iterations/neb3_max1_image05_iter10_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 2024.10.03 01:59:30
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 5 2.77 10 2.77 11 2.77 7 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 1 2.77 3 2.77 8 2.77 4 2.77 15 2.77 11 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 12 2.77 4 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 4 2.77 7 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 3 2.77 13 2.77 1 2.77 6 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 4 2.77 11 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 13 2.77 14 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 15 2.77 8 2.77 10 2.77 5 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 2.77 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 2.78
16 2.78 5 2.78 10 2.78 35 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 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 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 2.76 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 2.77 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 26 2.77 25 2.77 34 2.77
33 2.78 16 2.78 12 2.78 14 2.78
28 0.000 0.750 0.078- 40 2.76 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 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 48 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 31 2.77 17 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 13 2.78 33 2.78
32 0.000 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 49 2.78 27 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 36 2.77 43 2.77 27 2.77 20 2.78 40 2.78 47 2.78
28 2.79 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 46 2.78 20 2.78
58 2.79 24 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 2.76 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 2.77 43 2.77 36 2.77 19 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 2.76 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 2.76 29 2.76 18 2.77 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 41 2.77 46 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 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 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 0.235- 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 55 2.77 52 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 50 2.79 46 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 51 2.79 44 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- 62 2.76 64 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 1.55 67 2.18
66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.17 65 2.18 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.441 0.338- 66 0.98 65 0.98
70 0.170 0.422 0.314- 68 0.98 67 1.00
71 0.532 0.466 0.404-
72 0.282 0.596 0.431-
73 0.399 0.472 0.410-
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)
0.666697440 0.666700470 0.999888620
0.416703100 0.916694370 0.999888540
0.416706050 0.666698270 0.999892350
0.166705120 0.916694470 0.999880770
0.916686700 0.416686990 0.999879060
0.916677340 0.166670780 0.999872570
0.666698840 0.416697620 0.999878960
0.166695530 0.166681280 0.999879480
0.916685320 0.916734480 0.999879630
0.916685340 0.666728250 0.999883170
0.666702710 0.916699850 0.999877780
0.166697240 0.666719360 0.999889610
0.666741880 0.166678240 0.999875670
0.416727650 0.416691930 0.999887970
0.416732660 0.166680960 0.999882360
0.166705730 0.416699130 0.999871610
0.750037950 0.749985990 0.078007110
0.750035760 0.500049110 0.078004510
0.500042210 0.750009980 0.078029330
0.000144290 0.499947440 0.078062860
0.500013780 0.000014500 0.078003550
0.249958160 0.250114410 0.078051520
0.250061180 0.000019540 0.077999860
0.000110750 0.250085450 0.078030180
0.500025810 0.500060130 0.078003730
0.250065880 0.750013670 0.078004660
0.249975840 0.499964690 0.078050820
0.000094070 0.749898190 0.078023590
0.750087140 0.249961720 0.078001720
0.750054310 0.000047190 0.078004910
0.499932530 0.250060360 0.078018300
0.000002970 0.000045960 0.078001750
0.332619210 0.333103860 0.156081490
0.084224860 0.582032050 0.156287170
0.084479080 0.333491670 0.156554870
0.833646540 0.582920950 0.155660690
0.584126100 0.082954270 0.155439920
0.584039530 0.832806110 0.155586280
0.333971510 0.082402400 0.155573360
0.834065900 0.832908520 0.155413330
0.583913080 0.582553110 0.155707080
0.584562600 0.332167390 0.155233270
0.333824600 0.583261170 0.155461500
0.834208750 0.332574130 0.155429840
0.333708900 0.832783500 0.155637200
0.083509360 0.083053550 0.155412660
0.083310030 0.833204340 0.155340260
0.833896320 0.082762820 0.155805830
0.420005980 0.415169860 0.233460600
0.419738790 0.163002290 0.234502440
0.167918130 0.414665620 0.236927400
0.668224740 0.165062970 0.235206800
0.167733350 0.667468400 0.234453700
0.917598840 0.915594810 0.234976420
0.915843750 0.667069060 0.234735000
0.667969320 0.915241130 0.234876930
0.167980060 0.163126390 0.234586200
0.915586140 0.415648870 0.234730800
0.917594150 0.165331750 0.234956890
0.668049550 0.415352270 0.235037500
0.418085090 0.914688810 0.234917600
0.417974640 0.665629360 0.235334910
0.167718110 0.915295190 0.234856790
0.667248750 0.665609810 0.235005740
0.474664760 0.352291470 0.330952130
0.395891610 0.509399740 0.318386520
0.251605340 0.431004000 0.323278840
0.086025400 0.510449000 0.320854190
0.390216780 0.440754010 0.337959630
0.169590240 0.421639120 0.313816300
0.531783080 0.465699350 0.403770590
0.282146170 0.596465180 0.430974930
0.398973800 0.472246350 0.410191170
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)
0.66669744 0.66670047 0.99988862
0.41670310 0.91669437 0.99988854
0.41670605 0.66669827 0.99989235
0.16670512 0.91669447 0.99988077
0.91668670 0.41668699 0.99987906
0.91667734 0.16667078 0.99987257
0.66669884 0.41669762 0.99987896
0.16669553 0.16668128 0.99987948
0.91668532 0.91673448 0.99987963
0.91668534 0.66672825 0.99988317
0.66670271 0.91669985 0.99987778
0.16669724 0.66671936 0.99988961
0.66674188 0.16667824 0.99987567
0.41672765 0.41669193 0.99988797
0.41673266 0.16668096 0.99988236
0.16670573 0.41669913 0.99987161
0.75003795 0.74998599 0.07800711
0.75003576 0.50004911 0.07800451
0.50004221 0.75000998 0.07802933
0.00014429 0.49994744 0.07806286
0.50001378 0.00001450 0.07800355
0.24995816 0.25011441 0.07805152
0.25006118 0.00001954 0.07799986
0.00011075 0.25008545 0.07803018
0.50002581 0.50006013 0.07800373
0.25006588 0.75001367 0.07800466
0.24997584 0.49996469 0.07805082
0.00009407 0.74989819 0.07802359
0.75008714 0.24996172 0.07800172
0.75005431 0.00004719 0.07800491
0.49993253 0.25006036 0.07801830
0.00000297 0.00004596 0.07800175
0.33261921 0.33310386 0.15608149
0.08422486 0.58203205 0.15628717
0.08447908 0.33349167 0.15655487
0.83364654 0.58292095 0.15566069
0.58412610 0.08295427 0.15543992
0.58403953 0.83280611 0.15558628
0.33397151 0.08240240 0.15557336
0.83406590 0.83290852 0.15541333
0.58391308 0.58255311 0.15570708
0.58456260 0.33216739 0.15523327
0.33382460 0.58326117 0.15546150
0.83420875 0.33257413 0.15542984
0.33370890 0.83278350 0.15563720
0.08350936 0.08305355 0.15541266
0.08331003 0.83320434 0.15534026
0.83389632 0.08276282 0.15580583
0.42000598 0.41516986 0.23346060
0.41973879 0.16300229 0.23450244
0.16791813 0.41466562 0.23692740
0.66822474 0.16506297 0.23520680
0.16773335 0.66746840 0.23445370
0.91759884 0.91559481 0.23497642
0.91584375 0.66706906 0.23473500
0.66796932 0.91524113 0.23487693
0.16798006 0.16312639 0.23458620
0.91558614 0.41564887 0.23473080
0.91759415 0.16533175 0.23495689
0.66804955 0.41535227 0.23503750
0.41808509 0.91468881 0.23491760
0.41797464 0.66562936 0.23533491
0.16771811 0.91529519 0.23485679
0.66724875 0.66560981 0.23500574
0.47466476 0.35229147 0.33095213
0.39589161 0.50939974 0.31838652
0.25160534 0.43100400 0.32327884
0.08602540 0.51044900 0.32085419
0.39021678 0.44075401 0.33795963
0.16959024 0.42163912 0.31381630
0.53178308 0.46569935 0.40377059
0.28214617 0.59646518 0.43097493
0.39897380 0.47224635 0.41019117
position of ions in cartesian coordinates (Angst):
11.08742855 6.40134926 29.04917416
9.70159499 8.80167495 29.04917184
8.31578682 6.40132813 29.04928253
6.92989294 8.80167591 29.04894610
12.47309726 4.00083557 29.04889642
11.08704113 1.60029567 29.04870787
9.70156578 4.00093763 29.04889352
2.77212601 1.60039648 29.04890862
15.24507021 8.80206007 29.04891298
13.85917340 6.40161599 29.04901583
12.47334604 8.80172756 29.04885923
5.54408106 6.40153063 29.04920292
8.31607303 1.60036730 29.04879793
6.93012865 4.00088300 29.04915528
5.54426089 1.60039341 29.04899229
4.15820054 4.00095213 29.04867998
12.47310557 7.20101826 2.26629454
11.08756869 4.80124005 2.26621901
9.70156079 7.20124860 2.26694009
2.77303336 4.80026386 2.26791422
5.54368315 0.00013922 2.26619112
4.15775785 2.40148277 2.26758476
2.77251161 0.00018761 2.26608391
1.38756406 2.40120471 2.26696478
8.31579447 4.80134586 2.26619635
6.93011867 7.20128403 2.26622337
5.54298639 4.80042949 2.26756443
4.15806606 7.20017525 2.26677333
9.70179140 2.40001671 2.26613795
8.31603872 0.00045310 2.26623063
6.92889906 2.40096381 2.26661964
0.00028771 0.00044129 2.26613882
5.53426051 3.19830905 4.53454344
4.16025816 5.58840229 4.54051894
2.78530551 3.20203262 4.54829627
12.47394895 5.59693709 4.52231819
6.93600050 0.79648850 4.51590429
11.09180688 7.99621871 4.52015640
4.15950231 0.79118970 4.51978104
13.86439195 7.99720201 4.51513179
9.70313995 5.59340526 4.52366593
8.32234040 3.18931750 4.50990061
6.93435908 5.60020373 4.51653124
11.09239704 3.19322283 4.51561144
8.31629088 7.99600162 4.52163575
1.38626312 0.79744174 4.51511232
5.54247656 8.00004233 4.51300893
9.70411666 0.79465028 4.52653486
6.95803765 3.98626879 6.78259307
5.55719703 1.56507253 6.81286104
4.16036964 3.98142731 6.88331197
8.32355918 1.58485822 6.83332439
5.55972057 6.40872257 6.81144502
15.24888061 8.79111748 6.82663130
13.85173204 6.40488829 6.81961747
12.47930248 8.78772161 6.82374087
2.76666111 1.56626408 6.81529447
12.45514069 3.99086802 6.81949545
11.08978286 1.58743892 6.82606391
9.70908309 3.98802021 6.82840582
9.70579925 8.78241849 6.82492244
8.32392610 6.39106495 6.83704630
6.93336702 8.78824067 6.82315576
11.08749485 6.39087724 6.82748312
7.21547087 3.38253960 9.61495698
7.21304267 4.89102047 9.24989572
5.17877236 4.13830087 9.39202941
3.78340351 4.90109498 9.32158748
6.76959223 4.23191595 9.81854174
4.21756541 4.04838363 9.11711982
8.47740688 4.47142956 11.73050873
6.43460127 5.72698252 12.52086037
7.04125664 4.53429082 11.91704206
--------------------------------------------------------------------------------------------------------
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 4766 (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) : 0.4221545E+04 (-0.2538629E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.165489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792591
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -400453.21617230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32872074
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00100142
eigenvalues EBANDS = 2458.51223270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.54478041 eV
energy without entropy = 4221.54377898 energy(sigma->0) = 4221.54444660
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4326236E+04 (-0.3931118E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.165489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792591
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -400453.21617230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32872074
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00280687
eigenvalues EBANDS = -1867.72012536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.69138595 eV
energy without entropy = -104.68857908 energy(sigma->0) = -104.69045033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3215243E+03 (-0.3010725E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.165489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792591
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -400453.21617230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32872074
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01144940
eigenvalues EBANDS = -2189.25864358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.21564790 eV
energy without entropy = -426.22709730 energy(sigma->0) = -426.21946437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.8499218E+01 (-0.8341318E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.165489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792591
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -400453.21617230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32872074
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01474284
eigenvalues EBANDS = -2197.76115539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.71486627 eV
energy without entropy = -434.72960911 energy(sigma->0) = -434.71978055
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2865498E+00 (-0.2858672E+00)
number of electron 674.0000014 magnetization 69.8826884
augmentation part 188.3849015 magnetization 53.6292257
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14403.165489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10085E+02 rms(broyden)= 0.10085E+02
rms(prec ) = 0.10158E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792591
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -400453.21617230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.32872074
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01478855
eigenvalues EBANDS = -2198.04775092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.00141609 eV
energy without entropy = -435.01620464 energy(sigma->0) = -435.00634560
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9697
total energy-change (2. order) : 0.4598264E+02 (-0.1068196E+02)
number of electron 674.0000016 magnetization 67.1775305
augmentation part 199.6007057 magnetization 51.2217522
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.905386 electrons x Angstroem
Tr[quadrupol] -14389.183230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023981 eV
added-field ion interaction 19.110383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73738E+01 rms(broyden)= 0.73732E+01
rms(prec ) = 0.79503E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8720
0.8720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.73858402
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399605.37518451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.67200725
