 0.45312E-01 rms(broyden)= 0.45311E-01
rms(prec ) = 0.46461E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
25.0574 4.7136 2.5624 2.5624 1.5304 1.5304 1.7397 1.3213 1.3213 1.1565
1.1565 0.9047 0.9047 0.6947 0.6947 0.5842 0.5842 0.6195 0.5537 0.5537
0.4093 0.3064 0.3064 0.3469 0.3469 0.1232 0.3142 0.2990 0.2575 0.2575
0.2460 0.2335 0.2055 0.1561 0.1808 0.1740 0.1698 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390064.73514929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 303.01095338
PAW double counting = 61210.14787924 -59586.55522924
entropy T*S EENTRO = 0.00090982
eigenvalues EBANDS = -2474.98156363
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.79341218 eV
energy without entropy = -402.79432200 energy(sigma->0) = -402.79371545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11407
total energy-change (2. order) :-0.9518271E-01 (-0.4217489E-03)
number of electron 666.0000011 magnetization -0.4098880
augmentation part 199.4829413 magnetization -0.2408766
Broyden mixing:
rms(total) = 0.32908E-01 rms(broyden)= 0.32907E-01
rms(prec ) = 0.34583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4474
25.1490 5.0125 2.6425 2.6425 1.5304 1.5304 1.8494 1.3939 1.3939 1.0677
1.0677 0.9900 0.9900 0.6972 0.6972 0.5819 0.5819 0.6126 0.5626 0.5626
0.4462 0.1232 0.3064 0.3064 0.3688 0.3556 0.3283 0.3283 0.2828 0.2563
0.2563 0.2464 0.2335 0.2055 0.1561 0.1808 0.1740 0.1698 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390057.23049343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.92474892
PAW double counting = 61214.73952974 -59591.09335597
entropy T*S EENTRO = 0.00025916
eigenvalues EBANDS = -2482.54807087
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.88859489 eV
energy without entropy = -402.88885405 energy(sigma->0) = -402.88868128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10779
total energy-change (2. order) :-0.5702047E-01 (-0.1589285E-03)
number of electron 666.0000011 magnetization -0.5314321
augmentation part 199.4830471 magnetization -0.3736604
Broyden mixing:
rms(total) = 0.28676E-01 rms(broyden)= 0.28675E-01
rms(prec ) = 0.29625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4540
25.3034 5.5214 2.6936 2.6936 1.8897 1.5301 1.5301 1.4814 1.4814 1.0861
1.0861 1.0051 1.0051 0.7044 0.7044 0.6396 0.6396 0.5816 0.5816 0.5362
0.5362 0.4889 0.3902 0.3064 0.3064 0.3451 0.3451 0.1232 0.3059 0.2731
0.2560 0.2560 0.2461 0.2335 0.2055 0.1561 0.1808 0.1740 0.1698 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390052.92120269
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.86355038
PAW double counting = 61211.51482408 -59587.86843226
entropy T*S EENTRO = 0.00021947
eigenvalues EBANDS = -2486.85336189
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.94561536 eV
energy without entropy = -402.94583483 energy(sigma->0) = -402.94568851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11007
total energy-change (2. order) :-0.6591960E-01 (-0.1596542E-03)
number of electron 666.0000011 magnetization -0.5261375
augmentation part 199.4894614 magnetization -0.3646293
Broyden mixing:
rms(total) = 0.30203E-01 rms(broyden)= 0.30203E-01
rms(prec ) = 0.31111E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4873
25.5301 6.9261 2.9404 2.9404 1.5301 1.5301 1.8895 1.3816 1.3816 1.1532
1.1532 1.0471 1.0471 0.6995 0.6995 0.7420 0.7420 0.5836 0.5836 0.6114
0.5521 0.5521 0.4065 0.1232 0.3064 0.3064 0.3454 0.3454 0.3119 0.3119
0.2055 0.2335 0.2631 0.2565 0.2532 0.2457 0.1561 0.1808 0.1740 0.1698
0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390048.84045491
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.78507513
PAW double counting = 61206.90083416 -59583.29489313
entropy T*S EENTRO = 0.00025564
eigenvalues EBANDS = -2490.88113939
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.01153495 eV
energy without entropy = -403.01179059 energy(sigma->0) = -403.01162017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11408
total energy-change (2. order) :-0.8832405E-01 (-0.1757749E-03)
number of electron 666.0000011 magnetization -0.3503689
augmentation part 199.4912592 magnetization -0.2051148
