iterations/neb3_max1_image05_iter17_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
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 2024.10.14 07:09:59
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 1 2.77 3 2.77 4 2.77 8 2.77 11 2.77 15 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 7 2.77 4 2.77 12 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78
32 2.78
5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 3 2.77 6 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 12 2.77 14 2.77 8 2.77 15 2.77 5 2.77 10 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.78 10 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.78 5 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77
35 2.78 16 2.78 5 2.78 10 2.78
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77
33 2.77 16 2.78 12 2.78 14 2.78
28 0.000 0.750 0.078- 40 2.75 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
12 2.78 10 2.78 9 2.78 34 2.78
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.78
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.78 6 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.78 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 43 2.77 20 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 20 2.78 46 2.78
24 2.79 58 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.084 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.63 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.63
67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.19 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.440 0.337- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.00
71 0.532 0.466 0.404-
72 0.283 0.596 0.431-
73 0.399 0.472 0.411-
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 : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666697540 0.666712350 0.999816750
0.416711220 0.916697460 0.999816470
0.416714870 0.666708860 0.999821840
0.166710350 0.916702900 0.999800970
0.916684990 0.416686710 0.999805880
0.916667190 0.166664810 0.999789720
0.666704660 0.416702380 0.999798990
0.166694460 0.166682990 0.999806590
0.916678520 0.916766220 0.999800230
0.916679550 0.666754680 0.999810680
0.666708840 0.916709450 0.999797630
0.166698560 0.666740820 0.999819440
0.666772340 0.166674070 0.999794070
0.416749070 0.416694900 0.999817510
0.416756520 0.166678640 0.999810120
0.166711880 0.416707070 0.999790630
0.750053770 0.749963150 0.078071420
0.750052260 0.500065100 0.078066160
0.500056250 0.750006470 0.078110320
0.000223150 0.499902340 0.078166780
0.500006670 0.000014240 0.078065790
0.249917270 0.250175070 0.078148270
0.250086130 0.000026700 0.078058450
0.000177820 0.250138140 0.078113570
0.500030280 0.500083120 0.078063670
0.250089990 0.750014150 0.078065950
0.249948090 0.499931800 0.078142510
0.000144150 0.749814160 0.078097040
0.750131460 0.249932540 0.078063540
0.750072790 0.000065000 0.078067820
0.499864580 0.250092940 0.078089360
0.999998190 0.000066950 0.078060850
0.332632550 0.333113670 0.156082440
0.084237180 0.582030140 0.156290630
0.084488230 0.333497270 0.156551770
0.833663920 0.582919550 0.155668970
0.584130810 0.082963800 0.155451750
0.584049680 0.832817290 0.155594440
0.333975530 0.082420930 0.155582160
0.834077710 0.832909740 0.155426170
0.583928450 0.582549560 0.155714790
0.584559130 0.332175850 0.155249680
0.333834110 0.583247100 0.155475580
0.834217020 0.332577020 0.155441080
0.333707070 0.832794630 0.155645850
0.083514500 0.083062350 0.155422500
0.083319120 0.833202630 0.155354960
0.833902970 0.082772080 0.155815730
0.420004980 0.415187860 0.233476010
0.419734720 0.163023350 0.234493450
0.167958790 0.414654860 0.236861370
0.668233970 0.165071760 0.235195570
0.167756990 0.667439040 0.234451710
0.917610070 0.915602970 0.234962320
0.915873730 0.667051040 0.234724260
0.667979100 0.915240910 0.234861660
0.167992320 0.163147020 0.234573620
0.915619400 0.415649450 0.234716580
0.917601700 0.165329140 0.234942950
0.668049600 0.415357630 0.235023700
0.418092870 0.914691930 0.234902440
0.417984310 0.665620910 0.235328060
0.167732490 0.915294710 0.234841980
0.667261290 0.665610320 0.234990810
0.474864740 0.351993730 0.330989270
0.395911240 0.509985160 0.318123050
0.251464030 0.430994120 0.323276330
0.086064520 0.510250620 0.320874450
0.389570170 0.440368890 0.337306620
0.169449870 0.421524710 0.313832640
0.531677190 0.466182430 0.403778960
0.282681680 0.596299840 0.430869540
0.398563050 0.472117240 0.411266520
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 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 = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
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)
0.66669754 0.66671235 0.99981675
0.41671122 0.91669746 0.99981647
0.41671487 0.66670886 0.99982184
0.16671035 0.91670290 0.99980097
0.91668499 0.41668671 0.99980588
0.91666719 0.16666481 0.99978972
0.66670466 0.41670238 0.99979899
0.16669446 0.16668299 0.99980659
0.91667852 0.91676622 0.99980023
0.91667955 0.66675468 0.99981068
0.66670884 0.91670945 0.99979763
0.16669856 0.66674082 0.99981944
0.66677234 0.16667407 0.99979407
0.41674907 0.41669490 0.99981751
0.41675652 0.16667864 0.99981012
0.16671188 0.41670707 0.99979063
0.75005377 0.74996315 0.07807142
0.75005226 0.50006510 0.07806616
0.50005625 0.75000647 0.07811032
0.00022315 0.49990234 0.07816678
0.50000667 0.00001424 0.07806579
0.24991727 0.25017507 0.07814827
0.25008613 0.00002670 0.07805845
0.00017782 0.25013814 0.07811357
0.50003028 0.50008312 0.07806367
0.25008999 0.75001415 0.07806595
0.24994809 0.49993180 0.07814251
0.00014415 0.74981416 0.07809704
0.75013146 0.24993254 0.07806354
0.75007279 0.00006500 0.07806782
0.49986458 0.25009294 0.07808936
0.99999819 0.00006695 0.07806085
0.33263255 0.33311367 0.15608244
0.08423718 0.58203014 0.15629063
0.08448823 0.33349727 0.15655177
0.83366392 0.58291955 0.15566897
0.58413081 0.08296380 0.15545175
0.58404968 0.83281729 0.15559444
0.33397553 0.08242093 0.15558216
0.83407771 0.83290974 0.15542617
0.58392845 0.58254956 0.15571479
0.58455913 0.33217585 0.15524968
0.33383411 0.58324710 0.15547558
0.83421702 0.33257702 0.15544108
0.33370707 0.83279463 0.15564585
0.08351450 0.08306235 0.15542250
0.08331912 0.83320263 0.15535496
0.83390297 0.08277208 0.15581573
0.42000498 0.41518786 0.23347601
0.41973472 0.16302335 0.23449345
0.16795879 0.41465486 0.23686137
0.66823397 0.16507176 0.23519557
0.16775699 0.66743904 0.23445171
0.91761007 0.91560297 0.23496232
0.91587373 0.66705104 0.23472426
0.66797910 0.91524091 0.23486166
0.16799232 0.16314702 0.23457362
0.91561940 0.41564945 0.23471658
0.91760170 0.16532914 0.23494295
0.66804960 0.41535763 0.23502370
0.41809287 0.91469193 0.23490244
0.41798431 0.66562091 0.23532806
0.16773249 0.91529471 0.23484198
0.66726129 0.66561032 0.23499081
0.47486474 0.35199373 0.33098927
0.39591124 0.50998516 0.31812305
0.25146403 0.43099412 0.32327633
0.08606452 0.51025062 0.32087445
0.38957017 0.44036889 0.33730662
0.16944987 0.42152471 0.31383264
0.53167719 0.46618243 0.40377896
0.28268168 0.59629984 0.43086954
0.39856305 0.47211724 0.41126652
position of ions in cartesian coordinates (Angst):
11.08749552 6.40146332 29.04708617
9.70170215 8.80170462 29.04707803
8.31594331 6.40142981 29.04723404
6.92999766 8.80175685 29.04662772
12.47307674 4.00083288 29.04677037
11.08689550 1.60023835 29.04630088
9.70165669 4.00098334 29.04657020
2.77212363 1.60041290 29.04679099
15.24517077 8.80236482 29.04660622
13.85925572 6.40186976 29.04690982
12.47346722 8.80181974 29.04653068
5.54421466 6.40173668 29.04716432
8.31638762 1.60032726 29.04642726
6.93038260 4.00091152 29.04710825
5.54451256 1.60037114 29.04689355
4.15831274 4.00102837 29.04632732
12.47315435 7.20079896 2.26816290
11.08784027 4.80139358 2.26801009
9.70169699 7.20121490 2.26929304
2.77365766 4.79983083 2.27093334
5.54360288 0.00013673 2.26799934
4.15764077 2.40206520 2.27039558
2.77282792 0.00025636 2.26778609
1.38859974 2.40171062 2.26938746
8.31597147 4.80156660 2.26793775
6.93038864 7.20128864 2.26800399
5.54249641 4.80011370 2.27022824
4.15815547 7.19936843 2.26890723
9.70212101 2.39973654 2.26793397
8.31634233 0.00062410 2.26805832
6.92832631 2.40127663 2.26868410
11.08725106 0.00064282 2.26785582
5.53446279 3.19840324 4.53457104
4.16038416 5.58838395 4.54061947
2.78543799 3.20208639 4.54820621
12.47413388 5.59692365 4.52255874
6.93610555 0.79658000 4.51624798
11.09198139 7.99632606 4.52039347
4.15964960 0.79136761 4.52003670
13.86452964 7.99721372 4.51550482
9.70329068 5.59337118 4.52388993
8.32234882 3.18939873 4.51037736
6.93438652 5.60006863 4.51694030
11.09250475 3.19325058 4.51593799
8.31633229 7.99610849 4.52188705
1.38636889 0.79752623 4.51539820
5.54256786 8.00002591 4.51343600
9.70424172 0.79473919 4.52682248
6.95812635 3.98644162 6.78304077
5.55726865 1.56527473 6.81259986
4.16076079 3.98132400 6.88139364
8.32371024 1.58494262 6.83299813
5.55981991 6.40844066 6.81138721
15.24905035 8.79119583 6.82622166
13.85196453 6.40471527 6.81930544
12.47940969 8.78771950 6.82329724
2.76691140 1.56646216 6.81492899
12.45551266 3.99087359 6.81908232
11.08985210 1.58741386 6.82565891
9.70911335 3.98807167 6.82800490
9.70590281 8.78244845 6.82448200
8.32398647 6.39098382 6.83684729
6.93352379 8.78823606 6.82272549
11.08763671 6.39088214 6.82704936
7.21603752 3.37968084 9.61603598
7.21650555 4.89664140 9.24224129
5.17715090 4.13820601 9.39195649
3.78273752 4.89919023 9.32217609
6.76028843 4.22821821 9.79957023
4.21537491 4.04728512 9.11759453
8.47891082 4.47606787 11.73075190
6.43962186 5.72539500 12.51779854
7.03598698 4.53305117 11.94828357
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4767 (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 : 9008
total energy-change (2. order) : 0.4220888E+04 (-0.2538565E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.694962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003519 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866317
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -400391.04236021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24296097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00103504
eigenvalues EBANDS = 2458.43362799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.88829692 eV
energy without entropy = 4220.88726187 energy(sigma->0) = 4220.88795190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4325688E+04 (-0.3929161E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.694962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003519 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866317
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -400391.04236021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24296097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00275978
eigenvalues EBANDS = -1867.25057293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.79969883 eV
energy without entropy = -104.79693905 energy(sigma->0) = -104.79877891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3215787E+03 (-0.3010927E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.694962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003519 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866317
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -400391.04236021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24296097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00933486
eigenvalues EBANDS = -2188.84136178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.37839304 eV
energy without entropy = -426.38772791 energy(sigma->0) = -426.38150466
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8532831E+01 (-0.8387390E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.694962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003519 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866317
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -400391.04236021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24296097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01653151
eigenvalues EBANDS = -2197.38138961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.91122421 eV
energy without entropy = -434.92775573 energy(sigma->0) = -434.91673472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2898385E+00 (-0.2891652E+00)
number of electron 674.0000014 magnetization 69.8852909
augmentation part 188.3657614 magnetization 53.5906772
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.694962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10074E+02 rms(broyden)= 0.10074E+02
rms(prec ) = 0.10148E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866317
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -400391.04236021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24296097
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01631812
eigenvalues EBANDS = -2197.67101468
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.20106267 eV
energy without entropy = -435.21738080 energy(sigma->0) = -435.20650205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4582033E+02 (-0.1071175E+02)
number of electron 674.0000015 magnetization 67.2496105
augmentation part 199.7011004 magnetization 50.9621608
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.914500 electrons x Angstroem
Tr[quadrupol] -14388.351328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024466 eV
added-field ion interaction 16.573451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74188E+01 rms(broyden)= 0.74180E+01
rms(prec ) = 0.79993E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8574
0.8574
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.20116645
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399536.71371342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.45763056
PAW double counting = 52163.15497935 -50455.38018063
entropy T*S EENTRO = 0.00983148
eigenvalues EBANDS = -2937.86289430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.38073427 eV
energy without entropy = -389.39056575 energy(sigma->0) = -389.38401143
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11482
total energy-change (2. order) :-0.4497594E+03 (-0.4799205E+02)
number of electron 674.0000014 magnetization 65.7646722
augmentation part 181.1371773 magnetization 44.8404937
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -7.052216 electrons x Angstroem
Tr[quadrupol] -14411.819191
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.454954 eV
added-field ion interaction -106.766031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15196E+02 rms(broyden)= 0.15196E+02
rms(prec ) = 0.20548E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
1.0191 0.1465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1245.43119693
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -400452.00014165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.58012101
PAW double counting = 55904.13055129 -54227.20605302
entropy T*S EENTRO = 0.00112058