PAW double counting = 52168.26309474 -50460.46742768
entropy T*S EENTRO = -0.00142042
eigenvalues EBANDS = -2934.26757354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.01877190 eV
energy without entropy = -389.01735148 energy(sigma->0) = -389.01829843
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11503
total energy-change (2. order) :-0.4571774E+03 (-0.4913360E+02)
number of electron 674.0000013 magnetization 65.6678171
augmentation part 181.0047617 magnetization 44.4143914
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -7.028351 electrons x Angstroem
Tr[quadrupol] -14409.832923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.445123 eV
added-field ion interaction -127.380701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15359E+02 rms(broyden)= 0.15358E+02
rms(prec ) = 0.20747E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5883
1.0328 0.1439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1224.82635835
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -400490.51802205
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.61243992
PAW double counting = 55953.21856386 -54277.02599757
entropy T*S EENTRO = 0.00745093
eigenvalues EBANDS = -2318.73613506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.19619338 eV
energy without entropy = -846.20364430 energy(sigma->0) = -846.19867702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9944
total energy-change (2. order) : 0.3496378E+03 (-0.1152518E+02)
number of electron 674.0000015 magnetization 62.7585554
augmentation part 195.3988715 magnetization 50.6120729
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.600899 electrons x Angstroem
Tr[quadrupol] -14407.254785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.074977 eV
added-field ion interaction 38.567367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91374E+01 rms(broyden)= 0.91371E+01
rms(prec ) = 0.10254E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6247
1.3856 0.3331 0.1552
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.14457197
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -400261.92313910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.10124514
PAW double counting = 57917.83031134 -56266.30847241
entropy T*S EENTRO = -0.00758831
eigenvalues EBANDS = -2339.81450538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.55842850 eV
energy without entropy = -496.55084020 energy(sigma->0) = -496.55589907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10154
total energy-change (2. order) : 0.7784154E+02 (-0.6864581E+01)
number of electron 674.0000015 magnetization 59.9097725
augmentation part 199.7723910 magnetization 49.3464542
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.797725 electrons x Angstroem
Tr[quadrupol] -14386.904603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018617 eV
added-field ion interaction -23.978235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59146E+01 rms(broyden)= 0.59143E+01
rms(prec ) = 0.79812E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
1.7295 0.6627 0.3660 0.1204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.65533056
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399632.61375989
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.24160226
PAW double counting = 60760.33692231 -59139.78767896
entropy T*S EENTRO = -0.02667795
eigenvalues EBANDS = -2802.94177095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -418.71688437 eV
energy without entropy = -418.69020643 energy(sigma->0) = -418.70799172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) : 0.3876255E+02 (-0.3972738E+01)
number of electron 674.0000015 magnetization 58.0354514
augmentation part 200.0852706 magnetization 42.7893490
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.146113 electrons x Angstroem
Tr[quadrupol] -14411.755099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.134742 eV
added-field ion interaction -64.508486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36023E+01 rms(broyden)= 0.36022E+01
rms(prec ) = 0.49230E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7069
1.8945 0.5813 0.5813 0.3544 0.1230
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.00895384
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -400217.86422352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.55460335
PAW double counting = 61439.05432589 -59813.11601767
entropy T*S EENTRO = 0.00037244
eigenvalues EBANDS = -2147.01149237
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.95432980 eV
energy without entropy = -379.95470224 energy(sigma->0) = -379.95445395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10299
total energy-change (2. order) :-0.2345823E+01 (-0.1937100E+01)
number of electron 674.0000016 magnetization 56.4732265
augmentation part 200.4862333 magnetization 40.1383761
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.483495 electrons x Angstroem
Tr[quadrupol] -14418.554209
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006839 eV
added-field ion interaction -17.418145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40530E+01 rms(broyden)= 0.40523E+01
rms(prec ) = 0.51549E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6747
2.1416 0.6215 0.4542 0.4542 0.1237 0.2531
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.22719846
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -400336.74840271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.33429855
PAW double counting = 62058.29858060 -60435.72454546
entropy T*S EENTRO = -0.01119123
eigenvalues EBANDS = -2074.09523875
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.30015231 eV
energy without entropy = -382.28896108 energy(sigma->0) = -382.29642190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9954
total energy-change (2. order) : 0.8082012E+01 (-0.5559958E+00)
number of electron 674.0000015 magnetization 55.5078994
augmentation part 200.6078746 magnetization 39.7892646
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.028666 electrons x Angstroem
Tr[quadrupol] -14412.632074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000024 eV
added-field ion interaction -1.203759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26156E+01 rms(broyden)= 0.26155E+01
rms(prec ) = 0.32604E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6565
2.0531 0.5327 0.5327 0.5449 0.5449 0.1235 0.2638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.44839895
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -400212.49873743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.40446255
PAW double counting = 62718.48651726 -61103.31348918
entropy T*S EENTRO = -0.00402131
eigenvalues EBANDS = -2197.16041901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.21813993 eV
energy without entropy = -374.21411863 energy(sigma->0) = -374.21679950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) : 0.1296483E+01 (-0.3385181E+00)
number of electron 674.0000015 magnetization 54.6099393
augmentation part 201.0271751 magnetization 38.5115606
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.359825 electrons x Angstroem
Tr[quadrupol] -14405.314267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003788 eV
added-field ion interaction 18.330756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18831E+01 rms(broyden)= 0.18830E+01
rms(prec ) = 0.23058E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6310
2.0598 0.6815 0.6815 0.4511 0.4511 0.1235 0.3390 0.2603
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.97915011
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -400035.19674191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63946496
PAW double counting = 62428.48501828 -60811.27800606
entropy T*S EENTRO = -0.00498169
eigenvalues EBANDS = -2393.96470872
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.92165679 eV
energy without entropy = -372.91667511 energy(sigma->0) = -372.91999623
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10258
total energy-change (2. order) :-0.1604664E+01 (-0.1574298E+00)
number of electron 674.0000015 magnetization 52.6319013
augmentation part 201.0775977 magnetization 37.2080751
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.486478 electrons x Angstroem
Tr[quadrupol] -14400.792133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006923 eV
added-field ion interaction 23.331469 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12507E+01 rms(broyden)= 0.12507E+01
rms(prec ) = 0.13120E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6601
2.1252 0.8900 0.8900 0.5562 0.4342 0.4342 0.1235 0.2801 0.2079
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.97672716
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399939.27568323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.75793952
PAW double counting = 62419.13272859 -60801.89264908
entropy T*S EENTRO = -0.01164361
eigenvalues EBANDS = -2493.63288881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.52632122 eV
energy without entropy = -374.51467760 energy(sigma->0) = -374.52244001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10427
total energy-change (2. order) :-0.6503437E+01 (-0.1396053E+00)
number of electron 674.0000015 magnetization 50.4523698
augmentation part 201.0753235 magnetization 35.1653347
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.609129 electrons x Angstroem
Tr[quadrupol] -14396.033936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010855 eV
added-field ion interaction 25.579004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16247E+01 rms(broyden)= 0.16246E+01
rms(prec ) = 0.19638E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6533
2.0511 0.9517 0.9517 0.5893 0.5893 0.4070 0.4070 0.1235 0.2524 0.2099
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.22033104
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399862.66304979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.58841537
PAW double counting = 62611.22093603 -60995.27396896
entropy T*S EENTRO = -0.01463713
eigenvalues EBANDS = -2573.52693284
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.02975803 eV
energy without entropy = -381.01512090 energy(sigma->0) = -381.02487899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10613
total energy-change (2. order) :-0.2584639E+01 (-0.1565670E+00)
number of electron 674.0000015 magnetization 47.9513578
augmentation part 200.5542559 magnetization 32.5018864
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.631945 electrons x Angstroem
Tr[quadrupol] -14397.280196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011683 eV
added-field ion interaction 20.880647 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11699E+01 rms(broyden)= 0.11698E+01
rms(prec ) = 0.13795E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6905
1.7161 1.7161 0.9227 0.7337 0.7337 0.4324 0.4324 0.1235 0.2943 0.2943
0.1964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.52114605
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399924.27258528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.01451506
PAW double counting = 62601.66753098 -60983.31540122
entropy T*S EENTRO = -0.01433755
eigenvalues EBANDS = -2510.63441321
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61439692 eV
energy without entropy = -383.60005937 energy(sigma->0) = -383.60961774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11164
total energy-change (2. order) :-0.5294823E+01 (-0.2039799E+00)
number of electron 674.0000015 magnetization 45.7395761
augmentation part 200.1548705 magnetization 30.8646485
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.541265 electrons x Angstroem
Tr[quadrupol] -14399.107708
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008571 eV
added-field ion interaction 16.269483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84783E+00 rms(broyden)= 0.84779E+00
rms(prec ) = 0.88510E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
1.9279 1.9279 0.9500 0.6811 0.6811 0.6754 0.3836 0.3836 0.1235 0.2712
0.2340 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.91309425
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399983.01837884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.23775691
PAW double counting = 62461.15591250 -60839.89424313
entropy T*S EENTRO = -0.00676053
eigenvalues EBANDS = -2451.71574930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.90921989 eV
energy without entropy = -388.90245936 energy(sigma->0) = -388.90696638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) :-0.2715280E+01 (-0.6417317E-01)
number of electron 674.0000015 magnetization 43.8122812
augmentation part 200.1970244 magnetization 29.5001367
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.641937 electrons x Angstroem
Tr[quadrupol] -14397.891281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012055 eV
added-field ion interaction 19.295523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61538E+00 rms(broyden)= 0.61537E+00
rms(prec ) = 0.63903E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
2.0084 2.0084 0.9705 0.6833 0.6833 0.7413 0.4211 0.4211 0.1235 0.3839
0.2601 0.2601 0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.93564995
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399958.57954532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.26229402
PAW double counting = 62462.22350387 -60841.40575041
entropy T*S EENTRO = -0.00799585
eigenvalues EBANDS = -2479.47180450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.62449998 eV
energy without entropy = -391.61650414 energy(sigma->0) = -391.62183470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.2749127E+01 (-0.5767336E-01)
number of electron 674.0000015 magnetization 41.3437696
augmentation part 200.3241362 magnetization 27.7972055
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.782940 electrons x Angstroem
Tr[quadrupol] -14396.637695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017933 eV
added-field ion interaction 39.885774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68121E+00 rms(broyden)= 0.68120E+00
rms(prec ) = 0.75260E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7206
2.1656 2.1656 0.8889 0.8889 0.7372 0.7372 0.6086 0.4100 0.4100 0.1235
0.2661 0.2661 0.1940 0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.52002294
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399909.38200832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.28718923
PAW double counting = 62448.49024768 -60828.35563840