Broyden mixing:
rms(total) = 0.26333E-01 rms(broyden)= 0.26333E-01
rms(prec ) = 0.26606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4982
25.4796 7.9416 3.0839 3.0839 1.5304 1.5304 1.6729 1.6729 1.3442 1.3442
1.0875 1.0875 0.9926 0.7799 0.7799 0.6972 0.6972 0.6794 0.5823 0.5823
0.5576 0.5576 0.4450 0.1232 0.3834 0.3064 0.3064 0.3451 0.3451 0.3111
0.2928 0.2055 0.2335 0.2579 0.2579 0.2464 0.2493 0.1561 0.1808 0.1740
0.1698 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390044.62707236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.68995024
PAW double counting = 61206.54069597 -59582.96725278
entropy T*S EENTRO = 0.00014949
eigenvalues EBANDS = -2495.05511711
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.09985900 eV
energy without entropy = -403.10000849 energy(sigma->0) = -403.09990883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10869
total energy-change (2. order) :-0.4390504E-01 (-0.6955572E-04)
number of electron 666.0000011 magnetization -0.1736250
augmentation part 199.4884744 magnetization -0.0708570
Broyden mixing:
rms(total) = 0.17114E-01 rms(broyden)= 0.17114E-01
rms(prec ) = 0.17399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5218
25.3104 9.2157 3.2498 3.2498 1.5305 1.5305 1.8847 1.8847 1.3820 1.3820
1.0918 1.0918 0.9720 0.8136 0.8136 0.6994 0.6994 0.5821 0.5821 0.6701
0.6077 0.5566 0.5566 0.4137 0.1232 0.3064 0.3064 0.3495 0.3495 0.3434
0.3085 0.2858 0.2055 0.2571 0.2571 0.2335 0.2486 0.2445 0.1561 0.1808
0.1740 0.1698 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390043.61509873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.65175684
PAW double counting = 61207.89330870 -59584.32119117
entropy T*S EENTRO = -0.00015202
eigenvalues EBANDS = -2496.07117521
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.14376403 eV
energy without entropy = -403.14361201 energy(sigma->0) = -403.14371336
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11117
total energy-change (2. order) :-0.3641399E-01 (-0.7345850E-04)
number of electron 666.0000011 magnetization -0.1155257
augmentation part 199.4883594 magnetization -0.0591245
Broyden mixing:
rms(total) = 0.95803E-02 rms(broyden)= 0.95801E-02
rms(prec ) = 0.99535E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5287
25.2719 10.0956 3.3301 3.3301 1.9465 1.9465 1.5305 1.5305 1.3663 1.3663
1.2694 1.0674 1.0674 0.7625 0.7625 0.7005 0.7005 0.6971 0.6971 0.5808
0.5808 0.5550 0.5550 0.5166 0.3943 0.1232 0.3064 0.3064 0.3460 0.3460
0.3307 0.3109 0.2793 0.2055 0.2573 0.2573 0.2335 0.2459 0.2459 0.1561
0.1808 0.1740 0.1698 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390043.51096115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.62073921
PAW double counting = 61207.66710959 -59584.10639605
entropy T*S EENTRO = -0.00029578
eigenvalues EBANDS = -2496.16916140
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.18017802 eV
energy without entropy = -403.17988225 energy(sigma->0) = -403.18007943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10504
total energy-change (2. order) :-0.1655658E-01 (-0.2938923E-04)
number of electron 666.0000011 magnetization -0.0585033
augmentation part 199.4893875 magnetization -0.0219879
Broyden mixing:
rms(total) = 0.64742E-02 rms(broyden)= 0.64739E-02
rms(prec ) = 0.67440E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5716
25.4752 10.6613 2.8921 2.5088 2.1147 1.5839 1.5839 1.5484 1.5484 1.0958
0.9025 0.9025 0.7187 0.7187 0.5966 0.5966 0.5478 0.5478 0.5580 0.3737
0.3737 0.4262 0.3979 0.3686 0.1549 0.1676 0.1698 0.1740 0.1807 0.3223
0.3223 0.3175 0.3046 0.2053 0.2252 0.2777 0.2439 0.2473 0.2533 0.2572
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390043.50142587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.60438236
PAW double counting = 61207.72090896 -59584.17674143
entropy T*S EENTRO = -0.00031536
eigenvalues EBANDS = -2496.16233082
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.19673460 eV
energy without entropy = -403.19641924 energy(sigma->0) = -403.19662948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9590
total energy-change (2. order) :-0.5889850E-02 (-0.1070314E-04)