eigenvalues EBANDS = -2307.82941480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -839.14017341 eV
energy without entropy = -839.14129399 energy(sigma->0) = -839.14054694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9949
total energy-change (2. order) : 0.3436156E+03 (-0.1140256E+02)
number of electron 674.0000015 magnetization 62.7461458
augmentation part 195.0424674 magnetization 51.2007520
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.487494 electrons x Angstroem
Tr[quadrupol] -14408.636008
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.064730 eV
added-field ion interaction 35.834027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91112E+01 rms(broyden)= 0.91109E+01
rms(prec ) = 0.10274E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6242
1.3841 0.3342 0.1544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.42147858
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -400233.72738652
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.07379367
PAW double counting = 57840.65474514 -56188.04458042
entropy T*S EENTRO = 0.00131886
eigenvalues EBANDS = -2301.65643821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.52462264 eV
energy without entropy = -495.52594151 energy(sigma->0) = -495.52506226
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) : 0.8170108E+02 (-0.7214751E+01)
number of electron 674.0000015 magnetization 59.8767067
augmentation part 200.5236870 magnetization 50.0109221
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.618494 electrons x Angstroem
Tr[quadrupol] -14385.728411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011191 eV
added-field ion interaction -18.590328 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57361E+01 rms(broyden)= 0.57359E+01
rms(prec ) = 0.76458E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7207
1.7509 0.6566 0.3541 0.1213
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.05066329
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399534.07863656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.93234977
PAW double counting = 60814.46862050 -59194.14584990
entropy T*S EENTRO = -0.03109879
eigenvalues EBANDS = -2838.77203788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82354332 eV
energy without entropy = -413.79244453 energy(sigma->0) = -413.81317705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) : 0.3249750E+02 (-0.3836603E+01)
number of electron 674.0000015 magnetization 57.9653862
augmentation part 200.1258939 magnetization 43.2690300
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.186366 electrons x Angstroem
Tr[quadrupol] -14410.991537
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.139844 eV
added-field ion interaction -65.716499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37739E+01 rms(broyden)= 0.37736E+01
rms(prec ) = 0.51845E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7093
1.9089 0.5869 0.5869 0.3396 0.1243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.79583884
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -400153.71641968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.01289790
PAW double counting = 61550.91504639 -59925.32011631
entropy T*S EENTRO = -0.01426972
eigenvalues EBANDS = -2148.75146992
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.32604625 eV
energy without entropy = -381.31177653 energy(sigma->0) = -381.32128968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) :-0.1465882E+01 (-0.2006913E+01)
number of electron 674.0000016 magnetization 56.4788682
augmentation part 200.4658351 magnetization 40.2570454
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.410574 electrons x Angstroem
Tr[quadrupol] -14417.742911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004932 eV
added-field ion interaction -14.790774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41526E+01 rms(broyden)= 0.41520E+01
rms(prec ) = 0.53072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
2.1467 0.5922 0.4553 0.4553 0.1251 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.85647686
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -400271.80284626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.92504839
PAW double counting = 62153.13153730 -60530.70314221
entropy T*S EENTRO = -0.01307344
eigenvalues EBANDS = -2079.93837467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.79192778 eV
energy without entropy = -382.77885434 energy(sigma->0) = -382.78756997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9963
total energy-change (2. order) : 0.9416833E+01 (-0.6038404E+00)
number of electron 674.0000015 magnetization 55.4984742
augmentation part 200.5929759 magnetization 39.9882582
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.014906 electrons x Angstroem
Tr[quadrupol] -14411.818369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.625917 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26369E+01 rms(broyden)= 0.26368E+01
rms(prec ) = 0.32570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6525
2.0451 0.5971 0.5971 0.4710 0.4710 0.1249 0.2613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.02625881
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -400150.53644038
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.97355912
PAW double counting = 62785.16044755 -61170.01654884
entropy T*S EENTRO = -0.00979341
eigenvalues EBANDS = -2196.72502414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.37509504 eV
energy without entropy = -373.36530163 energy(sigma->0) = -373.37183057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.7778486E+00 (-0.3089145E+00)
number of electron 674.0000015 magnetization 54.6393948
augmentation part 200.9635635 magnetization 38.4323351
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.298451 electrons x Angstroem
Tr[quadrupol] -14405.940548
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002606 eV
added-field ion interaction 15.203878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19786E+01 rms(broyden)= 0.19786E+01
rms(prec ) = 0.24840E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6260
2.0630 0.6626 0.6626 0.1249 0.4321 0.4321 0.3807 0.2504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.85345380
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -400005.32896983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.03904632
PAW double counting = 62457.06762855 -60839.37971920
entropy T*S EENTRO = -0.00101134
eigenvalues EBANDS = -2358.60012098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.59724642 eV
energy without entropy = -372.59623508 energy(sigma->0) = -372.59690930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) :-0.1379067E+01 (-0.1535366E+00)
number of electron 674.0000015 magnetization 52.6807260
augmentation part 200.9842534 magnetization 37.2395952
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.380414 electrons x Angstroem
Tr[quadrupol] -14401.831276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004234 eV
added-field ion interaction 18.244291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12995E+01 rms(broyden)= 0.12994E+01
rms(prec ) = 0.13972E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6584
2.1284 0.8902 0.8902 0.5533 0.4277 0.4277 0.1249 0.2719 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.89223923
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399920.25536144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.17419308
PAW double counting = 62465.54647835 -60848.07333048
entropy T*S EENTRO = -0.01348479
eigenvalues EBANDS = -2444.99949333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.97631313 eV
energy without entropy = -373.96282834 energy(sigma->0) = -373.97181820
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10524
total energy-change (2. order) :-0.7039113E+01 (-0.1682830E+00)
number of electron 674.0000015 magnetization 50.3648225
augmentation part 201.0500418 magnetization 35.3229671
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.492463 electrons x Angstroem
Tr[quadrupol] -14396.226658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007095 eV
added-field ion interaction 20.679422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17543E+01 rms(broyden)= 0.17542E+01
rms(prec ) = 0.21522E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6534
2.0157 0.9670 0.9670 0.6055 0.6055 0.3944 0.3944 0.1249 0.2489 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.32450858
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399821.34005161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.79022081
PAW double counting = 62628.44128132 -61012.47357964
entropy T*S EENTRO = -0.01462726
eigenvalues EBANDS = -2547.49562472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.01542628 eV
energy without entropy = -381.00079901 energy(sigma->0) = -381.01055052
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10619
total energy-change (2. order) :-0.3155450E+01 (-0.1681129E+00)
number of electron 674.0000015 magnetization 48.0525331
augmentation part 200.5927211 magnetization 32.6886165
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.506163 electrons x Angstroem
Tr[quadrupol] -14397.075704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007495 eV
added-field ion interaction 13.703750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13249E+01 rms(broyden)= 0.13248E+01
rms(prec ) = 0.16234E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6806
1.6863 1.6863 0.9357 0.7134 0.7134 0.3834 0.3834 0.3911 0.1249 0.2728
0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.34843679
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399874.49429766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.00266330
PAW double counting = 62554.85813773 -60936.00790164
entropy T*S EENTRO = -0.01863422
eigenvalues EBANDS = -2491.61172687
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.17087632 eV
energy without entropy = -384.15224210 energy(sigma->0) = -384.16466491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10930
total energy-change (2. order) :-0.4583129E+01 (-0.1763148E+00)
number of electron 674.0000015 magnetization 45.7620754
augmentation part 200.2072841 magnetization 30.7785402
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.440448 electrons x Angstroem
Tr[quadrupol] -14398.703407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005675 eV
added-field ion interaction 10.610472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93933E+00 rms(broyden)= 0.93929E+00
rms(prec ) = 0.10499E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6999
1.9243 1.9243 0.9711 0.6805 0.6805 0.6622 0.3734 0.3734 0.1249 0.2665
0.2292 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.25697817
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399928.31023177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.66587298
PAW double counting = 62445.08944852 -60823.82176558
entropy T*S EENTRO = -0.00195087
eigenvalues EBANDS = -2438.38480299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.75400530 eV
energy without entropy = -388.75205443 energy(sigma->0) = -388.75335501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10357
total energy-change (2. order) :-0.2632675E+01 (-0.7435121E-01)
number of electron 674.0000015 magnetization 43.9945454
augmentation part 200.2015911 magnetization 29.5808315
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.556712 electrons x Angstroem
Tr[quadrupol] -14398.081021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009067 eV
added-field ion interaction 15.072324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67718E+00 rms(broyden)= 0.67717E+00
rms(prec ) = 0.75055E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6970
2.0211 2.0211 0.9715 0.6750 0.6750 0.6935 0.4040 0.4040 0.1249 0.3685
0.2555 0.2555 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.71543891
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399915.57595439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.75232730
PAW double counting = 62461.47059334 -60840.73198713
entropy T*S EENTRO = -0.00429926
eigenvalues EBANDS = -2455.76524581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.38668079 eV
energy without entropy = -391.38238153 energy(sigma->0) = -391.38524770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10663
total energy-change (2. order) :-0.2781953E+01 (-0.5473989E-01)
number of electron 674.0000015 magnetization 41.9434743
augmentation part 200.3121293 magnetization 28.2498954
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.680857 electrons x Angstroem
Tr[quadrupol] -14397.339202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013562 eV
added-field ion interaction 32.653296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66971E+00 rms(broyden)= 0.66970E+00
rms(prec ) = 0.74953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7043
2.1445 2.1445 0.7184 0.7184 0.8242 0.8242 0.5928 0.3982 0.3982 0.1249
0.2859 0.2694 0.2238 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.29191660
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399877.20383622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.62308036
PAW double counting = 62434.27908036 -60814.05805860
entropy T*S EENTRO = -0.00861768
eigenvalues EBANDS = -2511.84464465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.16863358 eV
energy without entropy = -394.16001589 energy(sigma->0) = -394.16576101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11147
total energy-change (2. order) :-0.2491478E+01 (-0.5696067E-01)
number of electron 674.0000015 magnetization 39.0961840
augmentation part 200.4287058 magnetization 26.3256672
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.789322 electrons x Angstroem
Tr[quadrupol] -14396.215629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018227 eV
added-field ion interaction 40.210177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63441E+00 rms(broyden)= 0.63440E+00
rms(prec ) = 0.69599E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
2.2240 2.2240 1.0076 1.0076 0.7282 0.7282 0.5049 0.5049 0.3820 0.3820
0.1249 0.2642 0.2444 0.2127 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.84413200
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399839.79856899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.84857422
PAW double counting = 62352.23070645 -60731.89113518
entropy T*S EENTRO = -0.01691922
eigenvalues EBANDS = -2557.62934723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.66011171 eV
energy without entropy = -396.64319249 energy(sigma->0) = -396.65447197
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11681
total energy-change (2. order) :-0.2853164E+01 (-0.8485615E-01)
number of electron 674.0000015 magnetization 35.7479739
augmentation part 200.4871638 magnetization 24.1925455
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.908499 electrons x Angstroem