entropy T*S EENTRO = -0.00890535
eigenvalues EBANDS = -2549.34368256
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.37362653 eV
energy without entropy = -394.36472118 energy(sigma->0) = -394.37065808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11312
total energy-change (2. order) :-0.2700177E+01 (-0.7383171E-01)
number of electron 674.0000015 magnetization 38.8080270
augmentation part 200.4533009 magnetization 26.3329122
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.928291 electrons x Angstroem
Tr[quadrupol] -14395.144580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025210 eV
added-field ion interaction 50.060133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68821E+00 rms(broyden)= 0.68820E+00
rms(prec ) = 0.76495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7276
2.2699 2.2699 1.0642 1.0642 0.7157 0.7157 0.5774 0.4061 0.4061 0.3776
0.1235 0.2671 0.2556 0.2100 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.68710540
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399864.69094004
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.49851601
PAW double counting = 62370.18559527 -60750.01117108
entropy T*S EENTRO = -0.01431844
eigenvalues EBANDS = -2605.14773864
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.07380329 eV
energy without entropy = -397.05948485 energy(sigma->0) = -397.06903048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11357
total energy-change (2. order) :-0.2396052E+01 (-0.6456889E-01)
number of electron 674.0000015 magnetization 35.9916794
augmentation part 200.4579962 magnetization 24.5077941
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.016071 electrons x Angstroem
Tr[quadrupol] -14394.660187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030203 eV
added-field ion interaction 57.825405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62913E+00 rms(broyden)= 0.62912E+00
rms(prec ) = 0.68348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7710
2.3938 2.3938 1.3586 1.3586 0.6855 0.6855 0.6367 0.6367 0.4002 0.4002
0.1235 0.3485 0.2595 0.2595 0.1932 0.2018
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.44738430
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399846.65351672
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.94113916
PAW double counting = 62280.10494299 -60659.38388425
entropy T*S EENTRO = -0.01580446
eigenvalues EBANDS = -2632.32926479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.46985552 eV
energy without entropy = -399.45405106 energy(sigma->0) = -399.46458737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11589
total energy-change (2. order) :-0.2669742E+01 (-0.6420382E-01)
number of electron 674.0000015 magnetization 30.9586393
augmentation part 200.3519360 magnetization 20.4935152
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.017638 electrons x Angstroem
Tr[quadrupol] -14394.325255
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030296 eV
added-field ion interaction 51.842115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62251E+00 rms(broyden)= 0.62250E+00
rms(prec ) = 0.69025E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8498
3.6414 2.3770 1.5268 1.5268 0.6986 0.6986 0.6762 0.6762 0.4830 0.4041
0.4041 0.1235 0.2992 0.2593 0.2567 0.1929 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.46400093
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399848.06879003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.01831668
PAW double counting = 62226.53527921 -60605.44727711
entropy T*S EENTRO = -0.01633071
eigenvalues EBANDS = -2626.04394515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.13959794 eV
energy without entropy = -402.12326723 energy(sigma->0) = -402.13415437
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12797
total energy-change (2. order) :-0.4092308E+01 (-0.1506600E+00)
number of electron 674.0000015 magnetization 25.7978926
augmentation part 200.1663702 magnetization 17.5545024
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.938804 electrons x Angstroem
Tr[quadrupol] -14394.716904
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025784 eV
added-field ion interaction 45.025004 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68997E+00 rms(broyden)= 0.68995E+00
rms(prec ) = 0.77860E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8799
4.5521 2.4808 1.5599 1.5599 0.7078 0.7078 0.6746 0.6746 0.5629 0.3994
0.3994 0.1235 0.3193 0.2570 0.2570 0.2151 0.1934 0.1934
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.65140198
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399858.77169184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.99078838
PAW double counting = 62136.46496834 -60514.91683054
entropy T*S EENTRO = -0.02919418
eigenvalues EBANDS = -2610.04049633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.23190597 eV
energy without entropy = -406.20271178 energy(sigma->0) = -406.22217457
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12685
total energy-change (2. order) :-0.2971874E+01 (-0.1234832E+00)
number of electron 674.0000015 magnetization 24.7259366
augmentation part 200.0659105 magnetization 18.8369017
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.863560 electrons x Angstroem
Tr[quadrupol] -14397.274828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021816 eV
added-field ion interaction 72.334600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59677E+00 rms(broyden)= 0.59676E+00
rms(prec ) = 0.63068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8344
4.5057 2.4646 1.5516 1.5516 0.7072 0.7072 0.6724 0.6724 0.5743 0.3993
0.3993 0.1235 0.3212 0.2573 0.2573 0.2240 0.1930 0.1973 0.0747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.96496547
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399870.76768666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.67016948
PAW double counting = 62012.63330615 -60390.45379680
entropy T*S EENTRO = -0.02817950
eigenvalues EBANDS = -2626.64170653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.20378015 eV
energy without entropy = -409.17560065 energy(sigma->0) = -409.19438698
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10569
total energy-change (2. order) :-0.7978787E+00 (-0.7025694E-02)
number of electron 674.0000015 magnetization 25.6852723
augmentation part 200.0409458 magnetization 20.3222261
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.859927 electrons x Angstroem
Tr[quadrupol] -14398.384709
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021633 eV
added-field ion interaction 87.424444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55621E+00 rms(broyden)= 0.55621E+00
rms(prec ) = 0.57512E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8335
4.6015 2.4374 1.5231 1.5231 0.6107 0.7083 0.7083 0.6674 0.6674 0.6273
0.3979 0.3979 0.1235 0.3338 0.2582 0.2582 0.2543 0.1972 0.1929 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1441.05499286
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399874.38264903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.97038776
PAW double counting = 61989.15812448 -60366.85849123
entropy T*S EENTRO = -0.02581237
eigenvalues EBANDS = -2638.33735952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00165881 eV
energy without entropy = -409.97584644 energy(sigma->0) = -409.99305468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) : 0.4290574E+00 (-0.3199922E-02)
number of electron 674.0000015 magnetization 27.2751281
augmentation part 200.0621576 magnetization 21.3610766
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.913638 electrons x Angstroem
Tr[quadrupol] -14398.607455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024420 eV
added-field ion interaction 101.062797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53578E+00 rms(broyden)= 0.53578E+00
rms(prec ) = 0.54615E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8470
4.5131 2.4105 1.5184 1.4955 1.4955 0.7098 0.7098 0.6787 0.6787 0.6085
0.3954 0.3954 0.1235 0.3383 0.3383 0.2969 0.2588 0.2540 0.2015 0.1928
0.1745
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1454.69055929
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399870.83374744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.31787875
PAW double counting = 62000.90353031 -60378.64078298
entropy T*S EENTRO = -0.03092574
eigenvalues EBANDS = -2655.39826183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57260140 eV
energy without entropy = -409.54167566 energy(sigma->0) = -409.56229282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) : 0.5284588E+00 (-0.5481231E-02)
number of electron 674.0000015 magnetization 32.3955510
augmentation part 200.0912598 magnetization 25.4912468
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.915914 electrons x Angstroem
Tr[quadrupol] -14396.463592
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024542 eV
added-field ion interaction 65.789032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50004E+00 rms(broyden)= 0.50003E+00
rms(prec ) = 0.51021E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9268
4.5212 3.4921 2.2751 1.4491 1.4491 0.7123 0.7123 0.7421 0.7421 0.6305
0.6305 0.4011 0.4011 0.4424 0.1235 0.3241 0.2629 0.2629 0.2482 0.1929
0.2005 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.41667210
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399864.65454027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79203320
PAW double counting = 62013.27764068 -60391.00179844
entropy T*S EENTRO = -0.03322698
eigenvalues EBANDS = -2626.26007108
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.04414255 eV
energy without entropy = -409.01091557 energy(sigma->0) = -409.03306689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13469
total energy-change (2. order) : 0.1134674E+01 (-0.2761333E-01)
number of electron 674.0000015 magnetization 36.3157377
augmentation part 200.1156847 magnetization 26.7635591
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.018870 electrons x Angstroem
Tr[quadrupol] -14394.437942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030369 eV
added-field ion interaction 51.904859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52438E+00 rms(broyden)= 0.52437E+00
rms(prec ) = 0.53952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9940
5.2831 4.6071 2.3640 1.4317 1.4317 0.7101 0.7101 0.8018 0.8018 0.6538
0.6538 0.5485 0.3989 0.3989 0.1235 0.3408 0.2732 0.2732 0.2459 0.2459
0.1929 0.2006 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.52667173
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399854.11784086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.10615359
PAW double counting = 62091.82038051 -60469.86819584
entropy T*S EENTRO = -0.01196571
eigenvalues EBANDS = -2622.78382009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.90946844 eV
energy without entropy = -407.89750273 energy(sigma->0) = -407.90547987
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12867
total energy-change (2. order) : 0.2385319E+00 (-0.1487360E-01)
number of electron 674.0000015 magnetization 36.7537131
augmentation part 200.1188730 magnetization 26.2714260
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.097941 electrons x Angstroem
Tr[quadrupol] -14393.361877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035266 eV
added-field ion interaction 52.657210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67828E+00 rms(broyden)= 0.67827E+00
rms(prec ) = 0.69596E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9216
4.7799 4.2431 2.3089 1.4281 1.4281 0.7107 0.7107 0.7965 0.7965 0.6534
0.6534 0.5436 0.3991 0.3991 0.1971 0.1235 0.3415 0.2732 0.2732 0.2473
0.2473 0.1929 0.2005 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.27412628
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399841.00360322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.78507049
PAW double counting = 62106.83406583 -60484.84699754
entropy T*S EENTRO = 0.00103949
eigenvalues EBANDS = -2637.13378609
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.67093650 eV
energy without entropy = -407.67197599 energy(sigma->0) = -407.67128300
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) :-0.2119663E+00 (-0.6636582E-03)
number of electron 674.0000015 magnetization 24.4870451
augmentation part 200.1214101 magnetization 13.9575631
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 1.105994 electrons x Angstroem
Tr[quadrupol] -14392.644931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035785 eV
added-field ion interaction 43.143838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69678E+00 rms(broyden)= 0.69678E+00
rms(prec ) = 0.71366E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9528
7.0471 2.2896 1.6561 1.6561 1.4501 1.4501 0.8979 0.8979 0.7073 0.7073
0.7627 0.5882 0.5882 0.3980 0.3980 0.3693 0.1235 0.3062 0.2623 0.2535
0.2530 0.2006 0.1722 0.1927 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.76023433
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399839.00332061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.60020019
PAW double counting = 62108.39953099 -60486.40453422
entropy T*S EENTRO = 0.00157480
eigenvalues EBANDS = -2629.65573654
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.88290282 eV
energy without entropy = -407.88447762 energy(sigma->0) = -407.88342775
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16887
total energy-change (2. order) :-0.4488449E+01 (-0.1808111E+00)
number of electron 674.0000015 magnetization 18.0393802
augmentation part 200.0338795 magnetization 11.6069422
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.706197 electrons x Angstroem
Tr[quadrupol] -14396.987056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014590 eV
added-field ion interaction 25.441109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54635E+00 rms(broyden)= 0.54632E+00
rms(prec ) = 0.56919E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0806
10.0115 2.2711 1.8905 1.8905 1.5011 1.5011 1.0854 1.0854 0.7060 0.7060
0.6466 0.6466 0.5844 0.3988 0.3988 0.4617 0.1235 0.3489 0.3066 0.2620
0.2620 0.2479 0.1720 0.2006 0.1929 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.07870126
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399897.57804300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.29714571
PAW double counting = 61967.33580187 -60344.96627112
entropy T*S EENTRO = -0.02975006
eigenvalues EBANDS = -2553.92808470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.37135180 eV