number of electron 666.0000011 magnetization -0.0494295
augmentation part 199.4878239 magnetization -0.0298995
Broyden mixing:
rms(total) = 0.42439E-02 rms(broyden)= 0.42436E-02
rms(prec ) = 0.45765E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5904
25.4849 11.2428 3.3959 2.4054 2.4054 1.6005 1.6005 1.5344 1.5344 1.4779
0.9547 0.9547 0.7237 0.7237 0.5852 0.5852 0.6617 0.5825 0.5164 0.5164
0.3853 0.3853 0.4152 0.3627 0.3627 0.1542 0.1676 0.1698 0.1802 0.1740
0.3203 0.3203 0.3082 0.3082 0.2053 0.2220 0.2755 0.2446 0.2470 0.2542
0.2570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390044.06977175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.60179351
PAW double counting = 61208.11925728 -59584.56518812
entropy T*S EENTRO = -0.00038281
eigenvalues EBANDS = -2495.60712010
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20262445 eV
energy without entropy = -403.20224164 energy(sigma->0) = -403.20249685
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8684
total energy-change (2. order) :-0.3905742E-02 (-0.1127211E-04)
number of electron 666.0000011 magnetization -0.0334678
augmentation part 199.4883147 magnetization -0.0203955
Broyden mixing:
rms(total) = 0.33290E-02 rms(broyden)= 0.33288E-02
rms(prec ) = 0.35464E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5843
25.4772 11.5283 3.7767 2.4435 2.4435 1.6105 1.6105 1.5704 1.5704 1.5206
0.9504 0.9504 0.7284 0.7284 0.7572 0.5828 0.5828 0.5606 0.5264 0.5264
0.3909 0.3909 0.4407 0.3813 0.1537 0.3523 0.3523 0.1676 0.1698 0.1740
0.1800 0.2054 0.2198 0.3147 0.3147 0.3117 0.2981 0.2752 0.2446 0.2470
0.2568 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390044.72562193
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.59834493
PAW double counting = 61207.95126157 -59584.40237380
entropy T*S EENTRO = -0.00038072
eigenvalues EBANDS = -2494.94654780
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20653019 eV
energy without entropy = -403.20614948 energy(sigma->0) = -403.20640329
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7755
total energy-change (2. order) :-0.1265881E-02 (-0.4302472E-05)
number of electron 666.0000011 magnetization -0.0088612
augmentation part 199.4884422 magnetization -0.0010518
Broyden mixing:
rms(total) = 0.22607E-02 rms(broyden)= 0.22604E-02
rms(prec ) = 0.23774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5734
25.4472 11.6680 4.0275 2.4234 2.4234 1.5786 1.5786 1.6013 1.6013 1.4850
1.0796 0.9423 0.9423 0.7333 0.7333 0.5772 0.5772 0.6044 0.6044 0.5092
0.5092 0.3926 0.3926 0.4063 0.3728 0.3728 0.1537 0.1676 0.1698 0.1801
0.1740 0.2054 0.2203 0.3145 0.3145 0.3165 0.3003 0.2829 0.2697 0.2446
0.2466 0.2568 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390045.27974434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.59798706
PAW double counting = 61207.91032076 -59584.36166218
entropy T*S EENTRO = -0.00036537
eigenvalues EBANDS = -2494.39311955
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20779608 eV
energy without entropy = -403.20743071 energy(sigma->0) = -403.20767429
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6838
total energy-change (2. order) :-0.3997092E-03 (-0.1845999E-05)
number of electron 666.0000011 magnetization 0.0083466
augmentation part 199.4880830 magnetization 0.0104763
Broyden mixing:
rms(total) = 0.13173E-02 rms(broyden)= 0.13169E-02
rms(prec ) = 0.14682E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5599
25.4363 11.7277 4.1723 2.4380 2.4380 1.5572 1.5572 1.5824 1.5824 1.5033
1.5033 0.9464 0.9464 0.7043 0.7043 0.5733 0.5733 0.6543 0.6543 0.5070
0.5070 0.3636 0.3636 0.4167 0.3939 0.3939 0.1541 0.1676 0.1698 0.1740
0.1803 0.3477 0.3318 0.3318 0.3107 0.3107 0.2054 0.2214 0.2761 0.2444
0.2467 0.2568 0.2526 0.2547
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390045.85717281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.59926302
PAW double counting = 61208.03606373 -59584.48414328
entropy T*S EENTRO = -0.00038027
eigenvalues EBANDS = -2493.82061372
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20819578 eV