Tr[quadrupol] -14395.241866
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024146 eV
added-field ion interaction 48.992012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63477E+00 rms(broyden)= 0.63476E+00
rms(prec ) = 0.68953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7509
2.3120 2.3120 1.3006 1.3006 0.6876 0.6876 0.6367 0.6367 0.3842 0.3842
0.1249 0.3448 0.2543 0.2543 0.1916 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.62004766
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399806.84208595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.96003684
PAW double counting = 62264.31841860 -60643.71148483
entropy T*S EENTRO = -0.01717109
eigenvalues EBANDS = -2600.59348323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.51327575 eV
energy without entropy = -399.49610466 energy(sigma->0) = -399.50755205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11818
total energy-change (2. order) :-0.2983610E+01 (-0.8809624E-01)
number of electron 674.0000015 magnetization 30.4888326
augmentation part 200.4061506 magnetization 20.0728221
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.964283 electrons x Angstroem
Tr[quadrupol] -14394.333658
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027202 eV
added-field ion interaction 46.246112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65916E+00 rms(broyden)= 0.65915E+00
rms(prec ) = 0.74318E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
3.7698 2.2861 1.4835 1.4835 0.6972 0.6972 0.6708 0.6708 0.5344 0.3860
0.3860 0.1249 0.3054 0.2601 0.2448 0.1913 0.2032
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.87109116
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399792.48296879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.85579046
PAW double counting = 62215.61678468 -60594.83728856
entropy T*S EENTRO = -0.01571223
eigenvalues EBANDS = -2613.25702873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.49688577 eV
energy without entropy = -402.48117353 energy(sigma->0) = -402.49164836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12841
total energy-change (2. order) :-0.4152949E+01 (-0.1710422E+00)
number of electron 674.0000015 magnetization 25.1835824
augmentation part 200.2236195 magnetization 17.0641756
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.925380 electrons x Angstroem
Tr[quadrupol] -14394.309438
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025052 eV
added-field ion interaction 41.619414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76340E+00 rms(broyden)= 0.76339E+00
rms(prec ) = 0.87688E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8968
4.9602 2.4165 1.5323 1.5323 0.7082 0.7082 0.6779 0.6779 0.5977 0.3832
0.3832 0.1249 0.3267 0.2587 0.2419 0.2246 0.1910 0.1977
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.24654414
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399792.38135296
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.86095970
PAW double counting = 62121.54907271 -60500.29471199
entropy T*S EENTRO = -0.02974670
eigenvalues EBANDS = -2610.35304640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.64983525 eV
energy without entropy = -406.62008855 energy(sigma->0) = -406.63991969
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12615
total energy-change (2. order) :-0.2829018E+01 (-0.1331986E+00)
number of electron 674.0000015 magnetization 23.9380278
augmentation part 200.0966452 magnetization 18.2380810
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.861773 electrons x Angstroem
Tr[quadrupol] -14396.913406
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021726 eV
added-field ion interaction 72.184229 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67414E+00 rms(broyden)= 0.67413E+00
rms(prec ) = 0.73565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8555
5.0153 2.4282 1.5382 1.5382 0.7088 0.7088 0.6803 0.6803 0.5920 0.3832
0.3832 0.1249 0.3268 0.2590 0.2413 0.2210 0.1907 0.1961 0.0388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.81468460
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399802.67450389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.64044670
PAW double counting = 61994.84931621 -60372.89213010
entropy T*S EENTRO = -0.02625706
eigenvalues EBANDS = -2631.94285615
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47885345 eV
energy without entropy = -409.45259639 energy(sigma->0) = -409.47010110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10596
total energy-change (2. order) :-0.7643337E+00 (-0.9276784E-02)
number of electron 674.0000015 magnetization 24.7099122
augmentation part 200.0616810 magnetization 19.5970778
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.804401 electrons x Angstroem
Tr[quadrupol] -14396.077178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018930 eV
added-field ion interaction 45.778376 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64220E+00 rms(broyden)= 0.64220E+00
rms(prec ) = 0.69857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8371
4.9962 2.4048 1.5209 1.5209 0.7086 0.7086 0.6771 0.6771 0.6114 0.3716
0.3827 0.3827 0.3370 0.1249 0.2590 0.2468 0.2468 0.1986 0.1906 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.41162791
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399807.88754459
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.99271565
PAW double counting = 61966.42354626 -60344.29654946
entropy T*S EENTRO = -0.02238095
eigenvalues EBANDS = -2600.61704819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.24318711 eV
energy without entropy = -410.22080616 energy(sigma->0) = -410.23572680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) : 0.4275169E+00 (-0.2380169E-02)
number of electron 674.0000015 magnetization 25.4390223
augmentation part 200.0803112 magnetization 19.9216265
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.857193 electrons x Angstroem
Tr[quadrupol] -14397.057350
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021496 eV
added-field ion interaction 74.358119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63794E+00 rms(broyden)= 0.63794E+00
rms(prec ) = 0.69089E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8405
4.9191 2.3943 1.5072 1.5072 1.0651 0.7101 0.7101 0.6807 0.6807 0.5924
0.3806 0.3806 0.1249 0.3329 0.2962 0.2962 0.2601 0.2414 0.2041 0.1913
0.1751
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.98880471
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399802.93586836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.35350982
PAW double counting = 61978.80824247 -60356.74853414
entropy T*S EENTRO = -0.02623582
eigenvalues EBANDS = -2634.00803510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81567018 eV
energy without entropy = -409.78943436 energy(sigma->0) = -409.80692491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10334
total energy-change (2. order) : 0.2847600E+00 (-0.1484757E-02)
number of electron 674.0000015 magnetization 27.9392945
augmentation part 200.0948191 magnetization 22.0113136
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.902432 electrons x Angstroem
Tr[quadrupol] -14397.583270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023825 eV
added-field ion interaction 91.744949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62515E+00 rms(broyden)= 0.62515E+00
rms(prec ) = 0.67571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8943
4.8147 2.6162 2.3425 1.4906 1.4906 0.7148 0.7148 0.7002 0.7002 0.5137
0.5137 0.5167 0.3862 0.3862 0.1249 0.3232 0.2566 0.2566 0.2454 0.2022
0.1912 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1445.37330631
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399797.96281358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.60344539
PAW double counting = 61984.93116565 -60362.87355767
entropy T*S EENTRO = -0.02920454
eigenvalues EBANDS = -2656.32569802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.53091022 eV
energy without entropy = -409.50170568 energy(sigma->0) = -409.52117538
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12404
total energy-change (2. order) : 0.6596192E+00 (-0.8542748E-02)
number of electron 674.0000015 magnetization 32.2697240
augmentation part 200.1260956 magnetization 24.9677664
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.920788 electrons x Angstroem
Tr[quadrupol] -14395.263921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024804 eV
added-field ion interaction 66.138314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70641E+00 rms(broyden)= 0.70640E+00
rms(prec ) = 0.80503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9702
4.9306 4.5660 2.3552 1.4719 1.4719 0.7193 0.7193 0.6934 0.6934 0.6787
0.6787 0.5535 0.3841 0.3841 0.1249 0.3260 0.2654 0.2654 0.2442 0.2215
0.2030 0.1912 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.76569221
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399784.00780878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.33817474
PAW double counting = 62018.45079770 -60396.53126858
entropy T*S EENTRO = -0.03003154
eigenvalues EBANDS = -2644.60929307
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87129106 eV
energy without entropy = -408.84125952 energy(sigma->0) = -408.86128054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14115
total energy-change (2. order) : 0.1091163E+01 (-0.1648793E-01)
number of electron 674.0000015 magnetization 36.7233319
augmentation part 200.1463574 magnetization 27.2264773
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.001077 electrons x Angstroem
Tr[quadrupol] -14393.268692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029318 eV
added-field ion interaction 56.971193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71892E+00 rms(broyden)= 0.71891E+00
rms(prec ) = 0.81618E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0271
6.3797 4.9894 2.4331 1.4488 1.4488 0.7976 0.7976 0.7122 0.7122 0.6538
0.6538 0.5937 0.3831 0.3831 0.1249 0.3349 0.3078 0.2638 0.2459 0.2459
0.2030 0.1912 0.1732 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.59405721
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399770.15968155
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.71791022
PAW double counting = 62064.22052333 -60442.38626477
entropy T*S EENTRO = -0.01182291
eigenvalues EBANDS = -2649.50729624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.78012846 eV
energy without entropy = -407.76830555 energy(sigma->0) = -407.77618749
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14189
total energy-change (2. order) : 0.5510487E+00 (-0.1634356E-01)
number of electron 674.0000015 magnetization 26.9307974
augmentation part 200.1209824 magnetization 16.5189373
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.096194 electrons x Angstroem
Tr[quadrupol] -14392.243046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035154 eV
added-field ion interaction 55.843068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73937E+00 rms(broyden)= 0.73936E+00
rms(prec ) = 0.76248E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9296
6.2157 2.3140 1.8776 1.8776 1.4368 1.4368 0.7118 0.7118 0.8409 0.8409
0.7093 0.5975 0.5975 0.3832 0.3832 0.1249 0.3575 0.3145 0.2597 0.2527
0.2463 0.2026 0.1911 0.1828 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.46009624
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399760.87356199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.64730392
PAW double counting = 62074.21111250 -60452.15758199
entropy T*S EENTRO = 0.00055240
eigenvalues EBANDS = -2658.26944705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.22907972 eV
energy without entropy = -407.22963212 energy(sigma->0) = -407.22926385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15448
total energy-change (2. order) :-0.3828499E+01 (-0.6611596E-01)
number of electron 674.0000015 magnetization 17.7898761
augmentation part 200.0361203 magnetization 10.4978592
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.818920 electrons x Angstroem
Tr[quadrupol] -14395.456195
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019619 eV
added-field ion interaction 34.387991 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52217E+00 rms(broyden)= 0.52215E+00
rms(prec ) = 0.53111E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0787
9.1144 2.4591 2.4591 2.2621 1.4242 1.4242 1.0390 1.0390 0.7091 0.7091
0.6436 0.6436 0.5363 0.5363 0.3836 0.3836 0.1249 0.3349 0.3091 0.2586
0.2586 0.2441 0.2025 0.1912 0.1830 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.02055349
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399815.55017323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53413511
PAW double counting = 62000.64455022 -60378.42813591
entropy T*S EENTRO = -0.02926522
eigenvalues EBANDS = -2582.00168938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.05757866 eV
energy without entropy = -411.02831345 energy(sigma->0) = -411.04782359
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15977
total energy-change (2. order) :-0.2522448E+01 (-0.7162850E-01)
number of electron 674.0000015 magnetization 10.0818233
augmentation part 199.9552497 magnetization 6.7626983
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.554611 electrons x Angstroem
Tr[quadrupol] -14400.379025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008999 eV
added-field ion interaction 41.491335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64417E+00 rms(broyden)= 0.64414E+00
rms(prec ) = 0.68589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1370
11.0978 2.6335 2.6335 2.2121 1.4552 1.4552 1.0742 1.0742 0.7091 0.7091
0.6572 0.6572 0.5118 0.5118 0.3837 0.3837 0.1249 0.3262 0.3262 0.2635
0.2635 0.2434 0.2434 0.2025 0.1912 0.1724 0.1820
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.13451819
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399869.04654281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22374775
PAW double counting = 61921.86770655 -60299.45358748
entropy T*S EENTRO = -0.00789571
eigenvalues EBANDS = -2536.05041940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.58002665 eV
energy without entropy = -413.57213094 energy(sigma->0) = -413.57739474
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14998
total energy-change (2. order) :-0.8439082E+00 (-0.3083037E-01)
number of electron 674.0000015 magnetization 4.1940824
augmentation part 199.9450215 magnetization 2.5919032
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.306985 electrons x Angstroem
Tr[quadrupol] -14402.947319
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002757 eV
added-field ion interaction 26.629736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44850E+00 rms(broyden)= 0.44849E+00
rms(prec ) = 0.47980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1681
12.8530 2.6152 2.6152 2.1697 1.4835 1.4835 1.0824 1.0824 0.7090 0.7090