energy without entropy = -412.34160174 energy(sigma->0) = -412.36143511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16175
total energy-change (2. order) :-0.1424423E+01 (-0.6174404E-01)
number of electron 674.0000015 magnetization 12.2499691
augmentation part 199.9703457 magnetization 8.3722049
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.407992 electrons x Angstroem
Tr[quadrupol] -14399.136809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004870 eV
added-field ion interaction 0.090644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62072E+00 rms(broyden)= 0.62070E+00
rms(prec ) = 0.66544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1454
12.2664 2.1474 1.8815 1.8815 1.6294 1.6294 1.1041 1.1041 0.7070 0.7070
0.6819 0.6819 0.5190 0.5190 0.3987 0.3987 0.1235 0.3647 0.3647 0.2874
0.2612 0.2612 0.2489 0.2005 0.1720 0.1928 0.1906
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73795595
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399934.97599144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10014362
PAW double counting = 61899.84942217 -60277.37153062
entropy T*S EENTRO = -0.01913676
eigenvalues EBANDS = -2491.53578608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.79577492 eV
energy without entropy = -413.77663816 energy(sigma->0) = -413.78939600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15252
total energy-change (2. order) :-0.8170546E+00 (-0.2383706E-01)
number of electron 674.0000015 magnetization 7.3090678
augmentation part 199.9302939 magnetization 5.2941150
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.244212 electrons x Angstroem
Tr[quadrupol] -14402.840732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001745 eV
added-field ion interaction 11.712387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53933E+00 rms(broyden)= 0.53932E+00
rms(prec ) = 0.58223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2094
14.8613 2.0570 1.8585 1.8585 1.6538 1.6538 1.0894 1.0894 0.7091 0.7091
0.7378 0.7378 0.5450 0.5450 0.3980 0.3980 0.4306 0.3664 0.1235 0.2936
0.2629 0.2542 0.2542 0.2222 0.2005 0.1721 0.1929 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.36282398
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399968.50203765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.21028709
PAW double counting = 61900.29094985 -60278.20437084
entropy T*S EENTRO = 0.00345620
eigenvalues EBANDS = -2469.19308645
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.61282956 eV
energy without entropy = -414.61628577 energy(sigma->0) = -414.61398163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14234
total energy-change (2. order) :-0.6621742E+00 (-0.1238140E-01)
number of electron 674.0000015 magnetization 4.8122515
augmentation part 199.9371880 magnetization 3.5240516
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.037429 electrons x Angstroem
Tr[quadrupol] -14404.714307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000041 eV
added-field ion interaction 1.013373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34337E+00 rms(broyden)= 0.34336E+00
rms(prec ) = 0.36783E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2243
16.1936 2.0307 1.9878 1.9878 1.5250 1.5250 1.0912 1.0912 0.7103 0.7103
0.7706 0.7706 0.5431 0.5431 0.3965 0.3965 0.1235 0.3464 0.3464 0.3458
0.3458 0.2627 0.2627 0.2465 0.1720 0.2014 0.1929 0.1980 0.1874
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66551423
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399990.95158563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.44999976
PAW double counting = 61891.77980238 -60269.99844813
entropy T*S EENTRO = 0.01225286
eigenvalues EBANDS = -2435.65168750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.27500379 eV
energy without entropy = -415.28725664 energy(sigma->0) = -415.27908807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12019
total energy-change (2. order) :-0.2277333E+00 (-0.3420813E-02)
number of electron 674.0000015 magnetization 4.7341198
augmentation part 199.9603241 magnetization 3.8885908
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.003974 electrons x Angstroem
Tr[quadrupol] -14405.739380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.226160 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30228E+00 rms(broyden)= 0.30228E+00
rms(prec ) = 0.34240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2183
16.4809 1.9371 1.9280 1.9280 1.5822 1.5822 1.0815 1.0815 0.8211 0.8211
0.7041 0.7041 0.6084 0.6084 0.5520 0.5520 0.3988 0.3988 0.3597 0.1235
0.3196 0.2781 0.2612 0.2612 0.2482 0.2005 0.1928 0.1918 0.1714 0.1714
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.42602102
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399998.95934938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16047127
PAW double counting = 61888.23736820 -60266.62964043
entropy T*S EENTRO = 0.00923869
eigenvalues EBANDS = -2426.16599470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.50273709 eV
energy without entropy = -415.51197578 energy(sigma->0) = -415.50581665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10684
total energy-change (2. order) :-0.1412044E+00 (-0.1112890E-02)
number of electron 674.0000015 magnetization 4.7983985
augmentation part 199.9856669 magnetization 3.9902603
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.007942 electrons x Angstroem
Tr[quadrupol] -14405.537587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.570475 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27382E+00 rms(broyden)= 0.27382E+00
rms(prec ) = 0.31228E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2749
17.8908 2.1516 2.1516 1.6791 1.6791 1.3832 1.3832 1.3976 0.9708 0.9708
0.7066 0.7066 0.6844 0.6844 0.5540 0.5540 0.3983 0.3983 0.4033 0.3863
0.1235 0.3019 0.2701 0.2603 0.2603 0.2470 0.2005 0.1928 0.1902 0.1719
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22265463
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399990.80156741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.94369009
PAW double counting = 61913.12544685 -60291.75905099
entropy T*S EENTRO = 0.00767058
eigenvalues EBANDS = -2434.80193348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64394148 eV
energy without entropy = -415.65161206 energy(sigma->0) = -415.64649834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11778
total energy-change (2. order) :-0.3001024E+00 (-0.2778115E-02)
number of electron 674.0000015 magnetization 3.1870498
augmentation part 200.0211173 magnetization 2.4052311
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.008680 electrons x Angstroem
Tr[quadrupol] -14405.244674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.675297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19713E+00 rms(broyden)= 0.19712E+00
rms(prec ) = 0.21133E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3418
20.3846 2.4552 2.4552 1.6154 1.6154 1.3971 1.3971 1.3675 0.9218 0.9218
0.7072 0.7072 0.7420 0.7420 0.5766 0.5306 0.5306 0.3982 0.3982 0.1235
0.3678 0.3289 0.3083 0.2625 0.2625 0.2518 0.2467 0.2005 0.1928 0.1904
0.1719 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.97688292
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399974.92725789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42079243
PAW double counting = 61974.47705036 -60353.68758422
entropy T*S EENTRO = 0.00595613
eigenvalues EBANDS = -2448.62903180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.94404383 eV
energy without entropy = -415.94999996 energy(sigma->0) = -415.94602921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11315
total energy-change (2. order) :-0.2043078E+00 (-0.1806143E-02)
number of electron 674.0000015 magnetization 2.4046387
augmentation part 200.0475816 magnetization 1.9374463
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.046685 electrons x Angstroem
Tr[quadrupol] -14405.729523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000064 eV
added-field ion interaction -3.631888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15668E+00 rms(broyden)= 0.15668E+00
rms(prec ) = 0.17683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3609
21.4781 2.5019 2.5019 1.4000 1.4000 1.5999 1.5999 1.4841 0.9908 0.9908
0.7084 0.7084 0.7682 0.7682 0.6001 0.5592 0.5592 0.3985 0.3985 0.4568
0.1235 0.3625 0.3170 0.2911 0.2616 0.2616 0.2515 0.2442 0.2005 0.1928
0.1902 0.1719 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.02023054
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399972.55754800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.04688656
PAW double counting = 61970.24718462 -60349.63441567
entropy T*S EENTRO = 0.00542221
eigenvalues EBANDS = -2447.69526014
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14835164 eV
energy without entropy = -416.15377385 energy(sigma->0) = -416.15015905
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10592
total energy-change (2. order) :-0.1160593E+00 (-0.7934094E-03)
number of electron 674.0000015 magnetization 2.1284420
augmentation part 200.0667011 magnetization 1.8028453
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.047822 electrons x Angstroem
Tr[quadrupol] -14405.727807
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -3.720378 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14718E+00 rms(broyden)= 0.14718E+00
rms(prec ) = 0.17288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3462
21.7190 2.5489 2.5489 1.4029 1.4029 1.6097 1.6097 1.5727 1.0181 1.0181
0.7086 0.7086 0.7791 0.7791 0.5821 0.5821 0.5898 0.4844 0.3985 0.3985
0.1235 0.3427 0.3427 0.2857 0.2857 0.2611 0.2611 0.2469 0.2365 0.2005
0.1928 0.1904 0.1719 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93173681
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399965.73905726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84974247
PAW double counting = 61960.18467465 -60339.58502415
entropy T*S EENTRO = 0.00458435
eigenvalues EBANDS = -2454.33021601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26441091 eV
energy without entropy = -416.26899526 energy(sigma->0) = -416.26593902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.7273542E-01 (-0.4214658E-03)
number of electron 674.0000015 magnetization 1.9392132
augmentation part 200.0759390 magnetization 1.6629054
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.036700 electrons x Angstroem
Tr[quadrupol] -14405.462373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -2.745605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12916E+00 rms(broyden)= 0.12916E+00
rms(prec ) = 0.15057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3290
21.8372 2.6108 2.6108 1.4076 1.4076 1.6393 1.6050 1.6050 1.0249 1.0249
0.7086 0.7086 0.7847 0.7847 0.6137 0.6137 0.5683 0.3983 0.3983 0.4509
0.4509 0.3803 0.1235 0.3096 0.3096 0.2618 0.2618 0.2491 0.2434 0.1928
0.2004 0.2001 0.1900 0.1719 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.90653708
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399955.59516790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71211632
PAW double counting = 61960.96381205 -60340.38873195
entropy T*S EENTRO = 0.00419827
eigenvalues EBANDS = -2465.35905843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.33714632 eV
energy without entropy = -416.34134459 energy(sigma->0) = -416.33854575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10698
total energy-change (2. order) :-0.1036170E+00 (-0.3636348E-03)
number of electron 674.0000015 magnetization 1.5115122
augmentation part 200.0857640 magnetization 1.2703147
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.019322 electrons x Angstroem
Tr[quadrupol] -14405.115989
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000011 eV
added-field ion interaction -1.387880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10641E+00 rms(broyden)= 0.10641E+00
rms(prec ) = 0.12227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
22.2605 2.7827 2.7827 1.9873 1.4256 1.4256 1.5465 1.5465 1.0737 1.0737
0.9114 0.9114 0.7069 0.7069 0.7033 0.7033 0.5578 0.5578 0.5593 0.3983
0.3983 0.1235 0.3526 0.3526 0.3088 0.2802 0.2616 0.2616 0.2492 0.2430
0.2005 0.1928 0.1903 0.1719 0.1689 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.26429119
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399943.81863935
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.54653882
PAW double counting = 61964.93446782 -60344.39648389
entropy T*S EENTRO = 0.00358392
eigenvalues EBANDS = -2478.39367005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44076330 eV
energy without entropy = -416.44434722 energy(sigma->0) = -416.44195794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12222
total energy-change (2. order) :-0.1855469E+00 (-0.1068275E-02)
number of electron 674.0000015 magnetization 1.2536309
augmentation part 200.1130220 magnetization 1.0907519
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.036267 electrons x Angstroem
Tr[quadrupol] -14404.148412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction 2.280383 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77706E-01 rms(broyden)= 0.77705E-01
rms(prec ) = 0.87543E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3543
22.5546 2.9445 2.9445 2.1722 1.4319 1.4319 1.5881 1.5881 1.1206 1.1206
0.9650 0.9650 0.7072 0.7072 0.7144 0.7144 0.5674 0.5674 0.5621 0.3984
0.3984 0.4377 0.3641 0.1235 0.3361 0.3033 0.2761 0.2614 0.2614 0.2484
0.2417 0.2005 0.1928 0.1903 0.1719 0.1684 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93252657
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399913.67810322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23456191
PAW double counting = 61970.37120143 -60349.88461801
entropy T*S EENTRO = 0.00301382
eigenvalues EBANDS = -2512.02404090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.62631016 eV
energy without entropy = -416.62932398 energy(sigma->0) = -416.62731477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11744
total energy-change (2. order) :-0.1162531E+00 (-0.6596460E-03)
number of electron 674.0000015 magnetization 1.0606710
augmentation part 200.1372947 magnetization 0.9385035
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.097071 electrons x Angstroem
Tr[quadrupol] -14403.139489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000276 eV
added-field ion interaction 4.945120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61619E-01 rms(broyden)= 0.61616E-01