energy without entropy = -403.20781552 energy(sigma->0) = -403.20806903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6413
total energy-change (2. order) :-0.1659639E-03 (-0.9940809E-06)
number of electron 666.0000011 magnetization 0.0134478
augmentation part 199.4877339 magnetization 0.0117021
Broyden mixing:
rms(total) = 0.89850E-03 rms(broyden)= 0.89794E-03
rms(prec ) = 0.10777E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
15.4653 11.6813 4.2397 2.4338 2.1314 1.5769 1.5769 1.8177 1.3693 0.8790
0.8790 0.7806 0.7806 0.5789 0.5789 0.6383 0.6383 0.4306 0.4306 0.4648
0.4648 0.4021 0.3960 0.3666 0.1541 0.1675 0.1697 0.1804 0.1740 0.3225
0.3170 0.3122 0.3009 0.2256 0.2757 0.2595 0.2398 0.2490 0.2442 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390046.41709582
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.60058731
PAW double counting = 61208.06335516 -59584.50803068
entropy T*S EENTRO = -0.00038014
eigenvalues EBANDS = -2493.26558513
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20836175 eV
energy without entropy = -403.20798161 energy(sigma->0) = -403.20823503
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5879
total energy-change (2. order) :-0.4387698E-04 (-0.5159594E-06)
number of electron 666.0000011 magnetization 0.0117866
augmentation part 199.4876228 magnetization 0.0086996
Broyden mixing:
rms(total) = 0.72304E-03 rms(broyden)= 0.72238E-03
rms(prec ) = 0.80442E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3693
15.5924 11.7155 4.4437 2.5026 1.5681 1.5681 1.9767 1.9767 1.3849 1.3849
0.7797 0.7797 0.8184 0.5691 0.5691 0.6483 0.6483 0.4335 0.4335 0.4677
0.4677 0.4559 0.4018 0.3737 0.3567 0.1542 0.1675 0.1697 0.1804 0.1740
0.3173 0.3173 0.3086 0.2950 0.2260 0.2756 0.2594 0.2402 0.2428 0.2481
0.2481
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390046.96342115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.60170169
PAW double counting = 61207.89275792 -59584.33558135
entropy T*S EENTRO = -0.00038239
eigenvalues EBANDS = -2492.72226789
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20840563 eV
energy without entropy = -403.20802324 energy(sigma->0) = -403.20827816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4827
total energy-change (2. order) :-0.1313333E-03 (-0.3370149E-06)
number of electron 666.0000011 magnetization 0.0044990
augmentation part 199.4876802 magnetization 0.0018085
Broyden mixing:
rms(total) = 0.54077E-03 rms(broyden)= 0.53990E-03
rms(prec ) = 0.59939E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
15.4854 11.6861 4.5743 2.5408 1.5867 1.5867 2.0394 2.0394 1.7465 1.5119
0.8160 0.8160 0.7716 0.6639 0.6639 0.5706 0.5706 0.5910 0.4874 0.4874
0.4012 0.4012 0.4064 0.3837 0.3837 0.1525 0.3496 0.1675 0.1697 0.1795
0.1740 0.2150 0.3153 0.3133 0.3018 0.2864 0.2752 0.2553 0.2553 0.2478
0.2425 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390047.30628697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.60172567
PAW double counting = 61207.77185669 -59584.21479867
entropy T*S EENTRO = -0.00037535
eigenvalues EBANDS = -2492.37944588
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20853696 eV
energy without entropy = -403.20816161 energy(sigma->0) = -403.20841184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4801
total energy-change (2. order) :-0.1197904E-03 (-0.1920343E-06)
number of electron 666.0000011 magnetization 0.0094698
augmentation part 199.4878199 magnetization 0.0084614
Broyden mixing:
rms(total) = 0.48811E-03 rms(broyden)= 0.48716E-03
rms(prec ) = 0.57804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
15.4344 11.7043 4.8722 2.5371 2.1713 2.1713 1.6338 1.6338 1.6457 1.4444
0.8229 0.8229 0.8145 0.8145 0.6793 0.5714 0.5714 0.6127 0.4837 0.4837
0.4144 0.4144 0.3992 0.3992 0.3953 0.3535 0.1530 0.3346 0.1675 0.1698
0.1740 0.1793 0.2076 0.3163 0.3109 0.2950 0.2759 0.2655 0.2514 0.2514
0.2477 0.2422 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390047.52313035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.60145464
PAW double counting = 61207.55678305 -59583.99977853
entropy T*S EENTRO = -0.00037272
eigenvalues EBANDS = -2492.16240039