0.6473 0.6473 0.5086 0.5086 0.3839 0.3839 0.1249 0.3390 0.3390 0.2885
0.2672 0.2429 0.2429 0.2302 0.2024 0.1912 0.1725 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.27916127
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399903.87786879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.33347825
PAW double counting = 61881.23074608 -60258.93543417
entropy T*S EENTRO = 0.01366292
eigenvalues EBANDS = -2486.22012667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.42393486 eV
energy without entropy = -414.43759778 energy(sigma->0) = -414.42848916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13976
total energy-change (2. order) :-0.6653628E+00 (-0.1785583E-01)
number of electron 674.0000015 magnetization 2.2236459
augmentation part 199.9630829 magnetization 1.5410109
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.060346 electrons x Angstroem
Tr[quadrupol] -14404.398592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000107 eV
added-field ion interaction 2.894140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33548E+00 rms(broyden)= 0.33547E+00
rms(prec ) = 0.34707E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1583
13.4422 2.5766 2.5766 2.1379 1.5002 1.5002 1.0780 1.0780 0.7089 0.7089
0.6349 0.6349 0.5446 0.5446 0.3843 0.3843 0.3447 0.3447 0.1249 0.3465
0.3095 0.2593 0.2593 0.2432 0.2025 0.1911 0.1847 0.1720 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.54621522
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399928.10939343
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62388229
PAW double counting = 61857.61482878 -60235.51621712
entropy T*S EENTRO = 0.00917522
eigenvalues EBANDS = -2438.01023492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08929771 eV
energy without entropy = -415.09847292 energy(sigma->0) = -415.09235611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.4860410E-01 (-0.3213480E-02)
number of electron 674.0000015 magnetization 3.3445459
augmentation part 199.9735490 magnetization 3.1433916
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.037909 electrons x Angstroem
Tr[quadrupol] -14405.302947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000042 eV
added-field ion interaction -1.026330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32664E+00 rms(broyden)= 0.32664E+00
rms(prec ) = 0.34038E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1762
13.7177 2.7230 2.7230 1.9461 1.5977 1.5977 0.9758 0.9758 0.8800 0.8800
0.7114 0.7114 0.6061 0.6061 0.5504 0.5504 0.3835 0.3835 0.1249 0.3334
0.3334 0.2950 0.2580 0.2580 0.2445 0.2025 0.1912 0.1827 0.1722 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.62581005
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399937.27960350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.55960871
PAW double counting = 61866.44365711 -60244.54992847
entropy T*S EENTRO = 0.00714007
eigenvalues EBANDS = -2424.69703202
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.13790181 eV
energy without entropy = -415.14504187 energy(sigma->0) = -415.14028183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.3785770E+00 (-0.3341683E-02)
number of electron 674.0000015 magnetization 3.4853232
augmentation part 199.9896587 magnetization 3.1474774
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.025690 electrons x Angstroem
Tr[quadrupol] -14405.174828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction -0.465573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27155E+00 rms(broyden)= 0.27155E+00
rms(prec ) = 0.30788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
16.7483 2.6979 2.6979 2.0539 2.0539 1.4160 1.2375 1.2375 0.8849 0.8849
0.7097 0.7097 0.6210 0.6210 0.5312 0.4773 0.4773 0.3833 0.3833 0.3650
0.1249 0.3094 0.2754 0.2579 0.2579 0.2440 0.2025 0.1912 0.1826 0.1724
0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.18658962
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399930.54889464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.09033074
PAW double counting = 61931.35364577 -60309.98536223
entropy T*S EENTRO = 0.00703144
eigenvalues EBANDS = -2431.37226572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.51647876 eV
energy without entropy = -415.52351020 energy(sigma->0) = -415.51882258
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12214
total energy-change (2. order) :-0.4842821E+00 (-0.5876312E-02)
number of electron 674.0000015 magnetization 1.6094236
augmentation part 200.0321007 magnetization 1.2671433
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.016837 electrons x Angstroem
Tr[quadrupol] -14405.387535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.907983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24914E+00 rms(broyden)= 0.24914E+00
rms(prec ) = 0.30328E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3285
19.2156 2.4823 2.4823 2.2252 2.2252 1.4102 1.2984 1.2984 0.8553 0.8553
0.7087 0.7087 0.6685 0.6685 0.6146 0.4743 0.4743 0.3832 0.3832 0.3881
0.1249 0.3279 0.3083 0.2590 0.2590 0.2443 0.2529 0.2025 0.1912 0.1826
0.1723 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.74419062
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399922.17982557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42136331
PAW double counting = 61979.75656293 -60358.96226091
entropy T*S EENTRO = 0.00359437
eigenvalues EBANDS = -2438.53683188
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.00076088 eV
energy without entropy = -416.00435525 energy(sigma->0) = -416.00195900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11250
total energy-change (2. order) :-0.6196713E-01 (-0.2807496E-02)
number of electron 674.0000015 magnetization 0.9054172
augmentation part 200.0565228 magnetization 0.9256315
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.107140 electrons x Angstroem
Tr[quadrupol] -14405.965119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000336 eV
added-field ion interaction -3.540008 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18364E+00 rms(broyden)= 0.18363E+00
rms(prec ) = 0.20895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3606
20.7896 2.3921 2.3921 2.3139 2.3139 1.5300 1.3156 1.3156 0.9225 0.9225
0.7093 0.7093 0.7211 0.7211 0.6109 0.5143 0.4766 0.4766 0.3833 0.3833
0.1249 0.3469 0.3170 0.2889 0.2580 0.2580 0.2445 0.2324 0.2025 0.1912
0.1826 0.1723 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.11183835
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399921.94521854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21369525
PAW double counting = 61963.66208696 -60342.97347569
entropy T*S EENTRO = 0.00483375
eigenvalues EBANDS = -2435.88893434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.06272801 eV
energy without entropy = -416.06756176 energy(sigma->0) = -416.06433926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10560
total energy-change (2. order) :-0.1656640E+00 (-0.1077859E-02)
number of electron 674.0000015 magnetization 0.8401596
augmentation part 200.0663949 magnetization 0.9605417
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.127345 electrons x Angstroem
Tr[quadrupol] -14406.035485
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction -2.687809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16907E+00 rms(broyden)= 0.16907E+00
rms(prec ) = 0.18614E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
21.4950 2.3811 2.3811 2.3431 2.3431 1.6578 1.3234 1.3234 1.0028 1.0028
0.7098 0.7098 0.7156 0.7156 0.5751 0.5751 0.4905 0.4905 0.3833 0.3833
0.1249 0.3435 0.3435 0.3017 0.2580 0.2580 0.2509 0.2434 0.2025 0.1912
0.1723 0.1669 0.1829 0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96389826
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399918.17382494
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98098500
PAW double counting = 61953.25850047 -60332.55501995
entropy T*S EENTRO = 0.00449958
eigenvalues EBANDS = -2440.45987668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22839201 eV
energy without entropy = -416.23289159 energy(sigma->0) = -416.22989187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10410
total energy-change (2. order) :-0.1522099E+00 (-0.5850172E-03)
number of electron 674.0000015 magnetization 1.0400712
augmentation part 200.0690857 magnetization 1.1345433
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.106106 electrons x Angstroem
Tr[quadrupol] -14405.750339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000329 eV
added-field ion interaction -5.088725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13365E+00 rms(broyden)= 0.13365E+00
rms(prec ) = 0.14776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
21.7071 2.3917 2.3917 2.3320 2.3320 1.7354 1.3417 1.3417 1.0571 1.0571
0.7101 0.7101 0.7371 0.7371 0.5842 0.5842 0.5753 0.4936 0.4936 0.3833
0.3833 0.3553 0.1249 0.3134 0.2972 0.2581 0.2581 0.2438 0.2461 0.2025
0.1912 0.1826 0.1723 0.1683 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.56312727
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399911.39516437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.77735160
PAW double counting = 61951.71622260 -60331.00244789
entropy T*S EENTRO = 0.00412062
eigenvalues EBANDS = -2444.79625796
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.38060187 eV
energy without entropy = -416.38472249 energy(sigma->0) = -416.38197541
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10554
total energy-change (2. order) :-0.1552834E+00 (-0.4652145E-03)
number of electron 674.0000015 magnetization 1.0718053
augmentation part 200.0781898 magnetization 1.1084275
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.073170 electrons x Angstroem
Tr[quadrupol] -14405.359246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000157 eV
added-field ion interaction -4.600707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12193E+00 rms(broyden)= 0.12193E+00
rms(prec ) = 0.13926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3481
21.9052 2.3954 2.3954 2.3689 2.3689 1.9643 1.3304 1.3304 1.0972 1.0972
0.8513 0.8513 0.7096 0.7096 0.6545 0.6545 0.6068 0.4887 0.4887 0.3833
0.3833 0.1249 0.3616 0.3214 0.3121 0.2922 0.2580 0.2580 0.2452 0.2417
0.2025 0.1912 0.1826 0.1723 0.1674 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.05131878
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399900.82745756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56735761
PAW double counting = 61955.54207073 -60334.86210318
entropy T*S EENTRO = 0.00347760
eigenvalues EBANDS = -2455.76299549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53588527 eV
energy without entropy = -416.53936286 energy(sigma->0) = -416.53704447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11622
total energy-change (2. order) :-0.1388978E+00 (-0.9388370E-03)
number of electron 674.0000015 magnetization 1.1655324
augmentation part 200.1012778 magnetization 1.1656777
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.035727 electrons x Angstroem
Tr[quadrupol] -14404.653619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.352984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97780E-01 rms(broyden)= 0.97779E-01
rms(prec ) = 0.11250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
21.9635 2.4020 2.4020 2.5229 2.5229 2.0987 1.3932 1.3932 1.0847 1.0847
0.9370 0.9370 0.7092 0.7092 0.6672 0.6672 0.5874 0.4933 0.4933 0.4979
0.3833 0.3833 0.1249 0.3511 0.3340 0.3047 0.2786 0.2582 0.2582 0.2447
0.2416 0.2025 0.1912 0.1826 0.1723 0.1674 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29916065
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399878.59790772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.31450748
PAW double counting = 61958.43905735 -60337.82297205
entropy T*S EENTRO = 0.00300483
eigenvalues EBANDS = -2480.06207983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67478303 eV
energy without entropy = -416.67778787 energy(sigma->0) = -416.67578465
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11287
total energy-change (2. order) :-0.1159470E+00 (-0.6459673E-03)
number of electron 674.0000015 magnetization 1.5500217
augmentation part 200.1211080 magnetization 1.4995098
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.004739 electrons x Angstroem
Tr[quadrupol] -14403.915567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.312097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74741E-01 rms(broyden)= 0.74740E-01
rms(prec ) = 0.85184E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3500
21.8720 2.7771 2.7771 2.4033 2.4033 2.2436 1.4773 1.4773 1.0773 1.0773
1.0290 1.0290 0.7094 0.7094 0.6819 0.6819 0.6282 0.6282 0.5046 0.5046
0.3833 0.3833 0.3977 0.1249 0.3541 0.3111 0.2989 0.2714 0.2583 0.2583
0.2446 0.2403 0.2025 0.1912 0.1826 0.1723 0.1674 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.96427818
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399857.37548682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10898807
PAW double counting = 61963.19165088 -60342.63085428
entropy T*S EENTRO = 0.00279658
eigenvalues EBANDS = -2503.80454889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79073004 eV
energy without entropy = -416.79352662 energy(sigma->0) = -416.79166223
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12692
total energy-change (2. order) :-0.1853247E+00 (-0.1606617E-02)
number of electron 674.0000015 magnetization 1.4582639
augmentation part 200.1506024 magnetization 1.2614752
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.097449 electrons x Angstroem
Tr[quadrupol] -14402.286891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000278 eV
added-field ion interaction 5.255052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50442E-01 rms(broyden)= 0.50439E-01
rms(prec ) = 0.52429E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3554
21.9634 3.6100 2.4099 2.4099 2.5554 1.8787 1.7105 1.7105 1.1984 1.1984
0.9766 0.9766 0.7094 0.7094 0.6822 0.6822 0.7016 0.7016 0.5352 0.4959
0.4959 0.3833 0.3833 0.1249 0.3499 0.3380 0.3229 0.2992 0.2668 0.2582
0.2582 0.2446 0.2406 0.2025 0.1912 0.1826 0.1723 0.1674 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.90695600
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399817.08854818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79669607
PAW double counting = 61974.10113399 -60353.61796985
entropy T*S EENTRO = 0.00261669
eigenvalues EBANDS = -2548.82938572
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97605476 eV
energy without entropy = -416.97867145 energy(sigma->0) = -416.97692699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11535
total energy-change (2. order) :-0.9272863E-01 (-0.5968134E-03)
number of electron 674.0000015 magnetization 0.9971246
augmentation part 200.1671887 magnetization 0.7731996
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.158391 electrons x Angstroem