rms(prec ) = 0.71145E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
22.7109 3.3222 3.3222 1.4341 1.4341 1.8212 1.6509 1.6509 1.2772 1.2772
1.0069 1.0069 0.7075 0.7075 0.7530 0.7530 0.5995 0.5995 0.5996 0.5996
0.3984 0.3984 0.1235 0.3614 0.3614 0.3102 0.2974 0.2708 0.2614 0.2614
0.2483 0.2415 0.2005 0.1928 0.1903 0.1719 0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.59702648
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399887.70602633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02717746
PAW double counting = 61974.48273001 -60354.03529135
entropy T*S EENTRO = 0.00279268
eigenvalues EBANDS = -2540.53012043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.74256323 eV
energy without entropy = -416.74535591 energy(sigma->0) = -416.74349412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12356
total energy-change (2. order) :-0.1290414E+00 (-0.9791490E-03)
number of electron 674.0000015 magnetization 0.9846657
augmentation part 200.1629354 magnetization 0.8738380
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.193780 electrons x Angstroem
Tr[quadrupol] -14401.616942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001099 eV
added-field ion interaction 8.137351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47834E-01 rms(broyden)= 0.47832E-01
rms(prec ) = 0.57415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3728
22.7918 4.1376 2.9366 2.1029 2.1029 1.4344 1.4344 1.3663 1.3663 1.2776
0.9683 0.9683 0.7074 0.7074 0.7513 0.7513 0.7305 0.7305 0.5807 0.5807
0.4962 0.3984 0.3984 0.1235 0.3575 0.3575 0.3107 0.2964 0.2685 0.2614
0.2614 0.2484 0.2413 0.2005 0.1928 0.1903 0.1719 0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.78843452
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399852.75860259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79970000
PAW double counting = 61986.27923054 -60365.92301419
entropy T*S EENTRO = 0.00271438
eigenvalues EBANDS = -2578.47921553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87160463 eV
energy without entropy = -416.87431901 energy(sigma->0) = -416.87250942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11827
total energy-change (2. order) :-0.8770813E-01 (-0.6782981E-03)
number of electron 674.0000015 magnetization 0.7457295
augmentation part 200.1788425 magnetization 0.6164015
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.269588 electrons x Angstroem
Tr[quadrupol] -14400.115564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002126 eV
added-field ion interaction 5.690312 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42474E-01 rms(broyden)= 0.42472E-01
rms(prec ) = 0.49415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4075
22.9782 5.5887 2.5760 2.5760 2.4674 1.4339 1.4339 1.4123 1.4123 1.0982
1.0982 0.9751 0.9751 0.7074 0.7074 0.7917 0.7224 0.7224 0.5861 0.5861
0.5262 0.3984 0.3984 0.1235 0.3617 0.3617 0.3228 0.3051 0.2850 0.2618
0.2618 0.2648 0.2486 0.2412 0.2005 0.1928 0.1903 0.1719 0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.34036790
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399826.40519029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66066257
PAW double counting = 61992.64234253 -60372.33333455
entropy T*S EENTRO = 0.00249848
eigenvalues EBANDS = -2602.28580765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95931276 eV
energy without entropy = -416.96181124 energy(sigma->0) = -416.96014559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12646
total energy-change (2. order) :-0.5137797E-01 (-0.1231248E-02)
number of electron 674.0000015 magnetization 0.4924795
augmentation part 200.1884220 magnetization 0.3568088
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.335248 electrons x Angstroem
Tr[quadrupol] -14399.215642
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003288 eV
added-field ion interaction 23.080213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48101E-01 rms(broyden)= 0.48098E-01
rms(prec ) = 0.53617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4286
23.2110 6.7739 2.7947 2.7947 2.3104 1.4337 1.4337 1.4381 1.4381 1.1360
0.9855 0.9855 0.9380 0.9380 0.7075 0.7075 0.7265 0.7265 0.5989 0.5989
0.5008 0.5008 0.3984 0.3984 0.3679 0.3679 0.1235 0.3092 0.3011 0.2723
0.2611 0.2611 0.2540 0.2476 0.2413 0.2005 0.1928 0.1903 0.1719 0.1684
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.72910687
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399792.69136283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56023841
PAW double counting = 61997.62638862 -60377.34063337
entropy T*S EENTRO = 0.00239102
eigenvalues EBANDS = -2653.31596769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01069073 eV
energy without entropy = -417.01308175 energy(sigma->0) = -417.01148774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11271
total energy-change (2. order) :-0.1350990E-01 (-0.3429736E-03)
number of electron 674.0000015 magnetization 0.3274111
augmentation part 200.1888982 magnetization 0.2246079
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.372722 electrons x Angstroem
Tr[quadrupol] -14398.180415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004064 eV
added-field ion interaction 15.651622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33650E-01 rms(broyden)= 0.33649E-01
rms(prec ) = 0.36395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4412
23.3411 7.6401 2.8445 2.8445 2.3201 1.4337 1.4337 1.4866 1.4866 1.1413
1.1413 0.9750 0.9750 0.7075 0.7075 0.8775 0.7613 0.7613 0.5980 0.5980
0.5911 0.5911 0.3984 0.3984 0.1235 0.4046 0.3594 0.3594 0.3113 0.2976
0.2719 0.2613 0.2613 0.2481 0.2481 0.2413 0.2005 0.1928 0.1903 0.1719
0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.29974015
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399780.70859510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53261846
PAW double counting = 61998.33496451 -60378.03882360
entropy T*S EENTRO = 0.00240439
eigenvalues EBANDS = -2657.86565769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02420063 eV
energy without entropy = -417.02660502 energy(sigma->0) = -417.02500210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11157
total energy-change (2. order) :-0.7537638E-01 (-0.2455409E-03)
number of electron 674.0000015 magnetization 0.1279017
augmentation part 200.1855938 magnetization 0.0652767
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.369747 electrons x Angstroem
Tr[quadrupol] -14397.805273
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004000 eV
added-field ion interaction 11.113968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25392E-01 rms(broyden)= 0.25392E-01
rms(prec ) = 0.28309E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4524
23.5184 8.3095 2.8162 2.8162 2.3495 1.4334 1.4334 1.4709 1.4709 1.4081
1.4081 0.9852 0.9852 0.8461 0.8461 0.7074 0.7074 0.7025 0.7025 0.6239
0.5810 0.5810 0.5377 0.3984 0.3984 0.1235 0.3670 0.3670 0.3356 0.3100
0.2969 0.2695 0.2615 0.2615 0.2486 0.2415 0.2415 0.2005 0.1928 0.1903
0.1719 0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.76215081
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399777.77890600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45233991
PAW double counting = 62000.14886347 -60379.85777790
entropy T*S EENTRO = 0.00229098
eigenvalues EBANDS = -2656.24768651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09957702 eV
energy without entropy = -417.10186799 energy(sigma->0) = -417.10034068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11444
total energy-change (2. order) :-0.4880429E-01 (-0.2392976E-03)
number of electron 674.0000015 magnetization -0.0544313
augmentation part 200.1818241 magnetization -0.0636216
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.342718 electrons x Angstroem
Tr[quadrupol] -14398.434409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003436 eV
added-field ion interaction 23.594534 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28017E-01 rms(broyden)= 0.28016E-01
rms(prec ) = 0.33810E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4769
23.7314 9.3707 2.8621 2.8621 1.9364 1.9364 1.9139 1.4336 1.4336 1.3639
1.3639 0.9687 0.9687 1.0054 1.0054 0.7074 0.7074 0.7354 0.7354 0.6286
0.5901 0.5901 0.5380 0.3984 0.3984 0.4082 0.1235 0.3701 0.3614 0.3209
0.3075 0.2934 0.2613 0.2613 0.2697 0.2485 0.2424 0.2411 0.2005 0.1928
0.1903 0.1719 0.1684 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.24327970
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399778.08753032
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39785319
PAW double counting = 62001.79035784 -60381.51892180
entropy T*S EENTRO = 0.00214353
eigenvalues EBANDS = -2668.39471169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14838131 eV
energy without entropy = -417.15052484 energy(sigma->0) = -417.14909582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11548
total energy-change (2. order) :-0.5133313E-01 (-0.2094956E-03)
number of electron 674.0000015 magnetization -0.1255203
augmentation part 200.1767285 magnetization -0.0891406
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.331544 electrons x Angstroem
Tr[quadrupol] -14398.012373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003216 eV
added-field ion interaction 14.911639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20917E-01 rms(broyden)= 0.20916E-01
rms(prec ) = 0.23998E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4955
23.8798 8.7242 2.6939 2.1785 2.1785 2.0881 1.4208 1.4208 1.2414 1.2414
0.9972 0.9972 0.8049 0.8049 0.7597 0.7597 0.6117 0.6117 0.5298 0.5298
0.5398 0.3816 0.3816 0.1353 0.3530 0.3138 0.3138 0.1753 0.1689 0.1664
0.2024 0.1925 0.1925 0.2941 0.2686 0.2686 0.2669 0.2487 0.2429 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.56060509
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399778.50052960
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34539313
PAW double counting = 62001.01671561 -60380.73172697
entropy T*S EENTRO = 0.00217401
eigenvalues EBANDS = -2659.31149395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19971443 eV
energy without entropy = -417.20188845 energy(sigma->0) = -417.20043910
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11516
total energy-change (2. order) :-0.1984025E-01 (-0.1383019E-03)
number of electron 674.0000015 magnetization -0.0289166
augmentation part 200.1663061 magnetization 0.0212681
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.299237 electrons x Angstroem
Tr[quadrupol] -14398.694751
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002620 eV
added-field ion interaction 22.386628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13001E-01 rms(broyden)= 0.12999E-01
rms(prec ) = 0.15280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4966
23.7018 9.5021 2.7291 2.3989 2.3989 1.9103 1.4136 1.4136 1.2895 1.2895
0.9924 0.9924 0.8849 0.8849 0.7328 0.7328 0.6616 0.6616 0.5350 0.5350
0.5395 0.4017 0.3955 0.1352 0.3645 0.3378 0.3077 0.3077 0.1689 0.1751
0.1664 0.2025 0.1925 0.1925 0.2790 0.2661 0.2661 0.2693 0.2485 0.2434
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.03619014
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399786.82430634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36617940
PAW double counting = 61991.58160841 -60371.21343797
entropy T*S EENTRO = 0.00241498
eigenvalues EBANDS = -2658.58735154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21955468 eV
energy without entropy = -417.22196966 energy(sigma->0) = -417.22035967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.3712484E-01 (-0.6939874E-04)
number of electron 674.0000015 magnetization 0.0190393
augmentation part 200.1616029 magnetization 0.0443500
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.288001 electrons x Angstroem
Tr[quadrupol] -14398.883619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002427 eV
added-field ion interaction 25.842486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13324E-01 rms(broyden)= 0.13323E-01
rms(prec ) = 0.18289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4978
23.6286 10.1881 2.7909 2.5135 2.5135 1.4065 1.4065 1.6304 1.3695 1.3695
1.0183 1.0183 0.9412 0.9412 0.8184 0.7101 0.7101 0.6970 0.5357 0.5357
0.5542 0.5223 0.4029 0.3675 0.3675 0.1349 0.3143 0.3143 0.1689 0.1751
0.1664 0.2025 0.1924 0.1924 0.2971 0.2700 0.2700 0.2642 0.2558 0.2494
0.2424 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.49224116
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399788.10436168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.33939670
PAW double counting = 61990.94359542 -60370.56078171
entropy T*S EENTRO = 0.00233126
eigenvalues EBANDS = -2660.78824891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25667952 eV
energy without entropy = -417.25901078 energy(sigma->0) = -417.25745661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10741
total energy-change (2. order) :-0.2474581E-01 (-0.3625911E-04)
number of electron 674.0000015 magnetization 0.0104202
augmentation part 200.1577184 magnetization 0.0175633
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.276705 electrons x Angstroem
Tr[quadrupol] -14399.011611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002240 eV
added-field ion interaction 26.480018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11760E-01 rms(broyden)= 0.11759E-01
rms(prec ) = 0.16525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4922
23.6790 10.6101 2.8192 2.5412 2.5412 1.4006 1.4006 1.5174 1.5174 1.0328
1.0328 1.1439 1.1439 0.9748 0.9748 0.7266 0.7266 0.6712 0.5327 0.5327
0.5376 0.5376 0.5353 0.3757 0.3757 0.1358 0.3416 0.3146 0.3146 0.1753
0.1689 0.1664 0.2026 0.1926 0.1926 0.2934 0.2661 0.2661 0.2687 0.2514
0.2483 0.2423 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.12995972
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399790.54192495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32497955
PAW double counting = 61989.83254665 -60369.44011574
entropy T*S EENTRO = 0.00233787
eigenvalues EBANDS = -2659.00835668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28142533 eV
energy without entropy = -417.28376321 energy(sigma->0) = -417.28220463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9646
total energy-change (2. order) :-0.1320380E-01 (-0.1362797E-04)
number of electron 674.0000015 magnetization -0.0265979
augmentation part 200.1581547 magnetization -0.0230248
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.269009 electrons x Angstroem