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20865675 eV
energy without entropy = -403.20828403 energy(sigma->0) = -403.20853251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3271
total energy-change (2. order) :-0.5208971E-04 (-0.1075357E-06)
number of electron 666.0000011 magnetization 0.0033972
augmentation part 199.4877035 magnetization 0.0012867
Broyden mixing:
rms(total) = 0.43855E-03 rms(broyden)= 0.43750E-03
rms(prec ) = 0.48120E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
15.3440 11.7300 4.9425 2.6660 2.3503 2.1695 1.6371 1.6371 1.6232 1.3173
1.3173 0.8123 0.8123 0.8763 0.5789 0.5789 0.6482 0.6065 0.6065 0.4707
0.4707 0.5113 0.4128 0.4128 0.3891 0.3683 0.3542 0.1531 0.1673 0.1698
0.1740 0.1793 0.1976 0.2088 0.3167 0.3133 0.3030 0.2820 0.2750 0.2655
0.2538 0.2426 0.2467 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390047.73807017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.60183931
PAW double counting = 61207.67819663 -59584.12140551
entropy T*S EENTRO = -0.00037672
eigenvalues EBANDS = -2491.94767993
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20870884 eV
energy without entropy = -403.20833212 energy(sigma->0) = -403.20858326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3332
total energy-change (2. order) :-0.1165111E-03 (-0.9874395E-07)
number of electron 666.0000011 magnetization 0.0005927
augmentation part 199.4877141 magnetization 0.0000010
Broyden mixing:
rms(total) = 0.26416E-03 rms(broyden)= 0.26241E-03
rms(prec ) = 0.29389E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2242
11.5492 7.8178 4.5648 2.7753 2.2573 1.5577 1.5577 1.9155 1.4248 1.4248
0.8746 0.8746 0.7520 0.7520 0.7262 0.5976 0.5976 0.4701 0.4701 0.4884
0.4884 0.4071 0.3755 0.3563 0.3563 0.1545 0.1672 0.1698 0.1740 0.1876
0.1948 0.3249 0.3121 0.2893 0.2893 0.2761 0.2611 0.2424 0.2463 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390047.86176624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.60169103
PAW double counting = 61207.67397341 -59584.11761210
entropy T*S EENTRO = -0.00037574
eigenvalues EBANDS = -2491.82352326
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20882535 eV
energy without entropy = -403.20844961 energy(sigma->0) = -403.20870010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3220
total energy-change (2. order) :-0.7100117E-04 (-0.7985406E-07)
number of electron 666.0000011 magnetization -0.0013248
augmentation part 199.4877114 magnetization -0.0013347
Broyden mixing:
rms(total) = 0.17997E-03 rms(broyden)= 0.17740E-03
rms(prec ) = 0.19823E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2245
11.5840 7.3803 4.6962 3.3581 2.2620 1.6610 1.6610 1.9258 1.3925 1.3925
1.0367 0.8112 0.8112 0.7289 0.7289 0.6888 0.4717 0.4717 0.5673 0.5673
0.5448 0.4292 0.4037 0.3674 0.3674 0.3658 0.1540 0.1671 0.1697 0.1740
0.1886 0.1948 0.3225 0.3117 0.2908 0.2834 0.2759 0.2617 0.2424 0.2464
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390047.96889342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.60169263
PAW double counting = 61207.67646225 -59584.12052115
entropy T*S EENTRO = -0.00037735
eigenvalues EBANDS = -2491.71604686
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20889635 eV
energy without entropy = -403.20851900 energy(sigma->0) = -403.20877057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3078
total energy-change (2. order) :-0.4051581E-04 (-0.7471799E-07)
number of electron 666.0000011 magnetization -0.0016043
augmentation part 199.4877032 magnetization -0.0010773
Broyden mixing:
rms(total) = 0.18897E-03 rms(broyden)= 0.18652E-03
rms(prec ) = 0.21121E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
11.6395 7.0648 5.1816 3.9282 1.6524 1.6524 2.2206 2.0249 1.7117 1.2981
1.2981 0.8443 0.8443 0.7784 0.7784 0.7577 0.6036 0.6036 0.5006 0.5006
0.4544 0.4544 0.3954 0.3954 0.3918 0.1519 0.3564 0.1783 0.1670 0.1699
0.1740 0.1977 0.3400 0.3192 0.3023 0.2908 0.2818 0.2756 0.2490 0.2490
0.2489 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390048.10568585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.60179258
PAW double counting = 61207.69844132 -59584.14276311