Tr[quadrupol] -14401.240704
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000734 eV
added-field ion interaction 7.123698 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44985E-01 rms(broyden)= 0.44983E-01
rms(prec ) = 0.46533E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
22.1567 4.8754 2.4190 2.4190 2.6222 2.1679 2.1679 1.3245 1.2544 1.2544
0.9695 0.9695 0.7094 0.7094 0.7743 0.7743 0.6805 0.6805 0.5848 0.4987
0.4987 0.3833 0.3833 0.1249 0.3739 0.3627 0.3173 0.3050 0.2882 0.2584
0.2584 0.2599 0.2447 0.2403 0.2025 0.1912 0.1826 0.1723 0.1674 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.77514613
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399793.23161021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64372115
PAW double counting = 61977.62364074 -60357.17138734
entropy T*S EENTRO = 0.00265481
eigenvalues EBANDS = -2574.46339491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06878339 eV
energy without entropy = -417.07143820 energy(sigma->0) = -417.06966833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11850
total energy-change (2. order) :-0.2602178E-01 (-0.7893378E-03)
number of electron 674.0000015 magnetization 0.6905981
augmentation part 200.1881045 magnetization 0.5100565
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.227652 electrons x Angstroem
Tr[quadrupol] -14399.924943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001516 eV
added-field ion interaction 8.201093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37607E-01 rms(broyden)= 0.37605E-01
rms(prec ) = 0.39384E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
22.2683 6.2455 2.4200 2.4200 2.6498 2.3568 2.3568 1.3031 1.3031 1.0505
1.0505 0.9373 0.9373 0.7094 0.7094 0.8145 0.6871 0.6871 0.6117 0.6117
0.4979 0.4979 0.3833 0.3833 0.1249 0.3695 0.3480 0.3203 0.3001 0.2747
0.2580 0.2580 0.2490 0.2445 0.2402 0.2025 0.1912 0.1826 0.1723 0.1674
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.85175895
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399765.06241128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55559288
PAW double counting = 61982.09875203 -60361.70403138
entropy T*S EENTRO = 0.00274694
eigenvalues EBANDS = -2603.58965956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09480517 eV
energy without entropy = -417.09755211 energy(sigma->0) = -417.09572082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.4163597E-01 (-0.4729551E-03)
number of electron 674.0000015 magnetization 0.3755890
augmentation part 200.1956804 magnetization 0.2393152
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.263554 electrons x Angstroem
Tr[quadrupol] -14398.963561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002032 eV
added-field ion interaction 6.349062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39233E-01 rms(broyden)= 0.39232E-01
rms(prec ) = 0.42052E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4298
22.4619 7.2214 2.4206 2.4206 2.5390 2.4897 2.4897 1.3455 1.3455 1.1431
1.1431 0.9379 0.9379 0.7094 0.7094 0.7625 0.6793 0.6793 0.6879 0.6879
0.4961 0.4961 0.3833 0.3833 0.4312 0.1249 0.3568 0.3568 0.3136 0.2977
0.2737 0.2582 0.2582 0.2447 0.2447 0.2403 0.2025 0.1912 0.1826 0.1723
0.1674 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.99921197
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399747.74017428
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48436052
PAW double counting = 61989.27528379 -60368.94059135
entropy T*S EENTRO = 0.00229389
eigenvalues EBANDS = -2618.96927194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13644114 eV
energy without entropy = -417.13873503 energy(sigma->0) = -417.13720577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11317
total energy-change (2. order) :-0.6164925E-01 (-0.3904600E-03)
number of electron 674.0000015 magnetization 0.0478817
augmentation part 200.1935438 magnetization -0.0193915
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.269609 electrons x Angstroem
Tr[quadrupol] -14399.083399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002127 eV
added-field ion interaction 18.561062 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32588E-01 rms(broyden)= 0.32588E-01
rms(prec ) = 0.36394E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
22.8139 7.9116 2.4204 2.4204 2.5452 2.5452 2.3775 1.3370 1.3370 1.2480
1.2480 0.9545 0.9545 0.7094 0.7094 0.8724 0.8724 0.6668 0.6668 0.6299
0.6299 0.4989 0.4989 0.3833 0.3833 0.1249 0.3794 0.3595 0.3182 0.3182
0.3000 0.2718 0.2582 0.2582 0.2442 0.2439 0.2401 0.2025 0.1912 0.1826
0.1723 0.1674 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.21111720
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399738.88590166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42003486
PAW double counting = 61993.16287375 -60372.83846662
entropy T*S EENTRO = 0.00218437
eigenvalues EBANDS = -2640.02237855
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19809039 eV
energy without entropy = -417.20027477 energy(sigma->0) = -417.19881852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11060
total energy-change (2. order) :-0.5603548E-01 (-0.2306721E-03)
number of electron 674.0000015 magnetization -0.1529864
augmentation part 200.1870427 magnetization -0.1440714
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.260547 electrons x Angstroem
Tr[quadrupol] -14399.222465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001986 eV
added-field ion interaction 23.378809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23567E-01 rms(broyden)= 0.23566E-01
rms(prec ) = 0.25298E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4571
22.9571 8.5595 2.4189 2.4189 2.5727 2.5727 1.9450 1.9450 1.6887 1.2849
1.2849 0.9530 0.9530 0.9526 0.9526 0.7094 0.7094 0.6726 0.6726 0.6269
0.6269 0.4996 0.4996 0.5002 0.3833 0.3833 0.1249 0.3606 0.3581 0.3210
0.3098 0.2959 0.2715 0.2582 0.2582 0.2441 0.2434 0.2401 0.2025 0.1912
0.1826 0.1723 0.1674 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.02900487
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399737.19886985
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37263907
PAW double counting = 61993.08179893 -60372.73591784
entropy T*S EENTRO = 0.00216281
eigenvalues EBANDS = -2646.55739011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25412588 eV
energy without entropy = -417.25628869 energy(sigma->0) = -417.25484681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11266
total energy-change (2. order) :-0.5119353E-01 (-0.1866383E-03)
number of electron 674.0000015 magnetization -0.1333763
augmentation part 200.1809409 magnetization -0.0767765
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.265421 electrons x Angstroem
Tr[quadrupol] -14398.726842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002061 eV
added-field ion interaction 15.105085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23825E-01 rms(broyden)= 0.23824E-01
rms(prec ) = 0.28773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4658
23.0035 7.3727 2.3674 2.3674 2.6283 2.1622 2.1622 1.9798 1.2207 1.2207
0.8940 0.8940 0.6932 0.6932 0.7095 0.7095 0.6060 0.6060 0.5356 0.5356
0.4886 0.3802 0.3802 0.1383 0.3583 0.1651 0.1721 0.1674 0.1843 0.1959
0.2060 0.3040 0.3040 0.3027 0.2630 0.2630 0.2709 0.2402 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.75520639
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399736.50792238
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32844238
PAW double counting = 61992.96332734 -60372.60080313
entropy T*S EENTRO = 0.00208846
eigenvalues EBANDS = -2638.99810472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30531941 eV
energy without entropy = -417.30740787 energy(sigma->0) = -417.30601556
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11173
total energy-change (2. order) :-0.1176646E-01 (-0.1339602E-03)
number of electron 674.0000015 magnetization 0.0055291
augmentation part 200.1696638 magnetization 0.0645635
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.240621 electrons x Angstroem
Tr[quadrupol] -14398.695853
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001694 eV
added-field ion interaction 10.104122 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14195E-01 rms(broyden)= 0.14193E-01
rms(prec ) = 0.15336E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4800
22.8300 8.6310 2.3794 2.3794 2.7576 2.3192 2.3192 1.5552 1.3197 1.3197
0.8805 0.8805 0.7411 0.7411 0.8206 0.8206 0.5328 0.5328 0.5909 0.5909
0.5391 0.4455 0.1391 0.3753 0.3702 0.3509 0.1651 0.1674 0.1723 0.1842
0.1958 0.2060 0.3095 0.3004 0.2945 0.2630 0.2630 0.2703 0.2403 0.2437
0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.75461021
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399743.11104867
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35061523
PAW double counting = 61985.21508200 -60364.77196554
entropy T*S EENTRO = 0.00232293
eigenvalues EBANDS = -2627.50914827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31708587 eV
energy without entropy = -417.31940880 energy(sigma->0) = -417.31786018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.3493932E-01 (-0.9180991E-04)
number of electron 674.0000015 magnetization 0.0012115
augmentation part 200.1651674 magnetization 0.0245118
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.233325 electrons x Angstroem
Tr[quadrupol] -14398.521713
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001593 eV
added-field ion interaction 8.405461 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12553E-01 rms(broyden)= 0.12552E-01
rms(prec ) = 0.16590E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4842
22.9075 9.4834 2.8252 2.3717 2.3717 2.3462 2.3462 1.4386 1.4386 1.3297
1.1494 0.8727 0.8727 0.7429 0.7429 0.6771 0.6771 0.5207 0.5207 0.5503
0.5503 0.4959 0.3862 0.3862 0.3601 0.1397 0.3140 0.3140 0.1651 0.1674
0.1722 0.1844 0.1956 0.2059 0.3006 0.2893 0.2713 0.2625 0.2625 0.2405
0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.05604983
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399742.30811188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32153600
PAW double counting = 61985.66405862 -60365.21017632
entropy T*S EENTRO = 0.00219687
eigenvalues EBANDS = -2626.63002455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35202518 eV
energy without entropy = -417.35422205 energy(sigma->0) = -417.35275747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10639
total energy-change (2. order) :-0.3348812E-01 (-0.3652933E-04)
number of electron 674.0000015 magnetization -0.0410124
augmentation part 200.1643977 magnetization -0.0271598
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.226714 electrons x Angstroem
Tr[quadrupol] -14398.436071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001504 eV
added-field ion interaction 7.490860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17646E-01 rms(broyden)= 0.17646E-01
rms(prec ) = 0.25435E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4891
23.0432 10.1020 2.8705 2.3744 2.3744 2.3740 2.3740 1.5933 1.4516 1.4516
1.0853 0.8760 0.8760 0.7401 0.7401 0.6001 0.6001 0.6495 0.6495 0.5661
0.5661 0.5614 0.4463 0.3984 0.1351 0.3677 0.3520 0.1651 0.1674 0.1722
0.1843 0.1945 0.2052 0.3248 0.3047 0.2973 0.2608 0.2608 0.2746 0.2708
0.2402 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.14153831
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399741.71476927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28855099
PAW double counting = 61984.63173780 -60364.17356078
entropy T*S EENTRO = 0.00224624
eigenvalues EBANDS = -2626.31370286
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.38551331 eV
energy without entropy = -417.38775954 energy(sigma->0) = -417.38626205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10349
total energy-change (2. order) :-0.2954071E-01 (-0.2193364E-04)
number of electron 674.0000015 magnetization -0.0525895
augmentation part 200.1657708 magnetization -0.0363682
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.223832 electrons x Angstroem
Tr[quadrupol] -14398.805307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001466 eV
added-field ion interaction 15.409587 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15456E-01 rms(broyden)= 0.15456E-01
rms(prec ) = 0.21773E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4946
23.0635 10.6911 2.9374 2.3725 2.3725 2.4510 2.4510 1.5030 1.5030 1.5197
1.2318 0.8782 0.8782 0.7778 0.7778 0.7001 0.7001 0.6373 0.6373 0.6212
0.5497 0.5497 0.5048 0.4357 0.1337 0.3792 0.3729 0.3502 0.1651 0.1675
0.1722 0.1843 0.1945 0.2052 0.3136 0.3036 0.2962 0.2717 0.2625 0.2625
0.2570 0.2403 0.2438 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.06030276
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399741.50113898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25713466
PAW double counting = 61983.32766860 -60362.87128609
entropy T*S EENTRO = 0.00228211
eigenvalues EBANDS = -2634.44246332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41505402 eV
energy without entropy = -417.41733613 energy(sigma->0) = -417.41581472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10561
total energy-change (2. order) :-0.2196248E-01 (-0.2210269E-04)
number of electron 674.0000015 magnetization -0.0494494
augmentation part 200.1663871 magnetization -0.0348865
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.214345 electrons x Angstroem
Tr[quadrupol] -14398.981241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001344 eV
added-field ion interaction 17.954042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12552E-01 rms(broyden)= 0.12551E-01
rms(prec ) = 0.17288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3472
17.1866 8.1637 2.5146 2.5146 2.6949 2.1930 2.1930 1.7939 1.3154 1.0030
1.0030 0.7394 0.7394 0.7383 0.7383 0.7412 0.6951 0.5671 0.5129 0.5129
0.4815 0.1016 0.3929 0.3929 0.3621 0.3204 0.3204 0.1723 0.1652 0.1672
0.1853 0.2020 0.2153 0.2985 0.2932 0.2720 0.2529 0.2502 0.2410 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.60487971
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399742.44054003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23584716
PAW double counting = 61982.50761770 -60362.05637544
entropy T*S EENTRO = 0.00233983
eigenvalues EBANDS = -2636.04323168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43701649 eV
energy without entropy = -417.43935632 energy(sigma->0) = -417.43779644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9259
total energy-change (2. order) :-0.5553965E-03 (-0.6692517E-05)
number of electron 674.0000015 magnetization -0.0667834
augmentation part 200.1652767 magnetization -0.0507786
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.207067 electrons x Angstroem
Tr[quadrupol] -14399.154884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001254 eV
added-field ion interaction 19.197859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76583E-02 rms(broyden)= 0.76580E-02