Tr[quadrupol] -14399.090252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002117 eV
added-field ion interaction 26.546194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90424E-02 rms(broyden)= 0.90422E-02
rms(prec ) = 0.12889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5006
23.7006 11.0184 2.8375 2.6157 2.6157 1.4097 1.4097 1.7609 1.7609 1.2073
1.2073 1.0181 1.0181 0.9680 0.9680 0.7326 0.7326 0.7217 0.7217 0.6144
0.5276 0.5276 0.5282 0.1353 0.3812 0.3812 0.3623 0.3525 0.3126 0.3126
0.1689 0.1665 0.1753 0.2026 0.1926 0.1926 0.2922 0.2664 0.2664 0.2684
0.2486 0.2453 0.2413 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.19625897
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399791.85444278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31391054
PAW double counting = 61988.61637357 -60368.22353794
entropy T*S EENTRO = 0.00234641
eigenvalues EBANDS = -2657.76468614
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29462913 eV
energy without entropy = -417.29697554 energy(sigma->0) = -417.29541127
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10233
total energy-change (2. order) :-0.8732136E-02 (-0.1481337E-04)
number of electron 674.0000015 magnetization 0.0011203
augmentation part 200.1609416 magnetization 0.0091719
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.259795 electrons x Angstroem
Tr[quadrupol] -14399.140602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001975 eV
added-field ion interaction 25.636910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68359E-02 rms(broyden)= 0.68357E-02
rms(prec ) = 0.92576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
17.6093 8.7069 2.2876 2.2876 2.2836 2.2836 1.4826 1.4826 1.0645 1.0645
1.1829 1.1829 0.9222 0.9222 0.8533 0.6481 0.6481 0.6020 0.6020 0.4904
0.4444 0.1293 0.3956 0.3839 0.3541 0.1665 0.1690 0.1790 0.1885 0.2000
0.2130 0.3270 0.3107 0.3057 0.2879 0.2688 0.2544 0.2462 0.2420 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.28711769
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399793.13452027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30442961
PAW double counting = 61987.44873193 -60367.06181174
entropy T*S EENTRO = 0.00245534
eigenvalues EBANDS = -2655.56891207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30336127 eV
energy without entropy = -417.30581661 energy(sigma->0) = -417.30417971
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9672
total energy-change (2. order) :-0.8606974E-03 (-0.7739571E-05)
number of electron 674.0000015 magnetization 0.0203054
augmentation part 200.1626673 magnetization 0.0217703
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.256510 electrons x Angstroem
Tr[quadrupol] -14398.774044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001925 eV
added-field ion interaction 16.894173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34576E-02 rms(broyden)= 0.34571E-02
rms(prec ) = 0.38343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3625
17.9302 9.5552 2.5630 2.5630 2.1599 2.1599 1.4434 1.4434 1.0934 1.0934
1.1589 1.1589 0.9475 0.9475 0.8571 0.7186 0.6451 0.6006 0.6006 0.4779
0.4634 0.4634 0.1208 0.3781 0.3781 0.3581 0.1665 0.1690 0.1774 0.1892
0.2003 0.2120 0.3271 0.3117 0.2961 0.2808 0.2690 0.2540 0.2462 0.2417
0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.54443039
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399794.36988656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30693437
PAW double counting = 61987.50608619 -60367.12393645
entropy T*S EENTRO = 0.00252550
eigenvalues EBANDS = -2645.58952364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30422197 eV
energy without entropy = -417.30674746 energy(sigma->0) = -417.30506380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8165
total energy-change (2. order) :-0.1780746E-02 (-0.4220657E-05)
number of electron 674.0000015 magnetization 0.0018498
augmentation part 200.1615170 magnetization -0.0004377
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.251429 electrons x Angstroem
Tr[quadrupol] -14398.996660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001849 eV
added-field ion interaction 20.310369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27648E-02 rms(broyden)= 0.27646E-02
rms(prec ) = 0.35790E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3717
18.0354 9.8352 3.0011 2.5654 2.1104 2.1104 1.5126 1.5126 1.3881 1.0362
1.0362 1.0614 1.0614 0.9232 0.9232 0.8263 0.6093 0.6093 0.6138 0.6138
0.5791 0.4561 0.1212 0.4238 0.3681 0.3681 0.1665 0.1690 0.1776 0.1891
0.2003 0.2120 0.3374 0.3274 0.3096 0.2948 0.2730 0.2690 0.2540 0.2462
0.2418 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.96070199
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399795.48261413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30844928
PAW double counting = 61987.77106227 -60367.38940686
entropy T*S EENTRO = 0.00247106
eigenvalues EBANDS = -2647.89581457
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30600271 eV
energy without entropy = -417.30847378 energy(sigma->0) = -417.30682640
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7819
total energy-change (2. order) :-0.9780938E-03 (-0.3324739E-05)
number of electron 674.0000015 magnetization -0.0220512
augmentation part 200.1611195 magnetization -0.0209619
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.246074 electrons x Angstroem
Tr[quadrupol] -14399.166776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001771 eV
added-field ion interaction 22.080384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16397E-02 rms(broyden)= 0.16394E-02
rms(prec ) = 0.18116E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3746
17.9956 10.0468 3.2370 2.5816 2.0788 2.0788 1.5586 1.5586 1.7929 1.1557
1.1557 0.9719 0.9719 0.9345 0.9345 0.8568 0.7170 0.6522 0.5952 0.5952
0.5754 0.4867 0.4552 0.1138 0.4040 0.3697 0.3482 0.1749 0.1666 0.1689
0.1896 0.2002 0.2110 0.3303 0.3190 0.3104 0.2930 0.2696 0.2696 0.2536
0.2463 0.2412 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.73079480
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399796.87372849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31035044
PAW double counting = 61987.70121633 -60367.31974696
entropy T*S EENTRO = 0.00249019
eigenvalues EBANDS = -2648.27750535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30698081 eV
energy without entropy = -417.30947099 energy(sigma->0) = -417.30781087
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7587
total energy-change (2. order) :-0.8349578E-03 (-0.3033738E-05)
number of electron 674.0000015 magnetization -0.0279412
augmentation part 200.1614206 magnetization -0.0209384
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.242645 electrons x Angstroem
Tr[quadrupol] -14398.908562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001722 eV
added-field ion interaction 15.980998 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19497E-02 rms(broyden)= 0.19494E-02
rms(prec ) = 0.21305E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
18.0078 10.1879 3.4861 2.5563 2.1434 2.0687 2.0687 1.5510 1.5510 1.0105
1.0105 1.1468 1.1468 0.9389 0.9389 0.9698 0.8572 0.6027 0.6027 0.6091
0.6091 0.5435 0.4737 0.1113 0.3966 0.3966 0.3574 0.3574 0.1666 0.1689
0.1750 0.1890 0.2027 0.2015 0.3282 0.3133 0.2937 0.2896 0.2690 0.2597
0.2536 0.2463 0.2416 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.63145731
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399797.66847915
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31028315
PAW double counting = 61987.79721895 -60367.41804696
entropy T*S EENTRO = 0.00247067
eigenvalues EBANDS = -2641.38186798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30781576 eV
energy without entropy = -417.31028643 energy(sigma->0) = -417.30863932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7082
total energy-change (2. order) :-0.6641757E-03 (-0.1756566E-05)
number of electron 674.0000015 magnetization -0.0123414
augmentation part 200.1614180 magnetization -0.0034841
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.240538 electrons x Angstroem
Tr[quadrupol] -14399.105234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001693 eV
added-field ion interaction 19.430571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15339E-02 rms(broyden)= 0.15336E-02
rms(prec ) = 0.16222E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2380
13.3497 7.8854 2.9513 2.4859 2.0283 2.0283 1.9869 1.3623 1.3623 0.9844
0.9844 0.9913 0.9913 0.7851 0.7851 0.7457 0.6287 0.6287 0.5807 0.5807
0.4349 0.4349 0.1028 0.3709 0.3601 0.1726 0.1688 0.1666 0.1891 0.3319
0.3280 0.2269 0.2949 0.2802 0.2802 0.2689 0.2535 0.2471 0.2405 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.08106057
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399798.04473160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31040013
PAW double counting = 61987.98216913 -60367.60393785
entropy T*S EENTRO = 0.00248010
eigenvalues EBANDS = -2644.45506866
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30847994 eV
energy without entropy = -417.31096004 energy(sigma->0) = -417.30930664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6783
total energy-change (2. order) :-0.5151184E-03 (-0.9055192E-06)
number of electron 674.0000015 magnetization -0.0065250
augmentation part 200.1612586 magnetization -0.0022002
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.240665 electrons x Angstroem
Tr[quadrupol] -14399.133399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001694 eV
added-field ion interaction 20.158870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10311E-02 rms(broyden)= 0.10308E-02
rms(prec ) = 0.12708E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2345
13.3500 8.1562 3.0177 2.5010 2.0895 2.0421 2.0421 1.3693 1.3693 1.1987
0.9333 0.9333 0.9848 0.8281 0.8281 0.7088 0.6429 0.6429 0.5957 0.5957
0.1034 0.4685 0.4312 0.4120 0.1688 0.1666 0.1723 0.1886 0.3590 0.3429
0.3288 0.3136 0.2246 0.2951 0.2786 0.2786 0.2689 0.2531 0.2471 0.2405
0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.80935719
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399797.97318854
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31050332
PAW double counting = 61987.96677445 -60367.58704173
entropy T*S EENTRO = 0.00246951
eigenvalues EBANDS = -2645.25701751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30899506 eV
energy without entropy = -417.31146457 energy(sigma->0) = -417.30981823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5762
total energy-change (2. order) :-0.3798915E-03 (-0.6186305E-06)
number of electron 674.0000015 magnetization -0.0042023
augmentation part 200.1612715 magnetization -0.0015968
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.239951 electrons x Angstroem
Tr[quadrupol] -14399.102301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001684 eV
added-field ion interaction 19.383164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56650E-03 rms(broyden)= 0.56598E-03
rms(prec ) = 0.67394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
13.4223 8.4286 3.0241 2.5022 2.1653 2.1653 1.3757 1.3757 1.8661 1.7122
0.9261 0.9261 1.0155 1.0155 0.6815 0.6815 0.7223 0.6005 0.6005 0.5920
0.5920 0.0990 0.4358 0.4358 0.3780 0.3610 0.1891 0.1686 0.1719 0.1664
0.3393 0.3243 0.2241 0.2951 0.2892 0.2789 0.2517 0.2472 0.2406 0.2417
0.2673 0.2691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.03366143
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399798.12701168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31047597
PAW double counting = 61987.96978042 -60367.58983817
entropy T*S EENTRO = 0.00246636
eigenvalues EBANDS = -2644.32805752
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30937495 eV
energy without entropy = -417.31184131 energy(sigma->0) = -417.31019707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5278
total energy-change (2. order) :-0.2148991E-03 (-0.3304646E-06)
number of electron 674.0000015 magnetization -0.0032398
augmentation part 200.1613320 magnetization -0.0016947
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.239206 electrons x Angstroem
Tr[quadrupol] -14399.074507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001674 eV
added-field ion interaction 18.609283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49665E-03 rms(broyden)= 0.49607E-03
rms(prec ) = 0.61777E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2419
13.4565 8.4750 3.3035 2.4800 2.2945 2.2945 1.8842 1.8842 1.3697 1.3697
0.9645 0.9645 1.0627 1.0057 0.6928 0.6928 0.7210 0.6068 0.6068 0.5854
0.5854 0.0985 0.4656 0.4656 0.3928 0.1890 0.1687 0.1665 0.1712 0.3649
0.3559 0.3412 0.3229 0.2245 0.2951 0.2876 0.2797 0.2508 0.2458 0.2406
0.2422 0.2648 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.25979102
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399798.33098341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31071773
PAW double counting = 61987.98447705 -60367.60504022
entropy T*S EENTRO = 0.00246561
eigenvalues EBANDS = -2643.35016587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30958985 eV
energy without entropy = -417.31205546 energy(sigma->0) = -417.31041172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4074
total energy-change (2. order) :-0.1110360E-03 (-0.1657396E-06)
number of electron 674.0000015 magnetization -0.0011609
augmentation part 200.1613717 magnetization -0.0001022
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.238485 electrons x Angstroem
Tr[quadrupol] -14399.046964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001664 eV
added-field ion interaction 17.841651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41763E-03 rms(broyden)= 0.41696E-03
rms(prec ) = 0.53394E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
13.4660 8.4895 3.5850 2.5099 2.3124 2.3124 1.9397 1.9397 1.4221 1.4221
0.9608 0.9608 1.1099 0.9791 0.7136 0.7136 0.7109 0.6825 0.5982 0.5982
0.5950 0.5950 0.4866 0.0959 0.4104 0.3907 0.1687 0.1665 0.1710 0.1890
0.3577 0.3486 0.3238 0.2233 0.3079 0.2953 0.2813 0.2813 0.2691 0.2599
0.2483 0.2457 0.2400 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.49216915
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399798.53085635
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31096823
PAW double counting = 61987.96821819 -60367.58913398
entropy T*S EENTRO = 0.00246758
eigenvalues EBANDS = -2642.38268194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30970089 eV