entropy T*S EENTRO = -0.00037616
eigenvalues EBANDS = -2491.57913321
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20893687 eV
energy without entropy = -403.20856071 energy(sigma->0) = -403.20881148
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2725
total energy-change (2. order) :-0.1900698E-04 (-0.5026905E-07)
number of electron 666.0000011 magnetization -0.0003193
augmentation part 199.4876850 magnetization 0.0002340
Broyden mixing:
rms(total) = 0.14217E-03 rms(broyden)= 0.13890E-03
rms(prec ) = 0.14663E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2392
11.6376 7.1434 5.4532 4.0267 1.6735 1.6735 2.1674 2.1674 1.7785 1.3153
1.3153 0.7819 0.7819 0.8412 0.7999 0.7999 0.4972 0.4972 0.5880 0.5880
0.5220 0.5220 0.4215 0.4215 0.3808 0.3646 0.3528 0.1557 0.1813 0.1739
0.1671 0.1699 0.1967 0.3192 0.3161 0.2921 0.2854 0.2768 0.2689 0.2398
0.2398 0.2470 0.2434
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390048.19595624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.60190739
PAW double counting = 61207.72781740 -59584.17227239
entropy T*S EENTRO = -0.00037704
eigenvalues EBANDS = -2491.48886255
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20895587 eV
energy without entropy = -403.20857883 energy(sigma->0) = -403.20883019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2273
total energy-change (2. order) :-0.3835485E-05 (-0.1543538E-07)
number of electron 666.0000011 magnetization -0.0003193
augmentation part 199.4876850 magnetization 0.0002340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.54903749
Ewald energy TEWEN = 340617.03957812
-Hartree energ DENC = -390048.23727744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 302.60200554
PAW double counting = 61207.75592304 -59584.20031718
entropy T*S EENTRO = -0.00037764
eigenvalues EBANDS = -2491.44770358
atomic energy EATOM = 48261.73017195
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.20895971 eV
energy without entropy = -403.20858207 energy(sigma->0) = -403.20883383
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9061 2 -73.8999 3 -73.9020 4 -73.8937 5 -73.9028
6 -73.8954 7 -73.9105 8 -73.8940 9 -73.9019 10 -73.9066
11 -73.9044 12 -73.9033 13 -73.9124 14 -73.8932 15 -73.9057
16 -73.9081 17 -74.4270 18 -74.4279 19 -74.4199 20 -74.4280
21 -74.4178 22 -74.4222 23 -74.4235 24 -74.4213 25 -74.4177
26 -74.4175 27 -74.4202 28 -74.4245 29 -74.4202 30 -74.4215
31 -74.4184 32 -74.4245 33 -74.4397 34 -74.4242 35 -74.4228
36 -74.4289 37 -74.4154 38 -74.4232 39 -74.4180 40 -74.4242
41 -74.4216 42 -74.4284 43 -74.4265 44 -74.4112 45 -74.4210
46 -74.4202 47 -74.4242 48 -74.4156 49 -74.0958 50 -73.8872
51 -73.8962 52 -73.8695 53 -73.9035 54 -73.9264 55 -73.9170
56 -73.9161 57 -73.9116 58 -73.9350 59 -73.9159 60 -73.8719
61 -73.9254 62 -73.8927 63 -73.9050 64 -73.9193 65 -40.3489
66 -40.2315 67 -76.7911 68 -76.7781 69 -76.8015 70 -94.9687
E-fermi : -0.2518 XC(G=0): -5.1659 alpha+bet : -5.3417
Fermi energy: -0.2517608106
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6012 1.00000
2 -21.2369 1.00000
3 -21.1737 1.00000
4 -10.5788 1.00000
5 -9.8548 1.00000
6 -9.2347 1.00000
7 -8.4828 1.00000
8 -8.0191 1.00000
9 -8.0146 1.00000
10 -8.0117 1.00000
11 -8.0095 1.00000
12 -8.0086 1.00000
13 -8.0079 1.00000
14 -7.3730 1.00000
15 -7.3282 1.00000
16 -7.0857 1.00000
17 -7.0816 1.00000
18 -7.0806 1.00000
19 -7.0409 1.00000
20 -6.9426 1.00000
21 -6.9397 1.00000
22 -6.9394 1.00000
23 -6.9319 1.00000
24 -6.9220 1.00000
25 -6.9200 1.00000
26 -6.9176 1.00000
27 -6.9175 1.00000
28 -6.9143 1.00000
29 -6.7686 1.00000
30 -6.7458 1.00000
31 -6.4817 1.00000
32 -6.4774 1.00000
33 -6.4767 1.00000
34 -6.1786 1.00000
35 -6.1768 1.00000
36 -6.1747 1.00000
37 -6.1739 1.00000
38 -6.1730 1.00000
39 -6.1713 1.00000
40 -6.1697 1.00000
41 -6.1680 1.00000
42 -6.1667 1.00000
43 -6.1657 1.00000
44 -6.1641 1.00000
45 -6.1633 1.00000
46 -6.1608 1.00000
47 -6.1581 1.00000
48 -6.1556 1.00000
49 -6.0713 1.00000
50 -6.0708 1.00000
51 -6.0677 1.00000
52 -6.0180 1.00000
53 -6.0099 1.00000
54 -6.0084 1.00000
55 -6.0062 1.00000
56 -6.0048 1.00000
57 -6.0032 1.00000
58 -5.8203 1.00000