rms(prec ) = 0.10579E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3483
17.3870 8.2644 2.5139 2.5139 2.7425 2.2727 2.2727 2.1212 1.3649 1.0233
1.0233 0.7346 0.7346 0.7249 0.7249 0.7282 0.7027 0.6190 0.5085 0.5085
0.4917 0.4917 0.0993 0.3885 0.3885 0.3595 0.1722 0.1651 0.1674 0.1846
0.2017 0.2159 0.3117 0.3117 0.2984 0.2882 0.2715 0.2530 0.2495 0.2408
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.84878679
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399744.54445394
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24136124
PAW double counting = 61983.25426104 -60362.80934430
entropy T*S EENTRO = 0.00234704
eigenvalues EBANDS = -2635.18297600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43757189 eV
energy without entropy = -417.43991893 energy(sigma->0) = -417.43835424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9155
total energy-change (2. order) :-0.4225790E-02 (-0.6968529E-05)
number of electron 674.0000015 magnetization -0.0467253
augmentation part 200.1652748 magnetization -0.0288015
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.201775 electrons x Angstroem
Tr[quadrupol] -14398.912306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001191 eV
added-field ion interaction 12.687033 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42333E-02 rms(broyden)= 0.42328E-02
rms(prec ) = 0.46368E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3530
17.3618 8.5006 2.5530 2.5530 2.6545 2.4205 2.4205 2.3395 1.3844 1.0704
1.0704 0.7426 0.7426 0.7759 0.7759 0.7652 0.7652 0.6923 0.5249 0.5249
0.5512 0.4715 0.0918 0.4212 0.4008 0.3647 0.3396 0.1722 0.1651 0.1674
0.1846 0.2016 0.2144 0.3146 0.3012 0.2961 0.2769 0.2716 0.2530 0.2472
0.2408 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.33802381
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399746.07755515
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23948110
PAW double counting = 61982.93659957 -60362.49567326
entropy T*S EENTRO = 0.00232102
eigenvalues EBANDS = -2627.13744102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44179768 eV
energy without entropy = -417.44411870 energy(sigma->0) = -417.44257135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8912
total energy-change (2. order) :-0.2410282E-02 (-0.7359102E-05)
number of electron 674.0000015 magnetization -0.0099456
augmentation part 200.1651077 magnetization 0.0051785
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.193065 electrons x Angstroem
Tr[quadrupol] -14398.849444
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001090 eV
added-field ion interaction 9.259199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30171E-02 rms(broyden)= 0.30168E-02
rms(prec ) = 0.31717E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
17.3750 9.3191 2.4589 2.4589 2.8559 2.8559 2.3193 2.3193 1.4033 1.1804
1.0571 1.0571 0.7740 0.7740 0.7750 0.7750 0.7865 0.6909 0.5530 0.5530
0.5515 0.4967 0.0921 0.4487 0.4068 0.3767 0.3647 0.1722 0.1674 0.1651
0.1848 0.2013 0.3274 0.3176 0.2144 0.3001 0.2946 0.2704 0.2734 0.2528
0.2471 0.2409 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.91029083
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399747.97965507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23927728
PAW double counting = 61982.68121163 -60362.24238950
entropy T*S EENTRO = 0.00235675
eigenvalues EBANDS = -2621.80774613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44420796 eV
energy without entropy = -417.44656471 energy(sigma->0) = -417.44499354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8146
total energy-change (2. order) :-0.1272370E-02 (-0.4354106E-05)
number of electron 674.0000015 magnetization 0.0040803
augmentation part 200.1649007 magnetization 0.0107981
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.188762 electrons x Angstroem
Tr[quadrupol] -14398.804711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001042 eV
added-field ion interaction 7.363261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20862E-02 rms(broyden)= 0.20859E-02
rms(prec ) = 0.22204E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3829
17.5724 10.0347 3.2465 2.4226 2.4226 2.7060 2.3398 2.3398 1.4164 1.4164
1.0740 1.0740 0.8032 0.8032 0.8005 0.8005 0.7915 0.6872 0.5537 0.5537
0.5668 0.5184 0.0889 0.4385 0.4046 0.3881 0.3688 0.3559 0.1720 0.1651
0.1674 0.1846 0.2012 0.2139 0.3190 0.3161 0.2998 0.2945 0.2700 0.2722
0.2527 0.2463 0.2411 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.01440013
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399748.96049304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23978451
PAW double counting = 61982.30852168 -60361.86705838
entropy T*S EENTRO = 0.00234108
eigenvalues EBANDS = -2618.93542256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44548033 eV
energy without entropy = -417.44782141 energy(sigma->0) = -417.44626069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7230
total energy-change (2. order) :-0.7019017E-03 (-0.1942811E-05)
number of electron 674.0000015 magnetization -0.0024683
augmentation part 200.1648748 magnetization -0.0010126
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.187139 electrons x Angstroem
Tr[quadrupol] -14398.760552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001025 eV
added-field ion interaction 6.183257 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11949E-02 rms(broyden)= 0.11945E-02
rms(prec ) = 0.14768E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2895
13.9792 7.9329 3.1525 2.2868 2.2868 2.6280 2.2191 2.0525 1.1341 1.1341
1.0077 1.0077 0.7958 0.7958 0.7408 0.5999 0.5999 0.5920 0.5920 0.5892
0.5118 0.0774 0.4060 0.3658 0.3658 0.1650 0.1671 0.1725 0.1841 0.3439
0.3150 0.3062 0.2935 0.2380 0.2457 0.2457 0.2423 0.2640 0.2727 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.83441415
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399749.30367064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24005763
PAW double counting = 61981.95135975 -60361.50678489
entropy T*S EENTRO = 0.00232173
eigenvalues EBANDS = -2617.41632622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44618223 eV
energy without entropy = -417.44850397 energy(sigma->0) = -417.44695614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7003
total energy-change (2. order) :-0.6519485E-03 (-0.1494030E-05)
number of electron 674.0000015 magnetization -0.0087456
augmentation part 200.1650508 magnetization -0.0070033
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.185407 electrons x Angstroem
Tr[quadrupol] -14399.058728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001006 eV
added-field ion interaction 11.657864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10902E-02 rms(broyden)= 0.10899E-02
rms(prec ) = 0.14057E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3020
13.9900 8.6191 3.2560 2.3112 2.3112 2.6557 2.1845 2.1845 1.1713 1.1713
1.1065 1.1065 0.7914 0.7914 0.7892 0.6474 0.6474 0.6373 0.5733 0.5733
0.5428 0.0770 0.4325 0.3897 0.3685 0.3547 0.1650 0.1671 0.1725 0.1839
0.3272 0.3137 0.2373 0.2415 0.2455 0.2455 0.2986 0.2935 0.2630 0.2705
0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.30904035
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399749.68081814
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24006135
PAW double counting = 61981.89144126 -60361.44659939
entropy T*S EENTRO = 0.00233054
eigenvalues EBANDS = -2622.51473641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44683418 eV
energy without entropy = -417.44916473 energy(sigma->0) = -417.44761103
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6744
total energy-change (2. order) :-0.5692166E-03 (-0.9349411E-06)
number of electron 674.0000015 magnetization -0.0069912
augmentation part 200.1651508 magnetization -0.0046295
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.183812 electrons x Angstroem
Tr[quadrupol] -14399.182647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000988 eV
added-field ion interaction 13.751289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10071E-02 rms(broyden)= 0.10068E-02
rms(prec ) = 0.12242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3115
14.2661 8.6146 3.4117 2.2826 2.2826 2.6667 2.2368 2.2368 1.9538 1.0837
1.0837 1.0416 0.7957 0.7957 0.8723 0.7177 0.6678 0.6678 0.5942 0.5362
0.5362 0.0769 0.4841 0.4109 0.1726 0.1650 0.1671 0.1842 0.3825 0.3685
0.3517 0.3113 0.3132 0.2378 0.2409 0.2449 0.2449 0.2935 0.2829 0.2632
0.2724 0.2724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.40248273
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399749.97709941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24024756
PAW double counting = 61982.02017956 -60361.57634283
entropy T*S EENTRO = 0.00233303
eigenvalues EBANDS = -2624.31165029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44740340 eV
energy without entropy = -417.44973643 energy(sigma->0) = -417.44818108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5199
total energy-change (2. order) :-0.3270815E-03 (-0.6012983E-06)
number of electron 674.0000015 magnetization -0.0027445
augmentation part 200.1652117 magnetization -0.0008704
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.182989 electrons x Angstroem
Tr[quadrupol] -14399.217932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000980 eV
added-field ion interaction 14.235699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63586E-03 rms(broyden)= 0.63536E-03
rms(prec ) = 0.76204E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3087
14.2631 8.7066 3.4814 2.3067 2.3067 2.7220 2.5009 2.1910 2.1129 1.0802
1.0802 1.0154 1.0154 0.8028 0.8028 0.7577 0.6301 0.6301 0.5592 0.5592
0.6024 0.0747 0.5389 0.4360 0.3892 0.1650 0.1669 0.1724 0.1842 0.3691
0.3593 0.3389 0.3171 0.3015 0.2937 0.2645 0.2645 0.2718 0.2690 0.2382
0.2391 0.2475 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.88690139
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399750.17173726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24031810
PAW double counting = 61982.05700503 -60361.61331884
entropy T*S EENTRO = 0.00232862
eigenvalues EBANDS = -2624.60167377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44773048 eV
energy without entropy = -417.45005910 energy(sigma->0) = -417.44850669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4808
total energy-change (2. order) :-0.1555524E-03 (-0.2938976E-06)
number of electron 674.0000015 magnetization -0.0009323
augmentation part 200.1651403 magnetization -0.0001638
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.182607 electrons x Angstroem
Tr[quadrupol] -14399.222414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000976 eV
added-field ion interaction 14.205914 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33585E-03 rms(broyden)= 0.33492E-03
rms(prec ) = 0.41916E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
14.1996 8.7461 3.7483 2.3210 2.3210 2.6041 2.6041 2.3858 2.0200 1.0877
1.0877 1.1146 1.0819 0.8058 0.8058 0.7632 0.6157 0.6157 0.5893 0.5893
0.5998 0.5246 0.5246 0.0742 0.4350 0.3853 0.3694 0.1841 0.1725 0.1671
0.1650 0.3483 0.3192 0.3068 0.2987 0.2933 0.2653 0.2653 0.2378 0.2390
0.2480 0.2453 0.2690 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.85712087
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399750.30904849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24062153
PAW double counting = 61982.09077485 -60361.64685461
entropy T*S EENTRO = 0.00233056
eigenvalues EBANDS = -2624.43527699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44788603 eV
energy without entropy = -417.45021659 energy(sigma->0) = -417.44866288
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3940
total energy-change (2. order) :-0.8560212E-04 (-0.1309349E-06)
number of electron 674.0000015 magnetization -0.0022953
augmentation part 200.1650468 magnetization -0.0019206
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.182331 electrons x Angstroem
Tr[quadrupol] -14399.199281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000973 eV
added-field ion interaction 13.640448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19562E-03 rms(broyden)= 0.19402E-03
rms(prec ) = 0.22170E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
10.5483 5.0927 3.8647 2.5606 2.5606 1.5799 1.5799 1.9191 1.6813 1.1189
1.0331 1.0331 0.7542 0.7542 0.8721 0.8721 0.6510 0.6383 0.6383 0.0655
0.5737 0.4606 0.1649 0.1669 0.1829 0.4042 0.4042 0.3826 0.3618 0.3180
0.3118 0.2311 0.2965 0.2393 0.2456 0.2499 0.2669 0.2703 0.2739 0.2734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.29165720
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399750.44596291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24095215
PAW double counting = 61982.12194199 -60361.67805497
entropy T*S EENTRO = 0.00232745
eigenvalues EBANDS = -2623.73327880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44797163 eV
energy without entropy = -417.45029908 energy(sigma->0) = -417.44874745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3342
total energy-change (2. order) :-0.4833002E-04 (-0.7148512E-07)
number of electron 674.0000015 magnetization -0.0004280
augmentation part 200.1650396 magnetization 0.0002519
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.182039 electrons x Angstroem
Tr[quadrupol] -14399.203161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000969 eV
added-field ion interaction 13.618591 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19178E-03 rms(broyden)= 0.19017E-03
rms(prec ) = 0.21341E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1449
10.5454 5.1007 4.0403 2.6150 2.6150 1.6139 1.6139 1.9053 1.7915 1.2553
1.0163 1.0163 0.7618 0.7618 0.9136 0.8818 0.6849 0.6849 0.5897 0.5749
0.0659 0.4925 0.4077 0.4077 0.3999 0.1830 0.1649 0.1668 0.3618 0.3406
0.3189 0.3113 0.2309 0.2966 0.2392 0.2455 0.2494 0.2604 0.2749 0.2691
0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.26980337
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399750.54774761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24104613
PAW double counting = 61982.10342584 -60361.65967887
entropy T*S EENTRO = 0.00232879
eigenvalues EBANDS = -2623.60964386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44801996 eV
energy without entropy = -417.45034875 energy(sigma->0) = -417.44879623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3525
total energy-change (2. order) :-0.3129063E-04 (-0.6966965E-07)
number of electron 674.0000015 magnetization -0.0013584
augmentation part 200.1650244 magnetization -0.0010480
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.181879 electrons x Angstroem
Tr[quadrupol] -14399.178347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000968 eV
added-field ion interaction 13.063973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14682E-03 rms(broyden)= 0.14471E-03