energy without entropy = -417.31216846 energy(sigma->0) = -417.31052341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3552
total energy-change (2. order) :-0.7705729E-04 (-0.1032569E-06)
number of electron 674.0000015 magnetization 0.0005911
augmentation part 200.1613569 magnetization 0.0011744
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.238024 electrons x Angstroem
Tr[quadrupol] -14399.051933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001657 eV
added-field ion interaction 17.807190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23427E-03 rms(broyden)= 0.23307E-03
rms(prec ) = 0.30538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1838
10.5597 7.5722 3.6341 2.4282 2.4282 1.8958 1.8958 1.3434 1.3434 0.8230
0.8230 0.8787 0.8787 0.9865 0.8757 0.7822 0.6805 0.6805 0.6040 0.5492
0.5492 0.0810 0.4512 0.4111 0.3852 0.3530 0.1682 0.1666 0.1889 0.3212
0.3140 0.2982 0.2245 0.2278 0.2836 0.2692 0.2569 0.2421 0.2480 0.2501
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.45771424
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399798.65235017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31110717
PAW double counting = 61987.94631787 -60367.56704144
entropy T*S EENTRO = 0.00246822
eigenvalues EBANDS = -2642.22714207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30977794 eV
energy without entropy = -417.31224616 energy(sigma->0) = -417.31060068
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3597
total energy-change (2. order) :-0.4434479E-04 (-0.9431302E-07)
number of electron 674.0000015 magnetization 0.0014012
augmentation part 200.1612889 magnetization 0.0015278
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.237671 electrons x Angstroem
Tr[quadrupol] -14399.056401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001653 eV
added-field ion interaction 17.780728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18710E-03 rms(broyden)= 0.18561E-03
rms(prec ) = 0.22985E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1818
10.5520 7.6532 3.8548 2.3821 2.3821 2.2512 1.7155 1.4429 1.4429 0.8072
0.8072 0.8799 0.8799 0.9984 0.9984 0.7486 0.7486 0.6797 0.5836 0.5836
0.5614 0.0838 0.4506 0.4214 0.3913 0.1683 0.1666 0.1889 0.3607 0.3462
0.3203 0.3071 0.2988 0.2223 0.2280 0.2811 0.2692 0.2567 0.2423 0.2478
0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.43125721
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399798.77099026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31136976
PAW double counting = 61987.92662358 -60367.54705017
entropy T*S EENTRO = 0.00247027
eigenvalues EBANDS = -2642.08265090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30982229 eV
energy without entropy = -417.31229256 energy(sigma->0) = -417.31064571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3219
total energy-change (2. order) :-0.3466551E-04 (-0.5900715E-07)
number of electron 674.0000015 magnetization 0.0015846
augmentation part 200.1612693 magnetization 0.0014657
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.237460 electrons x Angstroem
Tr[quadrupol] -14399.058944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001650 eV
added-field ion interaction 17.764955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15547E-03 rms(broyden)= 0.15367E-03
rms(prec ) = 0.18287E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1828
10.5649 7.8147 3.9475 2.7612 2.2864 2.2864 1.6349 1.5346 1.5346 0.8115
0.8115 0.8859 0.8859 1.0263 1.0263 0.7689 0.7689 0.6840 0.5862 0.5862
0.5618 0.5150 0.0837 0.4446 0.4143 0.3816 0.3525 0.1682 0.1666 0.1889
0.3229 0.3082 0.3007 0.2200 0.2272 0.2793 0.2750 0.2649 0.2564 0.2408
0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.41548735
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399798.83507531
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31144515
PAW double counting = 61987.89085943 -60367.51119160
entropy T*S EENTRO = 0.00246798
eigenvalues EBANDS = -2642.00299820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30985695 eV
energy without entropy = -417.31232494 energy(sigma->0) = -417.31067961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2863
total energy-change (2. order) :-0.2184242E-04 (-0.3095691E-07)
number of electron 674.0000015 magnetization -0.0001945
augmentation part 200.1612640 magnetization -0.0004071
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.237365 electrons x Angstroem
Tr[quadrupol] -14399.059776
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001648 eV
added-field ion interaction 17.757886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13371E-03 rms(broyden)= 0.13162E-03
rms(prec ) = 0.15678E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1805
10.6280 7.9157 4.0057 2.7657 2.2869 2.2869 1.7765 1.7765 1.3053 0.8596
0.8596 1.1607 0.9047 0.9047 1.0072 0.8242 0.7250 0.6630 0.6241 0.6241
0.6004 0.5670 0.0827 0.4518 0.4144 0.3914 0.1682 0.1666 0.1819 0.1889
0.3587 0.3481 0.3229 0.3113 0.2989 0.2251 0.2274 0.2818 0.2683 0.2607
0.2514 0.2476 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.40841967
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399798.85824165
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31145029
PAW double counting = 61987.86866926 -60367.48893915
entropy T*S EENTRO = 0.00247143
eigenvalues EBANDS = -2641.97285689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30987880 eV
energy without entropy = -417.31235022 energy(sigma->0) = -417.31070260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2814
total energy-change (2. order) :-0.2293590E-04 (-0.2264278E-07)
number of electron 674.0000015 magnetization -0.0002142
augmentation part 200.1612846 magnetization -0.0000492
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.237226 electrons x Angstroem
Tr[quadrupol] -14399.060931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001646 eV
added-field ion interaction 17.747428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87612E-04 rms(broyden)= 0.84386E-04
rms(prec ) = 0.10668E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1771
10.6305 7.9183 4.0593 2.7123 2.3019 2.3019 1.9422 1.9422 1.3215 0.9635
0.9635 1.1143 0.8177 0.8177 1.0105 0.8755 0.7510 0.7061 0.6368 0.6368
0.6113 0.5681 0.0827 0.5196 0.4518 0.4147 0.3927 0.1724 0.1682 0.1666
0.1890 0.3592 0.3436 0.3229 0.3061 0.2992 0.2207 0.2272 0.2820 0.2687
0.2601 0.2515 0.2472 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.39796319
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399798.88324293
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31139856
PAW double counting = 61987.83924956 -60367.45964648
entropy T*S EENTRO = 0.00246947
eigenvalues EBANDS = -2641.93724135
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30990173 eV
energy without entropy = -417.31237120 energy(sigma->0) = -417.31072489
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2431
total energy-change (2. order) :-0.8421353E-05 (-0.1013940E-07)
number of electron 674.0000015 magnetization -0.0002142
augmentation part 200.1612846 magnetization -0.0000492
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.237162 electrons x Angstroem
Tr[quadrupol] -14399.061420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001645 eV
added-field ion interaction 17.742649 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.39318593
Ewald energy TEWEN = 349974.46851493
-Hartree energ DENC = -399798.89807012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31139269
PAW double counting = 61987.83862495 -60367.45907492
entropy T*S EENTRO = 0.00247030
eigenvalues EBANDS = -2641.91758722
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30991015 eV
energy without entropy = -417.31238045 energy(sigma->0) = -417.31073359
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0308 2 -74.0295 3 -74.0317 4 -74.0278 5 -74.0254
6 -74.0102 7 -74.0281 8 -74.0253 9 -74.0115 10 -74.0260
11 -74.0285 12 -74.0272 13 -74.0109 14 -74.0252 15 -74.0254
16 -74.0098 17 -74.5368 18 -74.5294 19 -74.5373 20 -74.5211
21 -74.5351 22 -74.5218 23 -74.5307 24 -74.5009 25 -74.5358
26 -74.5383 27 -74.5230 28 -74.5077 29 -74.5506 30 -74.5456
31 -74.5036 32 -74.5464 33 -74.5035 34 -74.4961 35 -74.5171
36 -74.5074 37 -74.5049 38 -74.5103 39 -74.5110 40 -74.5047
41 -74.5050 42 -74.5136 43 -74.5111 44 -74.5102 45 -74.5085
46 -74.5143 47 -74.5105 48 -74.5025 49 -74.0450 50 -73.9791
51 -74.3161 52 -73.9869 53 -73.9812 54 -74.0011 55 -73.9757
56 -74.0166 57 -73.9803 58 -73.9811 59 -73.9971 60 -74.0109
61 -74.0101 62 -73.9948 63 -74.0173 64 -74.0097 65 -41.5387
66 -41.3745 67 -40.1225 68 -40.8189 69 -78.2005 70 -77.3521
71 -75.8218 72 -75.8700 73 -94.2161
E-fermi : -0.3410 XC(G=0): -5.1615 alpha+bet : -5.3575
Fermi energy: -0.3410198343
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0994 1.00000
2 -22.3973 1.00000
3 -21.7024 1.00000
4 -20.2249 1.00000
5 -10.5149 1.00000
6 -10.2311 1.00000
7 -9.9681 1.00000
8 -9.7354 1.00000
9 -8.6128 1.00000
10 -8.1383 1.00000
11 -8.1332 1.00000
12 -8.1321 1.00000
13 -8.1286 1.00000
14 -8.1219 1.00000
15 -8.1210 1.00000
16 -7.7674 1.00000
17 -7.4835 1.00000
18 -7.4351 1.00000
19 -7.2242 1.00000
20 -7.1980 1.00000
21 -7.1939 1.00000
22 -7.1345 1.00000
23 -7.0548 1.00000
24 -7.0516 1.00000
25 -7.0507 1.00000
26 -7.0430 1.00000
27 -7.0410 1.00000
28 -7.0397 1.00000
29 -7.0380 1.00000
30 -7.0364 1.00000
31 -6.8678 1.00000
32 -6.5929 1.00000
33 -6.5897 1.00000
34 -6.5823 1.00000
35 -6.3001 1.00000
36 -6.2936 1.00000
37 -6.2930 1.00000
38 -6.2878 1.00000
39 -6.2866 1.00000
40 -6.2857 1.00000
41 -6.2843 1.00000
42 -6.2805 1.00000
43 -6.2800 1.00000
44 -6.2785 1.00000
45 -6.2778 1.00000
46 -6.2766 1.00000
47 -6.2744 1.00000
48 -6.2735 1.00000
49 -6.2694 1.00000
50 -6.1951 1.00000
51 -6.1881 1.00000
52 -6.1853 1.00000
53 -6.1537 1.00000
54 -6.1415 1.00000
55 -6.1306 1.00000
56 -6.1264 1.00000
57 -6.1226 1.00000
58 -6.1192 1.00000
59 -6.0483 1.00000
60 -6.0157 1.00000
61 -5.9321 1.00000
62 -5.9278 1.00000
63 -5.9245 1.00000
64 -5.9195 1.00000
65 -5.9162 1.00000
66 -5.9067 1.00000
67 -5.8240 1.00000
68 -5.8061 1.00000
69 -5.8036 1.00000
70 -5.7997 1.00000
71 -5.7977 1.00000
72 -5.7963 1.00000
73 -5.7364 1.00000
74 -5.4598 1.00000
75 -5.4525 1.00000
76 -5.4504 1.00000
77 -5.4491 1.00000
78 -5.4477 1.00000
79 -5.4451 1.00000
80 -5.3877 1.00000
81 -5.3656 1.00000
82 -5.3606 1.00000
83 -5.3050 1.00000
84 -5.2982 1.00000
85 -5.2946 1.00000
86 -5.2945 1.00000
87 -5.2937 1.00000
88 -5.2727 1.00000
89 -5.2588 1.00000
90 -5.2580 1.00000
91 -5.2538 1.00000
92 -5.2508 1.00000
93 -5.2465 1.00000
94 -5.2435 1.00000
95 -4.9714 1.00000
96 -4.8622 1.00000
97 -4.8503 1.00000
98 -4.8475 1.00000
99 -4.8439 1.00000
100 -4.8383 1.00000
101 -4.8131 1.00000
102 -4.7948 1.00000
103 -4.7934 1.00000
104 -4.7878 1.00000
105 -4.7859 1.00000
106 -4.7833 1.00000
107 -4.7826 1.00000
108 -4.7808 1.00000
109 -4.7765 1.00000
110 -4.7762 1.00000
111 -4.7728 1.00000
112 -4.7687 1.00000
113 -4.7248 1.00000
114 -4.6466 1.00000
115 -4.6414 1.00000
116 -4.6374 1.00000
117 -4.6348 1.00000
118 -4.6329 1.00000
119 -4.5670 1.00000
120 -4.3681 1.00000
121 -4.3574 1.00000
122 -4.3540 1.00000
123 -4.3508 1.00000
124 -4.3459 1.00000
125 -4.3441 1.00000
126 -4.3415 1.00000
127 -4.3389 1.00000
128 -4.3131 1.00000
129 -4.2550 1.00000
130 -4.2526 1.00000
131 -4.2430 1.00000
132 -4.2267 1.00000
133 -4.2032 1.00000
134 -4.1951 1.00000
135 -4.1880 1.00000
136 -4.1852 1.00000
137 -4.1824 1.00000
138 -4.1789 1.00000
139 -4.1371 1.00000
140 -4.0452 1.00000
141 -4.0388 1.00000
142 -4.0338 1.00000
143 -4.0314 1.00000
144 -4.0291 1.00000
145 -4.0247 1.00000
146 -4.0210 1.00000
147 -4.0163 1.00000
148 -3.9997 1.00000
149 -3.9128 1.00000
150 -3.9108 1.00000
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153 -3.8069 1.00000
154 -3.8047 1.00000
155 -3.8004 1.00000
156 -3.7842 1.00000
157 -3.7313 1.00000
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159 -3.7205 1.00000
160 -3.5751 1.00000
161 -3.5606 1.00000
162 -3.5601 1.00000
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164 -3.5548 1.00000
165 -3.5461 1.00000
166 -3.4833 1.00000
167 -3.4710 1.00000
168 -3.4654 1.00000
169 -3.4628 1.00000
170 -3.4522 1.00000
171 -3.4470 1.00000
172 -3.4431 1.00000
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175 -3.3933 1.00000
176 -3.3820 1.00000
177 -3.3736 1.00000
178 -3.3688 1.00000
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180 -3.3651 1.00000
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183 -3.3592 1.00000
184 -3.3581 1.00000
185 -3.3576 1.00000
186 -3.3549 1.00000
187 -3.3501 1.00000
188 -3.3484 1.00000
189 -3.3435 1.00000
190 -3.3431 1.00000
191 -3.3399 1.00000
192 -3.3376 1.00000
193 -3.3221 1.00000
194 -3.2276 1.00000
195 -3.2246 1.00000
196 -3.2168 1.00000
197 -3.2148 1.00000
198 -3.2107 1.00000
199 -3.2087 1.00000
200 -3.1661 1.00000
201 -3.1638 1.00000
202 -3.1597 1.00000
203 -3.1485 1.00000
204 -3.1421 1.00000
205 -3.1321 1.00000
206 -3.1081 1.00000
207 -3.0901 1.00000
208 -3.0667 1.00000
209 -3.0647 1.00000
210 -3.0564 1.00000
211 -3.0402 1.00000
212 -3.0384 1.00000
213 -3.0346 1.00000
214 -3.0183 1.00000
215 -2.9927 1.00000
216 -2.9455 1.00000
217 -2.6633 1.00000
218 -2.6587 1.00000
219 -2.6572 1.00000
220 -2.6561 1.00000
221 -2.6534 1.00000
222 -2.6475 1.00000
223 -2.6019 1.00000
224 -2.5815 1.00000
225 -2.5793 1.00000
226 -2.5771 1.00000
227 -2.5739 1.00000
228 -2.5733 1.00000
229 -2.5697 1.00000
230 -2.5503 1.00000
231 -2.5465 1.00000
232 -2.5417 1.00000
233 -2.4732 1.00000
234 -2.4638 1.00000
235 -2.4386 1.00000
236 -2.3951 1.00000
237 -2.3908 1.00000
238 -2.3845 1.00000
239 -2.3832 1.00000
240 -2.3805 1.00000
241 -2.3710 1.00000
242 -2.3017 1.00000
243 -2.2855 1.00000
244 -2.2810 1.00000
245 -2.2766 1.00000
246 -2.2742 1.00000
247 -2.1811 1.00000
248 -2.0183 1.00000
249 -2.0105 1.00000
250 -2.0076 1.00000
251 -1.9890 1.00000
252 -1.9882 1.00000
253 -1.9866 1.00000
254 -1.9418 1.00000
255 -1.9268 1.00000
256 -1.9214 1.00000
257 -1.9102 1.00000
258 -1.8978 1.00000
259 -1.8938 1.00000
260 -1.8922 1.00000
261 -1.8909 1.00000
262 -1.8630 1.00000
263 -1.8613 1.00000
264 -1.8593 1.00000
265 -1.8571 1.00000
266 -1.8555 1.00000
267 -1.8506 1.00000
268 -1.7429 1.00000
269 -1.7135 1.00000
270 -1.7048 1.00000
271 -1.7036 1.00000
272 -1.6897 1.00000
273 -1.6731 1.00000
274 -1.6711 1.00000
275 -1.6302 1.00000
276 -1.6193 1.00000
277 -1.6143 1.00000
278 -1.6107 1.00000
279 -1.5922 1.00000
280 -1.5730 1.00000
281 -1.5679 1.00000
282 -1.5604 1.00000
283 -1.5568 1.00000
284 -1.5543 1.00000
285 -1.5522 1.00000