59 -5.8168 1.00000
60 -5.8139 1.00000
61 -5.8123 1.00000
62 -5.8102 1.00000
63 -5.8028 1.00000
64 -5.6926 1.00000
65 -5.6898 1.00000
66 -5.6871 1.00000
67 -5.6864 1.00000
68 -5.6843 1.00000
69 -5.6831 1.00000
70 -5.3852 1.00000
71 -5.3470 1.00000
72 -5.3409 1.00000
73 -5.3380 1.00000
74 -5.3355 1.00000
75 -5.3339 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.23201
E6 (eV) : -19.6071
E8 (eV) : -17.6249
% E8 : 47.34
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1331.54904 1331.54904 1331.54904
Ewald 376078.36677376193.02939************ -263.31442 119.10830 14.03229
Hartree386163.71655386236.95099************ -151.49665 81.03286 26.47347
E(xc) -2954.04457 -2953.92744 -2973.79740 -0.37511 0.17447 -0.09351
Local ************************781942.47582 404.66475 -207.53221 -56.03437
n-local 337.62745 337.26853 273.66082 0.66696 0.02041 0.71283
augment 3329.54246 3329.87344 3443.83107 -0.77053 0.52419 0.36059
Kinetic 9707.75107 9704.76830 10013.57095 10.11048 6.69298 15.06069
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.21967 -39.22249 -25.81726 -0.00030 -0.00967 -0.00489
-------------------------------------------------------------------------------------
Total -66.54971 -66.40721 -1.39043 -0.51483 0.01133 0.50711
in kB -34.47655 -34.40273 -0.72032 -0.26671 0.00587 0.26271
external pressure = -23.20 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086900000 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 29.052400000 0.000000000 0.000000000 0.034420564
length of vectors
11.086900000 11.086900001 29.052400000 0.104149991 0.104149991 0.034420564
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.09830 6.40900 0.08136 0.000971 -0.002168 -0.007497
9.71160 8.80925 0.07828 0.004584 0.000403 -0.008144
8.32669 6.40872 0.08316 0.002991 -0.002879 -0.006128
6.94064 8.80902 0.07950 -0.001027 -0.003347 -0.004158
12.48391 4.00768 0.07860 0.000577 0.000939 -0.008821
11.09697 1.60714 0.08110 -0.001362 0.001532 0.000890
9.71152 4.00708 0.08689 0.003540 0.001379 0.002416
2.78408 1.60640 0.07917 0.007330 0.004051 -0.005668
15.25564 8.80950 0.07883 -0.001161 -0.002014 -0.008729
13.86873 6.40889 0.08108 0.001525 0.000049 -0.009944
12.48395 8.80822 0.08125 0.001053 -0.000032 -0.005600
5.55495 6.40868 0.08188 -0.000339 0.000339 -0.008990
8.32629 1.60797 0.08851 0.001259 -0.001679 0.002192
6.94065 4.00732 0.08458 0.001973 -0.000497 -0.004062
5.55474 1.60714 0.08513 0.003441 -0.002241 -0.002171
4.16875 4.00706 0.08484 0.000310 0.000669 -0.008373
12.48214 7.20874 2.37734 -0.000664 -0.001814 -0.012810
11.09541 4.80761 2.37587 0.007172 0.003090 -0.000621
9.71061 7.20800 2.37523 0.005003 0.002531 -0.011464
2.78221 4.80747 2.37471 -0.004266 0.002908 -0.010396
5.55521 0.00791 2.37691 -0.003303 -0.006538 -0.001381
4.17340 2.40890 2.38135 -0.018554 -0.009129 -0.018228
2.78250 0.00740 2.37507 -0.003569 0.002891 -0.016472
1.39699 2.40629 2.37084 -0.003060 0.002724 -0.009938
8.32311 4.80543 2.38515 0.006394 0.006757 -0.024945
6.94002 7.20485 2.37633 -0.001283 0.016864 -0.022066
5.55605 4.80704 2.37985 -0.010007 0.008276 -0.033111
4.16763 7.20803 2.37303 -0.004823 0.002139 -0.005858
9.70494 2.41043 2.38682 0.016374 -0.008722 -0.012806
8.32396 0.00802 2.37914 -0.000991 -0.007956 -0.006161
6.94017 2.40994 2.38835 0.002990 -0.009549 -0.031656
0.00892 0.00844 2.37451 -0.002136 -0.002692 -0.009885
5.55149 3.20717 4.64004 -0.009453 0.000797 -0.024204
4.16205 5.60747 4.63013 -0.000133 0.000254 0.008810
2.77819 3.20336 4.62734 -0.022862 0.003147 0.004961
12.47881 5.60513 4.62850 0.000547 0.006049 0.009781
6.93839 0.80635 4.64395 -0.010087 0.001332 -0.000743
11.09324 8.00921 4.63159 0.003255 -0.006865 0.007829
4.16614 0.80801 4.63205 -0.014969 -0.011679 0.006339
13.86688 8.00891 4.63069 -0.005550 0.000858 0.009076
9.70989 5.60485 4.63655 -0.001967 0.004580 0.006473
8.31852 3.20771 4.65850 -0.003747 0.008874 -0.038677
6.93711 5.60837 4.63337 -0.013066 0.006545 -0.027269
11.09203 3.20496 4.62953 0.005638 0.003686 0.020077
8.32128 8.01030 4.62782 0.006333 0.010776 -0.000043
1.39232 0.80858 4.63137 -0.003720 0.002455 0.001318
5.55160 8.01273 4.62522 -0.006468 0.008150 0.008151