rms(prec ) = 0.17866E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
10.6759 4.8916 4.2238 2.6845 2.6845 1.7332 1.7332 2.0530 1.9561 1.2585
1.1322 1.0019 1.0019 0.7691 0.7691 0.8862 0.8050 0.6696 0.6023 0.5596
0.5596 0.0659 0.4376 0.4063 0.4063 0.1826 0.1649 0.1668 0.3602 0.3672
0.2198 0.3183 0.3138 0.2968 0.2912 0.2375 0.2503 0.2503 0.2458 0.2664
0.2746 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.71518755
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399750.63247599
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24123010
PAW double counting = 61982.09636539 -60361.65261818
entropy T*S EENTRO = 0.00232869
eigenvalues EBANDS = -2622.97051507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44805125 eV
energy without entropy = -417.45037994 energy(sigma->0) = -417.44882748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3148
total energy-change (2. order) :-0.4866316E-04 (-0.4756307E-07)
number of electron 674.0000015 magnetization 0.0000797
augmentation part 200.1650338 magnetization 0.0005278
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.181765 electrons x Angstroem
Tr[quadrupol] -14399.178904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000967 eV
added-field ion interaction 13.055797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14539E-03 rms(broyden)= 0.14326E-03
rms(prec ) = 0.16768E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
10.6216 5.5339 4.1675 2.7897 2.7897 2.1824 1.6052 1.6052 1.9309 1.5843
1.1824 0.9739 0.9739 0.7769 0.7769 0.8782 0.8206 0.8206 0.6902 0.0636
0.5761 0.5365 0.5365 0.4144 0.4144 0.3882 0.3622 0.1648 0.1667 0.1813
0.1904 0.3187 0.3187 0.3059 0.2960 0.2362 0.2448 0.2448 0.2526 0.2795
0.2655 0.2719 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.70701244
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399750.65793380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24117685
PAW double counting = 61982.05480674 -60361.61104126
entropy T*S EENTRO = 0.00233075
eigenvalues EBANDS = -2622.93689787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44809992 eV
energy without entropy = -417.45043066 energy(sigma->0) = -417.44887683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3053
total energy-change (2. order) :-0.2252318E-04 (-0.3938135E-07)
number of electron 674.0000015 magnetization -0.0000353
augmentation part 200.1650147 magnetization 0.0000850
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.181739 electrons x Angstroem
Tr[quadrupol] -14399.151397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000966 eV
added-field ion interaction 12.511673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92890E-04 rms(broyden)= 0.89519E-04
rms(prec ) = 0.11536E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1634
10.6593 5.7782 4.1946 2.8106 2.8106 2.2989 1.6313 1.6313 1.9024 1.7659
1.1847 0.9919 0.9919 0.7635 0.7635 0.8629 0.8629 0.8471 0.6648 0.6255
0.0609 0.5356 0.5356 0.4620 0.4139 0.4139 0.3826 0.3618 0.1666 0.1648
0.1815 0.1919 0.3185 0.3107 0.3010 0.2957 0.2361 0.2445 0.2445 0.2517
0.2630 0.2659 0.2714 0.2740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.16288858
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399750.67862641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24125117
PAW double counting = 61982.04959473 -60361.60579972
entropy T*S EENTRO = 0.00232864
eigenvalues EBANDS = -2622.37220568
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44812244 eV
energy without entropy = -417.45045108 energy(sigma->0) = -417.44889865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2431
total energy-change (2. order) :-0.7649302E-05 (-0.9717091E-08)
number of electron 674.0000015 magnetization -0.0000353
augmentation part 200.1650147 magnetization 0.0000850
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.181668 electrons x Angstroem
Tr[quadrupol] -14399.152391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000966 eV
added-field ion interaction 12.506794 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.15801080
Ewald energy TEWEN = 349911.80181294
-Hartree energ DENC = -399750.70622218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24129909
PAW double counting = 61982.03561306 -60361.59183456
entropy T*S EENTRO = 0.00233039
eigenvalues EBANDS = -2622.33977294
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44813009 eV
energy without entropy = -417.45046048 energy(sigma->0) = -417.44890689
--------------------------------------------------------------------------------------------------------
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 -73.9966 2 -73.9954 3 -73.9976 4 -73.9933 5 -73.9905
6 -73.9756 7 -73.9936 8 -73.9904 9 -73.9771 10 -73.9911
11 -73.9938 12 -73.9926 13 -73.9765 14 -73.9905 15 -73.9906
16 -73.9744 17 -74.5056 18 -74.4982 19 -74.5068 20 -74.4913
21 -74.5039 22 -74.4921 23 -74.4997 24 -74.4703 25 -74.5043
26 -74.5072 27 -74.4927 28 -74.4766 29 -74.5191 30 -74.5140
31 -74.4725 32 -74.5148 33 -74.4770 34 -74.4696 35 -74.4904
36 -74.4801 37 -74.4771 38 -74.4827 39 -74.4833 40 -74.4769
41 -74.4773 42 -74.4861 43 -74.4833 44 -74.4824 45 -74.4804
46 -74.4865 47 -74.4823 48 -74.4745 49 -74.0168 50 -73.9505
51 -74.2878 52 -73.9584 53 -73.9524 54 -73.9730 55 -73.9472
56 -73.9884 57 -73.9521 58 -73.9528 59 -73.9690 60 -73.9826
61 -73.9820 62 -73.9664 63 -73.9892 64 -73.9815 65 -41.4391
66 -41.2145 67 -40.0493 68 -40.7958 69 -78.0679 70 -77.3011
71 -75.8136 72 -76.0515 73 -94.2769
E-fermi : -0.3117 XC(G=0): -5.1617 alpha+bet : -5.3652
Fermi energy: -0.3117222500
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0136 1.00000
2 -22.4409 1.00000
3 -21.6535 1.00000
4 -20.3339 1.00000
5 -10.4139 1.00000
6 -10.1398 1.00000
7 -9.9381 1.00000
8 -9.6943 1.00000
9 -8.5794 1.00000
10 -8.1077 1.00000
11 -8.1025 1.00000
12 -8.1023 1.00000
13 -8.0992 1.00000
14 -8.0921 1.00000
15 -8.0916 1.00000
16 -7.6804 1.00000
17 -7.4491 1.00000
18 -7.4051 1.00000
19 -7.1912 1.00000
20 -7.1680 1.00000
21 -7.1639 1.00000
22 -7.0973 1.00000
23 -7.0253 1.00000
24 -7.0216 1.00000
25 -7.0207 1.00000
26 -7.0098 1.00000
27 -7.0079 1.00000
28 -7.0068 1.00000
29 -7.0048 1.00000
30 -7.0036 1.00000
31 -6.8272 1.00000
32 -6.5632 1.00000
33 -6.5600 1.00000
34 -6.5523 1.00000
35 -6.2680 1.00000
36 -6.2601 1.00000
37 -6.2590 1.00000
38 -6.2574 1.00000
39 -6.2569 1.00000
40 -6.2554 1.00000
41 -6.2542 1.00000
42 -6.2513 1.00000
43 -6.2508 1.00000
44 -6.2493 1.00000
45 -6.2481 1.00000
46 -6.2462 1.00000
47 -6.2435 1.00000
48 -6.2434 1.00000
49 -6.2393 1.00000
50 -6.1657 1.00000
51 -6.1561 1.00000
52 -6.1539 1.00000
53 -6.1298 1.00000
54 -6.1091 1.00000
55 -6.0991 1.00000
56 -6.0946 1.00000
57 -6.0923 1.00000
58 -6.0897 1.00000
59 -6.0862 1.00000
60 -6.0527 1.00000
61 -5.9315 1.00000
62 -5.8987 1.00000
63 -5.8946 1.00000
64 -5.8935 1.00000
65 -5.8885 1.00000
66 -5.8807 1.00000
67 -5.8064 1.00000
68 -5.7766 1.00000
69 -5.7731 1.00000
70 -5.7699 1.00000
71 -5.7676 1.00000
72 -5.7663 1.00000
73 -5.7162 1.00000
74 -5.4288 1.00000
75 -5.4214 1.00000
76 -5.4190 1.00000
77 -5.4176 1.00000
78 -5.4163 1.00000
79 -5.4138 1.00000
80 -5.3531 1.00000
81 -5.3309 1.00000
82 -5.3260 1.00000
83 -5.2728 1.00000
84 -5.2653 1.00000
85 -5.2618 1.00000
86 -5.2618 1.00000
87 -5.2610 1.00000
88 -5.2404 1.00000
89 -5.2265 1.00000
90 -5.2255 1.00000
91 -5.2217 1.00000
92 -5.2187 1.00000
93 -5.2141 1.00000
94 -5.2112 1.00000
95 -4.9439 1.00000
96 -4.8278 1.00000
97 -4.8157 1.00000
98 -4.8129 1.00000
99 -4.8089 1.00000
100 -4.8038 1.00000
101 -4.7812 1.00000
102 -4.7624 1.00000
103 -4.7614 1.00000
104 -4.7563 1.00000
105 -4.7544 1.00000
106 -4.7514 1.00000
107 -4.7506 1.00000
108 -4.7484 1.00000
109 -4.7443 1.00000
110 -4.7440 1.00000
111 -4.7408 1.00000
112 -4.7356 1.00000
113 -4.6946 1.00000
114 -4.6167 1.00000
115 -4.6118 1.00000
116 -4.6079 1.00000
117 -4.6052 1.00000
118 -4.6038 1.00000
119 -4.5390 1.00000
120 -4.3398 1.00000
121 -4.3309 1.00000
122 -4.3261 1.00000
123 -4.3224 1.00000
124 -4.3166 1.00000
125 -4.3147 1.00000
126 -4.3111 1.00000
127 -4.3082 1.00000
128 -4.3008 1.00000
129 -4.2444 1.00000
130 -4.2244 1.00000
131 -4.2185 1.00000
132 -4.2041 1.00000
133 -4.1725 1.00000
134 -4.1671 1.00000
135 -4.1581 1.00000
136 -4.1560 1.00000
137 -4.1527 1.00000
138 -4.1510 1.00000
139 -4.1199 1.00000
140 -4.0162 1.00000
141 -4.0087 1.00000
142 -4.0042 1.00000
143 -4.0016 1.00000
144 -3.9994 1.00000
145 -3.9950 1.00000
146 -3.9909 1.00000
147 -3.9871 1.00000
148 -3.9713 1.00000
149 -3.8838 1.00000
150 -3.8818 1.00000
151 -3.7834 1.00000
152 -3.7795 1.00000
153 -3.7755 1.00000
154 -3.7734 1.00000
155 -3.7690 1.00000
156 -3.7529 1.00000
157 -3.7016 1.00000
158 -3.6944 1.00000
159 -3.6908 1.00000
160 -3.5444 1.00000
161 -3.5294 1.00000
162 -3.5288 1.00000
163 -3.5263 1.00000
164 -3.5239 1.00000
165 -3.5153 1.00000
166 -3.4514 1.00000
167 -3.4389 1.00000
168 -3.4315 1.00000
169 -3.4293 1.00000
170 -3.4195 1.00000
171 -3.4142 1.00000
172 -3.4098 1.00000
173 -3.4078 1.00000
174 -3.3645 1.00000
175 -3.3613 1.00000
176 -3.3496 1.00000
177 -3.3424 1.00000
178 -3.3383 1.00000
179 -3.3361 1.00000
180 -3.3333 1.00000
181 -3.3328 1.00000
182 -3.3300 1.00000
183 -3.3282 1.00000
184 -3.3277 1.00000
185 -3.3269 1.00000
186 -3.3241 1.00000
187 -3.3203 1.00000
188 -3.3176 1.00000
189 -3.3132 1.00000
190 -3.3129 1.00000
191 -3.3101 1.00000
192 -3.3071 1.00000
193 -3.2923 1.00000
194 -3.2026 1.00000
195 -3.1939 1.00000
196 -3.1898 1.00000
197 -3.1854 1.00000
198 -3.1807 1.00000
199 -3.1799 1.00000
200 -3.1620 1.00000
201 -3.1333 1.00000
202 -3.1318 1.00000
203 -3.1210 1.00000
204 -3.1141 1.00000
205 -3.1102 1.00000
206 -3.0807 1.00000
207 -3.0764 1.00000
208 -3.0369 1.00000
209 -3.0349 1.00000
210 -3.0287 1.00000
211 -3.0093 1.00000
212 -3.0077 1.00000
213 -3.0038 1.00000
214 -2.9881 1.00000
215 -2.9650 1.00000
216 -2.9163 1.00000
217 -2.6681 1.00000
218 -2.6326 1.00000
219 -2.6275 1.00000
220 -2.6253 1.00000
221 -2.6247 1.00000
222 -2.6216 1.00000
223 -2.6154 1.00000
224 -2.5497 1.00000
225 -2.5481 1.00000
226 -2.5452 1.00000
227 -2.5431 1.00000
228 -2.5425 1.00000
229 -2.5391 1.00000
230 -2.5149 1.00000
231 -2.5112 1.00000
232 -2.5065 1.00000
233 -2.4433 1.00000
234 -2.4337 1.00000
235 -2.4089 1.00000
236 -2.3629 1.00000
237 -2.3584 1.00000
238 -2.3518 1.00000
239 -2.3507 1.00000
240 -2.3481 1.00000
241 -2.3377 1.00000
242 -2.2717 1.00000
243 -2.2558 1.00000
244 -2.2513 1.00000
245 -2.2473 1.00000
246 -2.2446 1.00000
247 -2.1525 1.00000
248 -1.9854 1.00000
249 -1.9782 1.00000
250 -1.9751 1.00000
251 -1.9562 1.00000
252 -1.9553 1.00000
253 -1.9536 1.00000
254 -1.9128 1.00000
255 -1.8975 1.00000
256 -1.8922 1.00000
257 -1.8814 1.00000
258 -1.8679 1.00000
259 -1.8641 1.00000
260 -1.8627 1.00000
261 -1.8614 1.00000
262 -1.8352 1.00000
263 -1.8325 1.00000
264 -1.8315 1.00000
265 -1.8291 1.00000
266 -1.8270 1.00000
267 -1.8234 1.00000
268 -1.8015 1.00000
269 -1.6822 1.00000
270 -1.6743 1.00000
271 -1.6729 1.00000
272 -1.6590 1.00000
273 -1.6429 1.00000
274 -1.6410 1.00000
275 -1.6027 1.00000
276 -1.5929 1.00000
277 -1.5872 1.00000
278 -1.5837 1.00000
279 -1.5689 1.00000
280 -1.5512 1.00000
281 -1.5389 1.00000
282 -1.5337 1.00000
283 -1.5293 1.00000
284 -1.5249 1.00000
285 -1.5230 1.00000
286 -1.5161 1.00000
287 -1.5091 1.00000
288 -1.3916 1.00000
289 -1.3911 1.00000
290 -1.3776 1.00000
291 -1.3754 1.00000
292 -1.3714 1.00000
293 -1.3700 1.00000
294 -1.3484 1.00000
295 -1.2776 1.00000
296 -1.2735 1.00000
297 -1.2614 1.00000
298 -1.0832 1.00000
299 -1.0778 1.00000
300 -1.0535 1.00000
301 -0.8840 1.00000
302 -0.8754 1.00000
303 -0.8544 1.00000
304 -0.8488 1.00000
305 -0.8463 1.00000
306 -0.8429 1.00000
307 -0.7984 1.00000
308 -0.7960 1.00000
309 -0.7665 1.00000
310 -0.6583 1.00000
311 -0.6521 1.00000
312 -0.6481 1.00000
313 -0.6426 1.00000
314 -0.6400 1.00000
315 -0.5749 1.00000
316 -0.5453 1.00000
317 -0.5357 1.00000
318 -0.4745 1.00002
319 -0.4506 1.00031
320 -0.4486 1.00038
321 -0.4411 1.00077
322 -0.3438 0.93791
323 -0.3335 0.83270
324 -0.2894 0.16112
325 -0.2863 0.12575
326 -0.2725 0.01378
327 -0.2711 0.00705
328 -0.2698 0.00078
329 -0.2674 -0.00910
330 -0.2673 -0.00935
331 -0.2637 -0.02043
332 -0.2611 -0.02645
333 -0.2606 -0.02724
334 -0.2590 -0.02983
335 -0.2403 -0.03071
336 -0.2246 -0.01677
337 -0.2218 -0.01450
338 -0.2191 -0.01252
339 -0.0696 -0.00000
340 -0.0650 -0.00000
341 -0.0532 -0.00000
342 -0.0456 -0.00000
343 -0.0432 -0.00000
344 -0.0403 -0.00000
345 -0.0368 -0.00000
346 -0.0364 -0.00000
347 -0.0192 -0.00000
348 -0.0178 -0.00000
349 -0.0134 -0.00000
350 -0.0099 -0.00000
351 -0.0073 -0.00000
352 -0.0048 -0.00000
353 0.1284 -0.00000
354 0.2530 -0.00000
355 0.2558 -0.00000
356 0.2617 -0.00000
357 0.2810 -0.00000
358 0.2823 -0.00000
359 0.2912 -0.00000
360 0.3906 -0.00000
361 0.6254 -0.00000
362 0.6296 -0.00000
363 0.6818 -0.00000
364 1.7401 0.00000
365 1.7417 0.00000
366 1.7435 0.00000
367 1.7457 0.00000
368 1.7471 0.00000
369 1.7475 0.00000
370 1.9053 0.00000
371 2.0263 0.00000
372 2.0514 0.00000
373 2.0634 0.00000
374 2.0768 0.00000
375 2.0804 0.00000
376 2.0880 0.00000
377 2.0941 0.00000
378 2.1495 0.00000
379 2.2488 0.00000
380 2.2628 0.00000
381 2.2685 0.00000
382 2.2787 0.00000
383 2.2853 0.00000
384 2.2949 0.00000
385 2.3343 0.00000
386 2.4144 0.00000
387 2.4232 0.00000
388 2.4568 0.00000
389 2.7573 0.00000
390 2.7637 0.00000
391 2.7697 0.00000
392 3.3659 0.00000
393 3.3895 0.00000
394 3.3940 0.00000
395 3.4018 0.00000
396 3.4168 0.00000
397 3.5018 0.00000
398 4.0897 0.00000
399 4.1929 0.00000
400 4.2717 0.00000
401 4.3715 0.00000
402 4.3961 0.00000
403 4.4636 0.00000
404 4.6647 0.00000
405 5.1075 0.00000
406 5.1846 0.00000
407 5.2154 0.00000
408 5.2308 0.00000
409 5.2542 0.00000
410 5.2725 0.00000
411 5.2813 0.00000
412 5.3507 0.00000
413 5.4573 0.00000
414 5.5887 0.00000
415 5.6395 0.00000
416 5.6967 0.00000
417 5.7522 0.00000
418 5.7819 0.00000
419 5.8047 0.00000
420 5.9307 0.00000
421 5.9420 0.00000
422 6.0130 0.00000
423 6.0864 0.00000
424 6.2111 0.00000
425 6.2618 0.00000
426 6.2997 0.00000
427 6.3266 0.00000
428 6.3673 0.00000
429 6.3892 0.00000
430 6.5270 0.00000
431 6.6920 0.00000
432 6.7902 0.00000
433 6.7988 0.00000
434 6.8447 0.00000
435 6.8752 0.00000
436 6.9436 0.00000
437 7.0144 0.00000
438 7.0584 0.00000
439 7.0695 0.00000
440 7.0740 0.00000
441 7.1384 0.00000
442 7.1880 0.00000
443 7.2178 0.00000
444 7.2806 0.00000
445 7.3294 0.00000
446 7.3856 0.00000
447 7.4283 0.00000
448 7.4766 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0134 1.00000
2 -22.4408 1.00000
3 -21.6533 1.00000
4 -20.3338 1.00000
5 -10.4137 1.00000
6 -10.1397 1.00000
7 -9.7018 1.00000
8 -9.6870 1.00000
9 -9.0150 1.00000
10 -8.4075 1.00000
11 -8.4039 1.00000
12 -8.3399 1.00000
13 -7.7375 1.00000
14 -7.6422 1.00000
15 -7.5154 1.00000
16 -7.5128 1.00000
17 -7.3848 1.00000
18 -7.2118 1.00000
19 -7.1996 1.00000
20 -7.1790 1.00000
21 -7.1727 1.00000
22 -7.1680 1.00000