9.70601 0.81060 4.63590 0.007084 -0.013882 0.002905
6.89416 4.00971 6.91626 0.001514 0.011793 0.011383
5.54007 1.59265 6.93857 -0.016883 0.003539 -0.000946
4.13974 4.00812 6.92685 -0.024674 0.001019 -0.003094
8.31939 1.59679 6.95062 -0.012670 0.017114 -0.033653
5.53406 6.42304 6.91409 -0.007226 0.005930 0.005062
15.24533 8.80992 6.92773 -0.001946 0.007687 0.014679
13.85563 6.40851 6.92616 -0.009880 0.010054 0.013469
12.47517 8.80509 6.93326 -0.002220 -0.002022 0.011855
2.77254 1.60493 6.92954 -0.011363 -0.001788 0.008789
12.47187 4.00474 6.92329 -0.014323 0.002582 0.020179
11.08897 1.60705 6.92940 -0.007858 0.007965 0.014563
9.70965 4.00852 6.94359 -0.028188 0.006737 0.002548
9.70400 8.80906 6.92895 -0.003885 -0.002049 0.008108
8.32692 6.42035 6.91877 -0.017120 -0.009171 -0.015252
6.93134 8.80998 6.92886 0.001003 0.005120 -0.002501
11.09106 6.40716 6.92828 -0.003367 0.003245 0.017025
6.66422 3.49210 9.79551 0.325573 0.269559 -0.320036
7.91571 4.11447 9.03448 0.235357 -0.157885 0.362691
7.02796 4.32261 9.40609 -0.342391 -0.209651 0.236510
8.51221 4.09435 14.13460 0.028709 -0.041875 -0.017151
6.99300 6.05396 14.36684 -0.065282 0.261506 0.077463
7.21428 4.69895 13.92618 0.035344 -0.210771 -0.095886
-----------------------------------------------------------------------------------
total drift: -0.000393 -0.000535 -0.003030
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -440.4409648504 eV
energy without entropy= -440.4405872153 energy(sigma->0) = -440.44083897
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.3 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.214 7.202 7.791
2 0.375 0.214 7.203 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.203 7.792
5 0.375 0.214 7.203 7.791
6 0.375 0.213 7.203 7.792
7 0.375 0.214 7.202 7.791
8 0.375 0.213 7.203 7.792
9 0.375 0.214 7.203 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 0.375 0.214 7.201 7.791
14 0.376 0.213 7.203 7.792
15 0.375 0.214 7.202 7.791
16 0.375 0.214 7.202 7.791
17 0.366 0.274 7.197 7.836
18 0.366 0.273 7.197 7.836
19 0.365 0.273 7.198 7.836
20 0.366 0.274 7.197 7.836
21 0.365 0.273 7.198 7.836
22 0.366 0.274 7.198 7.837
23 0.365 0.273 7.197 7.835
24 0.365 0.273 7.197 7.835
25 0.365 0.273 7.198 7.837
26 0.366 0.274 7.198 7.837
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.197 7.836
29 0.366 0.273 7.198 7.836
30 0.365 0.273 7.197 7.836
31 0.365 0.273 7.198 7.836
32 0.365 0.273 7.197 7.835
33 0.367 0.276 7.195 7.838
34 0.365 0.273 7.198 7.836
35 0.366 0.274 7.198 7.837
36 0.366 0.273 7.197 7.836
37 0.365 0.273 7.198 7.836
38 0.365 0.273 7.197 7.836
39 0.366 0.273 7.198 7.837
40 0.365 0.273 7.197 7.836
41 0.366 0.273 7.198 7.836
42 0.365 0.274 7.195 7.834
43 0.366 0.275 7.197 7.838
44 0.366 0.273 7.199 7.838
45 0.366 0.273 7.198 7.837
46 0.366 0.273 7.198 7.836
47 0.366 0.274 7.198 7.837
48 0.366 0.273 7.198 7.837
49 0.364 0.228 7.195 7.787
50 0.375 0.214 7.207 7.797
51 0.375 0.214 7.208 7.797
52 0.373 0.212 7.209 7.795
53 0.374 0.213 7.208 7.795
54 0.376 0.216 7.200 7.792
55 0.376 0.215 7.202 7.793
56 0.376 0.215 7.201 7.793
57 0.376 0.215 7.202 7.793
58 0.377 0.216 7.200 7.793
59 0.376 0.215 7.201 7.792
60 0.375 0.214 7.210 7.799
61 0.376 0.216 7.200 7.792
62 0.374 0.213 7.209 7.796
63 0.375 0.214 7.203 7.792
64 0.376 0.215 7.201 7.793
65 1.162 0.601 0.338 2.101
66 1.164 0.657 0.347 2.168
67 0.148 0.635 0.000 0.784
68 0.155 0.622 0.000 0.777
69 0.155 0.622 0.000 0.778
70 0.519 0.701 0.113 1.334
--------------------------------------------------
tot 27.00 19.46 461.61 508.07
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
--------------------------------------------------
tot 0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 105933. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14080. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 31680. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5648.329
User time (sec): 4395.033
System time (sec): 1253.296
Elapsed time (sec): 5650.103
Maximum memory used (kb): 209264.
Average memory used (kb): N/A
Minor page faults: 201098
Major page faults: 0
Voluntary context switches: 2830