23 -7.0151 1.00000
24 -6.9971 1.00000
25 -6.9434 1.00000
26 -6.9061 1.00000
27 -6.8384 1.00000
28 -6.8345 1.00000
29 -6.7932 1.00000
30 -6.7742 1.00000
31 -6.7660 1.00000
32 -6.6696 1.00000
33 -6.6577 1.00000
34 -6.6268 1.00000
35 -6.5574 1.00000
36 -6.5522 1.00000
37 -6.5366 1.00000
38 -6.4486 1.00000
39 -6.4367 1.00000
40 -6.4327 1.00000
41 -6.4135 1.00000
42 -6.4084 1.00000
43 -6.3074 1.00000
44 -6.3016 1.00000
45 -6.2848 1.00000
46 -6.2471 1.00000
47 -6.1933 1.00000
48 -6.1913 1.00000
49 -6.1412 1.00000
50 -6.1294 1.00000
51 -6.1176 1.00000
52 -6.0982 1.00000
53 -6.0914 1.00000
54 -6.0816 1.00000
55 -6.0759 1.00000
56 -6.0710 1.00000
57 -6.0479 1.00000
58 -6.0430 1.00000
59 -6.0351 1.00000
60 -6.0286 1.00000
61 -6.0241 1.00000
62 -6.0203 1.00000
63 -6.0186 1.00000
64 -6.0134 1.00000
65 -5.9420 1.00000
66 -5.9372 1.00000
67 -5.8787 1.00000
68 -5.8627 1.00000
69 -5.8307 1.00000
70 -5.7977 1.00000
71 -5.7666 1.00000
72 -5.7363 1.00000
73 -5.6902 1.00000
74 -5.6812 1.00000
75 -5.6804 1.00000
76 -5.6339 1.00000
77 -5.6080 1.00000
78 -5.6015 1.00000
79 -5.4846 1.00000
80 -5.4814 1.00000
81 -5.3750 1.00000
82 -5.3680 1.00000
83 -5.3170 1.00000
84 -5.3100 1.00000
85 -5.2816 1.00000
86 -5.2600 1.00000
87 -5.2469 1.00000
88 -5.1597 1.00000
89 -5.1548 1.00000
90 -5.1414 1.00000
91 -5.1363 1.00000
92 -5.1029 1.00000
93 -5.0830 1.00000
94 -5.0760 1.00000
95 -5.0653 1.00000
96 -5.0282 1.00000
97 -4.9774 1.00000
98 -4.9654 1.00000
99 -4.9346 1.00000
100 -4.9052 1.00000
101 -4.8782 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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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) -37.67005
E6 (eV) : -19.9029
E8 (eV) : -17.7672
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385509.18701384748.80264************ -197.41674 338.73284 153.39905
Hartree395659.42321395065.67365************ -74.66135 225.70592 184.09086
E(xc) -2991.35824 -2992.09800 -3010.79918 -0.50156 0.42350 -0.19520
Local ************************799143.78833 244.59102 -557.10464 -347.81478
n-local 311.17152 310.44543 248.87150 -0.45759 0.67152 -0.89654
augment 3336.10995 3337.41305 3449.14131 1.36931 -0.88447 0.64216
Kinetic 9856.63474 9862.94922 10169.72342 27.29909 -7.51135 11.82540
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64013 -39.57616 -26.57103 -0.00034 -0.01925 -0.03412
-------------------------------------------------------------------------------------
Total -64.35160 -63.90464 7.07708 0.22183 0.01405 1.01683
in kB -33.33779 -33.10625 3.66633 0.11492 0.00728 0.52678
external pressure = -20.93 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
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FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.652E+00 -.316E+01 0.106E+04 0.655E+00 0.314E+01 -.106E+04 0.507E-02 0.126E-01 -.310E+00 0.134E-02 0.461E-04 -.279E-02
0.171E+01 -.745E+00 0.106E+04 -.173E+01 0.735E+00 -.106E+04 -.160E-01 -.164E-01 -.196E+00 0.637E-03 0.379E-03 -.284E-02
0.187E+01 -.581E+00 0.105E+04 -.188E+01 0.527E+00 -.105E+04 0.556E-02 -.113E-01 -.291E+00 0.209E-03 -.122E-03 -.305E-02
-.281E+01 0.184E+01 0.105E+04 0.280E+01 -.183E+01 -.105E+04 0.250E-01 -.314E-01 -.318E+00 -.347E-04 0.614E-03 -.286E-02
-.302E+00 0.152E+01 0.105E+04 0.298E+00 -.150E+01 -.105E+04 0.156E-01 -.140E-01 -.293E+00 -.756E-03 -.416E-03 -.287E-02
0.715E+00 0.249E+01 0.106E+04 -.779E+00 -.246E+01 -.106E+04 0.114E-01 -.138E-01 -.297E+00 -.350E-03 0.926E-05 -.270E-02
-.193E+00 -.112E+01 0.105E+04 0.205E+00 0.114E+01 -.105E+04 -.810E-02 -.524E-02 -.299E+00 0.888E-03 -.539E-03 -.292E-02
0.147E+01 0.121E+02 -.759E+03 -.169E+01 -.120E+02 0.759E+03 0.229E+00 -.118E+00 0.139E+00 0.197E-03 -.273E-03 -.199E-02
0.110E+02 -.121E+02 -.772E+03 -.110E+02 0.119E+02 0.772E+03 0.236E-02 0.185E+00 0.205E+00 0.333E-03 0.775E-04 -.212E-02
0.153E+02 0.784E+01 -.786E+03 -.151E+02 -.768E+01 0.786E+03 -.267E+00 -.163E+00 0.802E-01 0.165E-03 -.424E-03 -.196E-02
0.598E+01 -.485E+01 -.779E+03 -.595E+01 0.485E+01 0.779E+03 -.259E-01 -.178E-02 0.455E+00 -.937E-03 0.609E-03 -.231E-02
-.216E+01 0.136E+02 -.775E+03 0.220E+01 -.136E+02 0.775E+03 -.470E-01 -.298E-01 0.542E+00 -.904E-03 -.402E-03 -.197E-02
-.653E+00 -.600E-01 -.788E+03 0.671E+00 0.600E-01 0.788E+03 -.998E-02 0.698E-02 0.476E+00 -.114E-02 -.742E-04 -.258E-02
0.406E+01 0.111E+02 -.777E+03 -.406E+01 -.111E+02 0.777E+03 -.368E-02 -.465E-02 0.453E+00 0.729E-04 -.117E-02 -.218E-02
0.472E+01 -.470E+01 -.781E+03 -.467E+01 0.470E+01 0.781E+03 -.450E-01 0.952E-02 0.539E+00 -.748E-03 -.545E-04 -.213E-02
-.105E+02 -.691E+01 -.779E+03 0.105E+02 0.690E+01 0.779E+03 0.956E-02 -.391E-02 0.464E+00 -.345E-03 0.117E-02 -.264E-02
-.126E+02 0.823E+01 -.757E+03 0.126E+02 -.829E+01 0.756E+03 0.725E-03 0.661E-01 0.552E+00 -.171E-03 0.789E-03 -.201E-02
-.643E+01 -.119E+02 -.751E+03 0.641E+01 0.119E+02 0.751E+03 0.203E-01 -.107E-01 0.429E+00 0.949E-03 0.567E-03 -.240E-02
-.325E+01 0.361E+01 -.778E+03 0.328E+01 -.365E+01 0.778E+03 -.337E-01 0.312E-01 0.543E+00 -.193E-03 0.641E-03 -.203E-02
-.509E+01 -.799E+01 -.784E+03 0.509E+01 0.797E+01 0.783E+03 -.817E-02 0.228E-01 0.466E+00 0.863E-03 -.327E-03 -.261E-02
0.195E+01 0.151E+01 -.783E+03 -.198E+01 -.147E+01 0.782E+03 0.362E-01 -.356E-01 0.534E+00 0.885E-03 -.782E-03 -.210E-02
0.971E+00 -.128E+02 -.774E+03 -.104E+01 0.129E+02 0.773E+03 0.625E-01 -.136E-01 0.555E+00 0.102E-02 -.265E-03 -.223E-02
-.393E+01 0.403E+01 -.791E+03 0.392E+01 -.403E+01 0.791E+03 0.136E-01 0.860E-02 0.389E+00 -.550E-04 -.798E-04 -.185E-02
-.388E+02 0.206E+02 -.243E+04 0.393E+02 -.206E+02 0.243E+04 -.516E+00 0.528E-01 0.824E+00 0.217E-03 0.614E-04 -.674E-03
0.432E+01 0.780E+02 -.256E+04 -.412E+01 -.783E+02 0.256E+04 -.206E+00 0.357E+00 0.973E+00 -.211E-03 -.566E-03 -.543E-03
0.586E+02 0.186E+02 -.244E+04 -.587E+02 -.188E+02 0.244E+04 0.102E+00 0.105E+00 0.200E+01 0.726E-04 -.340E-03 -.255E-03
-.315E+02 0.521E+02 -.260E+04 0.315E+02 -.522E+02 0.260E+04 -.206E-02 0.177E-01 0.693E+00 -.336E-03 -.155E-04 -.267E-03
0.106E+02 -.817E+02 -.253E+04 -.104E+02 0.821E+02 0.253E+04 -.195E+00 -.402E+00 0.807E+00 0.498E-03 0.108E-03 -.674E-03
0.486E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.154E-01 0.126E-01 0.925E+00 0.866E-05 0.820E-04 -.181E-03
0.422E+02 -.472E+02 -.259E+04 -.423E+02 0.475E+02 0.259E+04 0.145E+00 -.249E+00 0.733E+00 -.345E-03 0.149E-03 -.297E-03
0.144E+01 0.118E+02 -.263E+04 -.144E+01 -.118E+02 0.263E+04 -.619E-02 0.238E-01 0.940E+00 -.733E-03 0.704E-04 -.515E-03
0.322E+02 0.406E+02 -.260E+04 -.324E+02 -.410E+02 0.260E+04 0.205E+00 0.379E+00 0.120E+01 0.338E-03 -.629E-03 -.397E-03
0.358E+02 0.665E+01 -.260E+04 -.361E+02 -.663E+01 0.260E+04 0.391E+00 -.202E-01 0.106E+01 -.119E-03 0.333E-04 -.257E-03
-.608E+01 0.163E+02 -.263E+04 0.607E+01 -.163E+02 0.263E+04 0.495E-02 -.401E-02 0.972E+00 0.208E-03 -.116E-03 -.133E-03
-.521E+02 0.983E+01 -.258E+04 0.522E+02 -.982E+01 0.258E+04 -.531E-01 -.738E-02 0.827E+00 -.180E-03 0.452E-03 -.682E-03
-.545E+01 0.280E+01 -.263E+04 0.545E+01 -.287E+01 0.263E+04 -.207E-02 0.699E-01 0.982E+00 -.281E-04 -.103E-03 -.107E-02
-.436E+02 -.553E+02 -.257E+04 0.436E+02 0.552E+02 0.257E+04 0.699E-03 0.313E-01 0.564E+00 0.371E-03 0.421E-03 -.126E-02
-.785E+00 -.310E+02 -.262E+04 0.812E+00 0.310E+02 0.262E+04 -.257E-01 0.294E-01 0.952E+00 0.752E-03 -.922E-04 -.724E-03
-.104E+02 -.204E+02 -.262E+04 0.104E+02 0.204E+02 0.262E+04 0.377E-01 -.136E-02 0.976E+00 -.524E-03 0.517E-03 -.971E-03
-.451E+02 0.917E+02 -.271E+03 0.490E+02 -.990E+02 0.270E+03 -.372E+01 0.719E+01 0.147E+01 0.424E-05 -.762E-04 0.403E-04
-.460E+02 -.653E+02 -.247E+03 0.499E+02 0.712E+02 0.242E+03 -.365E+01 -.563E+01 0.451E+01 0.138E-04 0.134E-04 0.327E-05
-.354E+02 0.473E+00 -.315E+03 0.423E+02 -.333E-01 0.317E+03 -.693E+01 -.427E+00 -.197E+01 -.307E-04 -.351E-04 0.559E-04
0.565E+02 -.768E+02 -.326E+03 -.604E+02 0.839E+02 0.328E+03 0.388E+01 -.713E+01 -.170E+01 -.497E-04 0.241E-05 0.976E-04
0.595E+01 0.291E+02 -.168E+04 -.354E+02 -.224E+02 0.170E+04 0.289E+02 -.685E+01 -.250E+02 -.104E-03 -.184E-03 0.849E-04
0.140E+03 0.642E+02 -.186E+04 -.156E+03 -.102E+03 0.186E+04 0.163E+02 0.373E+02 0.590E+01 -.254E-03 -.239E-03 0.451E-03
-.321E+03 0.333E+02 -.144E+04 0.369E+03 -.362E+02 0.143E+04 -.481E+02 0.337E+01 0.709E+01 0.306E-03 -.161E-03 0.752E-03
0.134E+03 -.236E+03 -.142E+04 -.156E+03 0.276E+03 0.144E+04 0.218E+02 -.393E+02 -.206E+02 -.211E-03 0.215E-03 0.837E-03
0.959E+02 0.160E+03 -.145E+04 -.101E+03 -.169E+03 0.146E+04 0.565E+01 0.839E+01 -.169E+01 -.215E-04 -.223E-03 0.739E-03
-----------------------------------------------------------------------------------------------
-.141E+02 0.301E+01 0.326E+02 0.227E-12 0.199E-12 0.909E-11 0.141E+02 -.301E+01 -.325E+02 -.354E-03 -.668E-03 -.103E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08750 6.40146 29.04709 -0.007507 0.007314 -0.160150
9.70170 8.80170 29.04708 -0.001313 -0.004312 -0.162630
8.31594 6.40143 29.04723 0.005230 0.007578 -0.158779
6.93000 8.80176 29.04663 -0.002826 0.004378 -0.189835
12.47308 4.00083 29.04677 -0.007095 -0.002646 -0.147993
11.08690 1.60024 29.04630 -0.016053 -0.002626 -0.187627
9.70166 4.00098 29.04657 -0.001764 -0.002776 -0.186985
2.77212 1.60041 29.04679 -0.008145 0.002275 -0.152133
15.24517 8.80236 29.04661 -0.002964 0.017599 -0.181733
13.85926 6.40187 29.04691 -0.004742 0.011187 -0.148869
12.47347 8.80182 29.04653 0.000649 0.004795 -0.183841
5.54421 6.40174 29.04716 0.000324 0.010646 -0.149412
8.31639 1.60033 29.04643 0.012761 -0.004276 -0.187448
6.93038 4.00091 29.04711 0.006868 0.000079 -0.150616
5.54451 1.60037 29.04689 0.004993 -0.003612 -0.149860
4.15831 4.00103 29.04633 -0.004079 0.002128 -0.167469
12.47315 7.20080 2.26816 -0.001834 -0.022213 0.107659
11.08784 4.80139 2.26801 0.014328 0.002316 0.100816
9.70170 7.20121 2.26929 0.003145 -0.007932 0.149443
2.77366 4.79983 2.27093 0.035609 -0.034438 0.205797
5.54360 0.00014 2.26800 -0.013913 -0.005606 0.103292
4.15764 2.40207 2.27040 -0.016050 0.032185 0.189531
2.77283 0.00026 2.26779 0.016026 0.001488 0.092192
1.38860 2.40171 2.26939 0.072843 0.033851 0.154638
8.31597 4.80157 2.26794 0.005084 0.006840 0.093146
6.93039 7.20129 2.26800 0.009773 -0.003572 0.100615
5.54250 4.80011 2.27023 -0.039194 -0.026510 0.168666
4.15816 7.19937 2.26891 -0.001377 -0.064912 0.125864
9.70212 2.39974 2.26793 0.019439 -0.019368 0.100590
8.31634 0.00062 2.26806 0.010619 0.005826 0.099900
6.92833 2.40128 2.26868 -0.052892 0.018668 0.119493
11.08725 0.00064 2.26786 0.004687 0.009914 0.087721
5.53446 3.19840 4.53457 0.007676 0.001827 0.049823
4.16038 5.58838 4.54062 0.003398 0.004703 0.056317
2.78544 3.20209 4.54821 -0.003430 -0.002548 0.052808
12.47413 5.59692 4.52256 0.000066 -0.002405 0.062974
6.93611 0.79658 4.51625 -0.000315 0.004997 0.057259
11.09198 7.99633 4.52039 0.006059 0.006688 0.050545
4.15965 0.79137 4.52004 0.000738 0.005550 0.063084
13.86453 7.99721 4.51550 0.001881 0.001033 0.056322
9.70329 5.59337 4.52389 0.000207 -0.009174 0.049880
8.32235 3.18940 4.51038 -0.007289 0.001150 0.058970
6.93439 5.60007 4.51694 -0.001703 -0.007061 0.061367
11.09250 3.19325 4.51594 -0.002744 -0.001629 0.060516
8.31633 7.99611 4.52189 -0.008646 0.005435 0.050671
1.38637 0.79753 4.51540 -0.000999 0.001908 0.055255
5.54257 8.00003 4.51344 -0.002248 -0.001195 0.056507
9.70424 0.79474 4.52682 0.001707 0.003757 0.047695
6.95813 3.98644 6.78304 -0.009402 0.005244 -0.010015
5.55727 1.56527 6.81260 -0.006394 0.015141 -0.000971
4.16076 3.98132 6.88139 0.004757 -0.002689 -0.104326
8.32371 1.58494 6.83300 -0.000678 0.003818 -0.010287
5.55982 6.40844 6.81139 -0.007608 -0.020102 0.005820
15.24905 8.79120 6.82622 0.003004 0.005908 -0.019166
13.85196 6.40472 6.81931 0.007595 -0.011964 -0.009718
12.47941 8.78772 6.82330 -0.003267 0.000472 -0.020380
2.76691 1.56646 6.81493 0.008647 0.015588 -0.001942
12.45551 3.99087 6.81908 0.015562 -0.002005 -0.010584
11.08985 1.58741 6.82566 -0.006247 -0.003208 -0.013266
9.70911 3.98807 6.82800 -0.005657 0.003263 -0.015719
9.70590 8.78245 6.82448 -0.004819 0.001130 -0.020246
8.32399 6.39098 6.83685 -0.005713 -0.006277 0.002260
6.93352 8.78824 6.82273 0.001941 -0.002348 -0.021952
11.08764 6.39088 6.82705 -0.001344 -0.001642 -0.020699
7.21604 3.37968 9.61604 0.150385 -0.052950 -0.094030
7.21651 4.89664 9.24224 0.234370 0.204701 -0.404516
5.17715 4.13821 9.39196 -0.097109 0.014052 -0.110014
3.78274 4.89919 9.32218 -0.051839 0.037198 0.044744
6.76029 4.22822 9.79957 -0.557214 -0.102751 -1.270396
4.21537 4.04729 9.11759 -0.212444 -0.051851 0.033965
8.47891 4.47607 11.73075 -0.184389 0.418879 0.284012
6.43962 5.72540 12.51780 0.166681 0.423701 -0.391375
7.03599 4.53305 11.94828 0.526196 -0.878614 1.954825
-----------------------------------------------------------------------------------
total drift: 0.000436 0.000378 0.000404
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1181769764 eV
energy without entropy= -455.1205073698 energy(sigma->0) = -455.11895377
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.216 7.204 7.796
5 0.376 0.216 7.204 7.796
6 0.376 0.216 7.206 7.798
7 0.376 0.216 7.204 7.796
8 0.376 0.216 7.204 7.796
9 0.376 0.216 7.206 7.798
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.204 7.796
13 0.376 0.216 7.205 7.798
14 0.376 0.216 7.204 7.796
15 0.376 0.216 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.367 0.276 7.198 7.841
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.276 7.198 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.843
25 0.367 0.276 7.199 7.842
26 0.367 0.277 7.198 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.275 7.202 7.843
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.275 7.202 7.844
32 0.367 0.277 7.197 7.841
33 0.366 0.274 7.197 7.837
34 0.365 0.273 7.197 7.834
35 0.366 0.273 7.194 7.833
36 0.366 0.273 7.198 7.837
37 0.366 0.273 7.199 7.838
38 0.365 0.273 7.198 7.836
39 0.366 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.367 0.274 7.199 7.839
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.199 7.839
48 0.366 0.273 7.199 7.838
49 0.378 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.203 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.615 0.351 2.116
66 1.147 0.632 0.349 2.129
67 1.139 0.722 0.336 2.197
68 1.169 0.624 0.350 2.143
69 0.148 0.644 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.154 0.624 0.000 0.779
72 0.155 0.623 0.000 0.778
73 0.525 0.691 0.113 1.329
--------------------------------------------------
tot 29.46 21.53 462.36 513.35
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 -0.000 -0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 -0.000 0.000
67 0.000 -0.000 -0.000 -0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5963.094
User time (sec): 4868.954
System time (sec): 1094.140
Elapsed time (sec): 5968.895
Maximum memory used (kb): 213476.
Average memory used (kb): N/A
Minor page faults: 366565
Major page faults: 10
Voluntary context switches: 3411