286 -1.5465 1.00000
287 -1.4974 1.00000
288 -1.4221 1.00000
289 -1.4217 1.00000
290 -1.4084 1.00000
291 -1.4061 1.00000
292 -1.4022 1.00000
293 -1.4003 1.00000
294 -1.3750 1.00000
295 -1.3065 1.00000
296 -1.3023 1.00000
297 -1.2901 1.00000
298 -1.1134 1.00000
299 -1.1081 1.00000
300 -1.0830 1.00000
301 -0.9131 1.00000
302 -0.9043 1.00000
303 -0.8832 1.00000
304 -0.8772 1.00000
305 -0.8746 1.00000
306 -0.8711 1.00000
307 -0.8282 1.00000
308 -0.8259 1.00000
309 -0.7949 1.00000
310 -0.6880 1.00000
311 -0.6816 1.00000
312 -0.6777 1.00000
313 -0.6724 1.00000
314 -0.6695 1.00000
315 -0.6047 1.00000
316 -0.5761 1.00000
317 -0.5667 1.00000
318 -0.5041 1.00002
319 -0.4799 1.00031
320 -0.4778 1.00038
321 -0.4703 1.00078
322 -0.3732 0.93851
323 -0.3630 0.83489
324 -0.3185 0.15870
325 -0.3156 0.12492
326 -0.3016 0.01322
327 -0.3003 0.00621
328 -0.2989 -0.00026
329 -0.2964 -0.01007
330 -0.2962 -0.01075
331 -0.2928 -0.02108
332 -0.2902 -0.02670
333 -0.2896 -0.02784
334 -0.2883 -0.02995
335 -0.2699 -0.03090
336 -0.2537 -0.01659
337 -0.2509 -0.01431
338 -0.2482 -0.01238
339 -0.0996 -0.00000
340 -0.0958 -0.00000
341 -0.0830 -0.00000
342 -0.0751 -0.00000
343 -0.0731 -0.00000
344 -0.0703 -0.00000
345 -0.0665 -0.00000
346 -0.0663 -0.00000
347 -0.0485 -0.00000
348 -0.0471 -0.00000
349 -0.0428 -0.00000
350 -0.0391 -0.00000
351 -0.0366 -0.00000
352 -0.0340 -0.00000
353 0.0993 -0.00000
354 0.2220 -0.00000
355 0.2244 -0.00000
356 0.2290 -0.00000
357 0.2497 -0.00000
358 0.2513 -0.00000
359 0.2615 -0.00000
360 0.3619 -0.00000
361 0.5960 -0.00000
362 0.6003 -0.00000
363 0.6529 -0.00000
364 1.7104 0.00000
365 1.7118 0.00000
366 1.7135 0.00000
367 1.7159 0.00000
368 1.7171 0.00000
369 1.7176 0.00000
370 1.9096 0.00000
371 1.9980 0.00000
372 2.0255 0.00000
373 2.0352 0.00000
374 2.0485 0.00000
375 2.0519 0.00000
376 2.0608 0.00000
377 2.0657 0.00000
378 2.1668 0.00000
379 2.2314 0.00000
380 2.2323 0.00000
381 2.2406 0.00000
382 2.2492 0.00000
383 2.2557 0.00000
384 2.2747 0.00000
385 2.3294 0.00000
386 2.3837 0.00000
387 2.3951 0.00000
388 2.4286 0.00000
389 2.7287 0.00000
390 2.7352 0.00000
391 2.7409 0.00000
392 3.3367 0.00000
393 3.3607 0.00000
394 3.3652 0.00000
395 3.3728 0.00000
396 3.3877 0.00000
397 3.4735 0.00000
398 4.0659 0.00000
399 4.1685 0.00000
400 4.2448 0.00000
401 4.3447 0.00000
402 4.3698 0.00000
403 4.4372 0.00000
404 4.6443 0.00000
405 5.1101 0.00000
406 5.1652 0.00000
407 5.1882 0.00000
408 5.2033 0.00000
409 5.2301 0.00000
410 5.2446 0.00000
411 5.2523 0.00000
412 5.3267 0.00000
413 5.4374 0.00000
414 5.5927 0.00000
415 5.6221 0.00000
416 5.6876 0.00000
417 5.7220 0.00000
418 5.7531 0.00000
419 5.7773 0.00000
420 5.9033 0.00000
421 5.9527 0.00000
422 6.0259 0.00000
423 6.0717 0.00000
424 6.1907 0.00000
425 6.2331 0.00000
426 6.2804 0.00000
427 6.3007 0.00000
428 6.3487 0.00000
429 6.3700 0.00000
430 6.5150 0.00000
431 6.6872 0.00000
432 6.7778 0.00000
433 6.7949 0.00000
434 6.8387 0.00000
435 6.8708 0.00000
436 6.9213 0.00000
437 7.0046 0.00000
438 7.0301 0.00000
439 7.0389 0.00000
440 7.0452 0.00000
441 7.1013 0.00000
442 7.1670 0.00000
443 7.2394 0.00000
444 7.2686 0.00000
445 7.3608 0.00000
446 7.4001 0.00000
447 7.4494 0.00000
448 7.4800 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0992 1.00000
2 -22.3972 1.00000
3 -21.7022 1.00000
4 -20.2248 1.00000
5 -10.5147 1.00000
6 -10.2309 1.00000
7 -9.7392 1.00000
8 -9.7207 1.00000
9 -9.0449 1.00000
10 -8.4372 1.00000
11 -8.4341 1.00000
12 -8.3734 1.00000
13 -7.7979 1.00000
14 -7.7037 1.00000
15 -7.5458 1.00000
16 -7.5433 1.00000
17 -7.4148 1.00000
18 -7.2465 1.00000
19 -7.2343 1.00000
20 -7.2083 1.00000
21 -7.2032 1.00000
22 -7.2020 1.00000
23 -7.0474 1.00000
24 -7.0270 1.00000
25 -6.9748 1.00000
26 -6.9442 1.00000
27 -6.8682 1.00000
28 -6.8643 1.00000
29 -6.8247 1.00000
30 -6.8038 1.00000
31 -6.7959 1.00000
32 -6.7022 1.00000
33 -6.6904 1.00000
34 -6.6584 1.00000
35 -6.5870 1.00000
36 -6.5818 1.00000
37 -6.5669 1.00000
38 -6.4782 1.00000
39 -6.4663 1.00000
40 -6.4624 1.00000
41 -6.4436 1.00000
42 -6.4385 1.00000
43 -6.3387 1.00000
44 -6.3333 1.00000
45 -6.3164 1.00000
46 -6.2810 1.00000
47 -6.2238 1.00000
48 -6.2216 1.00000
49 -6.1655 1.00000
50 -6.1590 1.00000
51 -6.1415 1.00000
52 -6.1288 1.00000
53 -6.1141 1.00000
54 -6.1103 1.00000
55 -6.1029 1.00000
56 -6.0784 1.00000
57 -6.0694 1.00000
58 -6.0653 1.00000
59 -6.0568 1.00000
60 -6.0531 1.00000
61 -6.0500 1.00000
62 -6.0482 1.00000
63 -6.0195 1.00000
64 -6.0033 1.00000
65 -5.9713 1.00000
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75 -5.7137 1.00000
76 -5.6630 1.00000
77 -5.6369 1.00000
78 -5.6297 1.00000
79 -5.5172 1.00000
80 -5.5140 1.00000
81 -5.4079 1.00000
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84 -5.3446 1.00000
85 -5.3164 1.00000
86 -5.2945 1.00000
87 -5.2815 1.00000
88 -5.1920 1.00000
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90 -5.1743 1.00000
91 -5.1694 1.00000
92 -5.1339 1.00000
93 -5.1145 1.00000
94 -5.1093 1.00000
95 -5.0990 1.00000
96 -5.0618 1.00000
97 -5.0102 1.00000
98 -4.9987 1.00000
99 -4.9653 1.00000
100 -4.9380 1.00000
101 -4.9083 1.00000
102 -4.8951 1.00000
103 -4.8818 1.00000
104 -4.8590 1.00000
105 -4.8509 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) -37.67405
E6 (eV) : -19.9051
E8 (eV) : -17.7690
% 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 385569.35930384797.95663************ -196.80983 343.64716 160.73497
Hartree395703.78810395108.48454************ -75.65688 228.48310 187.22435
E(xc) -2991.45190 -2992.19076 -3010.82465 -0.50627 0.44557 -0.18092
Local ************************799230.86878 245.25715 -564.80148 -358.27608
n-local 311.86628 310.47302 249.31298 -0.29293 0.54450 -0.85976
augment 3336.13155 3337.38396 3448.95178 1.36538 -0.90818 0.65888
Kinetic 9857.19728 9863.70070 10169.14738 27.40922 -7.92172 11.81795
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64423 -39.57959 -26.57130 -0.00033 -0.01898 -0.03425
-------------------------------------------------------------------------------------
Total -63.55762 -64.33978 8.11855 0.76550 -0.53003 1.08514
in kB -32.92647 -33.33167 4.20587 0.39657 -0.27459 0.56217
external pressure = -20.68 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 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
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.220E+01 -.478E+00 0.106E+04 -.222E+01 0.468E+00 -.106E+04 -.274E-01 -.223E-01 -.146E+00 0.281E-03 0.169E-04 -.288E-02
0.190E+01 -.734E-01 0.105E+04 -.190E+01 0.227E-01 -.105E+04 0.479E-02 -.256E-01 -.249E+00 -.186E-03 0.251E-03 -.228E-02
-.289E+01 0.198E+01 0.105E+04 0.288E+01 -.197E+01 -.105E+04 0.277E-01 -.384E-01 -.280E+00 -.370E-03 -.332E-05 -.259E-02
-.379E+00 0.143E+01 0.105E+04 0.375E+00 -.141E+01 -.105E+04 0.197E-01 -.105E-01 -.254E+00 -.326E-03 0.969E-04 -.221E-02
0.116E+01 0.231E+01 0.106E+04 -.122E+01 -.228E+01 -.106E+04 -.813E-03 -.921E-02 -.255E+00 0.283E-03 -.334E-03 -.281E-02
-.158E+00 -.123E+01 0.105E+04 0.171E+00 0.125E+01 -.105E+04 -.112E-01 -.159E-02 -.262E+00 -.387E-04 -.627E-04 -.210E-02
0.184E+01 0.119E+02 -.759E+03 -.206E+01 -.118E+02 0.759E+03 0.227E+00 -.119E+00 0.126E+00 -.157E-03 -.525E-03 -.264E-02
0.111E+02 -.116E+02 -.773E+03 -.111E+02 0.114E+02 0.772E+03 0.202E-02 0.185E+00 0.194E+00 -.429E-03 0.365E-03 -.245E-02
0.150E+02 0.766E+01 -.786E+03 -.148E+02 -.750E+01 0.786E+03 -.268E+00 -.163E+00 0.661E-01 -.279E-03 -.387E-03 -.232E-02
0.571E+01 -.465E+01 -.780E+03 -.568E+01 0.465E+01 0.779E+03 -.255E-01 -.214E-02 0.447E+00 -.203E-03 0.415E-03 -.234E-02
-.200E+01 0.135E+02 -.776E+03 0.205E+01 -.134E+02 0.775E+03 -.469E-01 -.296E-01 0.536E+00 -.371E-04 -.683E-03 -.266E-02
-.639E+00 -.600E-01 -.788E+03 0.655E+00 0.591E-01 0.788E+03 -.913E-02 0.791E-02 0.469E+00 -.300E-03 0.128E-03 -.230E-02
0.407E+01 0.108E+02 -.777E+03 -.407E+01 -.108E+02 0.777E+03 -.350E-02 -.372E-02 0.445E+00 -.233E-03 -.742E-03 -.221E-02
0.470E+01 -.452E+01 -.781E+03 -.465E+01 0.451E+01 0.781E+03 -.448E-01 0.993E-02 0.534E+00 -.347E-03 0.290E-03 -.242E-02
-.106E+02 -.691E+01 -.779E+03 0.105E+02 0.690E+01 0.779E+03 0.101E-01 -.475E-02 0.456E+00 0.126E-03 0.754E-03 -.248E-02
-.124E+02 0.818E+01 -.757E+03 0.124E+02 -.824E+01 0.756E+03 0.233E-02 0.649E-01 0.547E+00 0.277E-03 -.240E-03 -.279E-02
-.616E+01 -.117E+02 -.751E+03 0.614E+01 0.117E+02 0.751E+03 0.191E-01 -.987E-02 0.421E+00 0.507E-03 0.682E-03 -.258E-02
-.348E+01 0.358E+01 -.778E+03 0.352E+01 -.361E+01 0.778E+03 -.342E-01 0.304E-01 0.538E+00 0.137E-03 -.154E-03 -.235E-02
-.512E+01 -.802E+01 -.784E+03 0.512E+01 0.801E+01 0.784E+03 -.928E-02 0.237E-01 0.459E+00 0.367E-03 0.306E-03 -.215E-02
0.180E+01 0.131E+01 -.783E+03 -.183E+01 -.127E+01 0.783E+03 0.353E-01 -.353E-01 0.528E+00 0.296E-03 -.373E-03 -.193E-02
0.101E+01 -.127E+02 -.774E+03 -.108E+01 0.127E+02 0.774E+03 0.623E-01 -.130E-01 0.551E+00 0.278E-03 0.453E-03 -.221E-02
-.395E+01 0.398E+01 -.792E+03 0.394E+01 -.399E+01 0.791E+03 0.141E-01 0.939E-02 0.383E+00 -.227E-04 -.298E-03 -.242E-02
-.383E+02 0.204E+02 -.243E+04 0.388E+02 -.205E+02 0.243E+04 -.510E+00 0.564E-01 0.762E+00 0.270E-03 0.837E-04 -.841E-03
0.440E+01 0.776E+02 -.256E+04 -.420E+01 -.779E+02 0.256E+04 -.207E+00 0.360E+00 0.971E+00 -.345E-03 -.851E-03 -.871E-03
0.584E+02 0.188E+02 -.244E+04 -.585E+02 -.189E+02 0.244E+04 0.110E+00 0.104E+00 0.198E+01 -.471E-03 -.217E-03 -.733E-03
-.313E+02 0.520E+02 -.260E+04 0.313E+02 -.520E+02 0.260E+04 -.164E-02 0.197E-01 0.693E+00 0.173E-03 -.480E-03 -.921E-03
0.105E+02 -.812E+02 -.253E+04 -.103E+02 0.816E+02 0.253E+04 -.194E+00 -.408E+00 0.807E+00 0.192E-03 0.740E-03 -.837E-03
0.485E+01 -.211E+02 -.263E+04 -.486E+01 0.211E+02 0.263E+04 0.162E-01 0.142E-01 0.926E+00 0.140E-03 0.989E-04 -.969E-03
0.421E+02 -.470E+02 -.259E+04 -.422E+02 0.473E+02 0.259E+04 0.145E+00 -.251E+00 0.731E+00 -.422E-03 0.412E-03 -.891E-03
0.147E+01 0.117E+02 -.263E+04 -.147E+01 -.117E+02 0.263E+04 -.711E-02 0.236E-01 0.940E+00 -.380E-03 -.285E-03 -.103E-02
0.320E+02 0.404E+02 -.260E+04 -.322E+02 -.408E+02 0.260E+04 0.207E+00 0.381E+00 0.120E+01 -.233E-03 -.705E-03 -.922E-03
0.355E+02 0.666E+01 -.260E+04 -.359E+02 -.664E+01 0.259E+04 0.393E+00 -.202E-01 0.106E+01 -.877E-04 -.109E-03 -.850E-03
-.612E+01 0.163E+02 -.263E+04 0.611E+01 -.163E+02 0.263E+04 0.330E-02 -.513E-02 0.973E+00 0.413E-03 -.418E-03 -.846E-03
-.519E+02 0.984E+01 -.258E+04 0.520E+02 -.983E+01 0.258E+04 -.573E-01 -.692E-02 0.825E+00 0.303E-03 0.235E-03 -.861E-03
-.546E+01 0.268E+01 -.263E+04 0.546E+01 -.275E+01 0.263E+04 -.261E-02 0.697E-01 0.983E+00 -.237E-03 -.189E-03 -.111E-02
-.433E+02 -.551E+02 -.257E+04 0.433E+02 0.550E+02 0.257E+04 -.310E-02 0.265E-01 0.570E+00 0.419E-03 0.899E-03 -.100E-02
-.796E+00 -.311E+02 -.262E+04 0.823E+00 0.310E+02 0.262E+04 -.250E-01 0.288E-01 0.952E+00 0.480E-03 0.216E-03 -.104E-02
-.105E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.378E-01 -.149E-02 0.976E+00 -.184E-03 0.580E-03 -.965E-03
-.443E+02 0.919E+02 -.270E+03 0.481E+02 -.992E+02 0.268E+03 -.364E+01 0.719E+01 0.164E+01 0.964E-05 -.554E-04 0.630E-04
-.455E+02 -.653E+02 -.245E+03 0.495E+02 0.715E+02 0.239E+03 -.365E+01 -.569E+01 0.473E+01 0.183E-04 0.281E-04 0.367E-04
-.359E+02 0.601E+00 -.315E+03 0.427E+02 -.155E+00 0.317E+03 -.696E+01 -.421E+00 -.198E+01 -.175E-04 -.204E-04 0.775E-04
0.564E+02 -.766E+02 -.326E+03 -.603E+02 0.837E+02 0.328E+03 0.388E+01 -.710E+01 -.169E+01 -.664E-04 0.273E-04 0.925E-04
0.776E+01 0.302E+02 -.167E+04 -.369E+02 -.237E+02 0.169E+04 0.285E+02 -.672E+01 -.258E+02 -.194E-04 -.896E-04 0.225E-03
0.139E+03 0.639E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.164E+02 0.372E+02 0.586E+01 -.360E-03 -.194E-03 0.575E-03
-.325E+03 0.342E+02 -.145E+04 0.374E+03 -.374E+02 0.144E+04 -.490E+02 0.365E+01 0.604E+01 0.264E-03 -.139E-03 0.577E-03
0.133E+03 -.231E+03 -.143E+04 -.153E+03 0.269E+03 0.145E+04 0.214E+02 -.376E+02 -.210E+02 -.184E-03 0.198E-03 0.687E-03
0.101E+03 0.149E+03 -.146E+04 -.106E+03 -.159E+03 0.146E+04 0.470E+01 0.961E+01 -.130E+01 -.533E-05 -.151E-03 0.589E-03
-----------------------------------------------------------------------------------------------
-.116E+02 -.241E+00 0.341E+02 0.369E-12 0.199E-12 -.432E-11 0.116E+02 0.242E+00 -.340E+02 -.353E-03 -.392E-03 -.100E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08743 6.40135 29.04917 -0.007653 0.007358 -0.190258
9.70159 8.80167 29.04917 -0.001507 -0.003992 -0.192484
8.31579 6.40133 29.04928 0.005072 0.007323 -0.188486
6.92989 8.80168 29.04895 -0.002540 0.004286 -0.221551
12.47310 4.00084 29.04890 -0.009928 -0.003497 -0.181139
11.08704 1.60030 29.04871 -0.020957 -0.005466 -0.221807
9.70157 4.00094 29.04889 -0.002323 -0.002235 -0.219219
2.77213 1.60040 29.04891 -0.009847 0.000359 -0.184406
15.24507 8.80206 29.04891 -0.003031 0.021906 -0.214654
13.85917 6.40162 29.04902 -0.005102 0.014863 -0.182293
12.47335 8.80173 29.04886 0.000292 0.004971 -0.216675
5.54408 6.40153 29.04920 0.000787 0.013110 -0.181506
8.31607 1.60037 29.04880 0.016232 -0.006373 -0.220718
6.93013 4.00088 29.04916 0.009454 -0.000645 -0.182434
5.54426 1.60039 29.04899 0.007709 -0.005449 -0.182550
4.15820 4.00095 29.04868 -0.003423 0.002295 -0.202377
12.47311 7.20102 2.26629 -0.004439 -0.025613 0.150252
11.08757 4.80124 2.26622 0.015435 0.005802 0.143157
9.70156 7.20125 2.26694 0.002861 -0.009018 0.196878
2.77303 4.80026 2.26791 0.044550 -0.042388 0.265642
5.54368 0.00014 2.26619 -0.017274 -0.006647 0.145281
4.15776 2.40148 2.26758 -0.020171 0.042614 0.246425
2.77251 0.00019 2.26608 0.018903 0.000938 0.133277
1.38756 2.40120 2.26696 0.085091 0.040097 0.205954
8.31579 4.80135 2.26620 0.006672 0.011700 0.133577
6.93012 7.20128 2.26622 0.013359 -0.003400 0.140014
5.54299 4.80043 2.26756 -0.050362 -0.032147 0.223604
4.15807 7.20018 2.26677 -0.001829 -0.075765 0.171886
9.70179 2.40002 2.26614 0.022045 -0.026606 0.140736
8.31604 0.00045 2.26623 0.014887 0.009249 0.141596
6.92890 2.40096 2.26662 -0.061984 0.021659 0.165354
0.00029 0.00044 2.26614 0.001178 0.013292 0.128409
5.53426 3.19831 4.53454 0.004699 0.003254 0.032868
4.16026 5.58840 4.54052 0.002543 0.000768 0.040284
2.78531 3.20203 4.54830 -0.000652 0.000011 0.036339
12.47395 5.59694 4.52232 0.002190 -0.003746 0.050502
6.93600 0.79649 4.51590 -0.000967 0.005951 0.049233
11.09181 7.99622 4.52016 0.006339 0.006883 0.040890
4.15950 0.79119 4.51978 0.001084 0.008522 0.052002
13.86439 7.99720 4.51513 0.001853 0.000323 0.049028
9.70314 5.59341 4.52367 0.001006 -0.009478 0.039410
8.32234 3.18932 4.50990 -0.006810 0.000328 0.051465
6.93436 5.60020 4.51653 -0.004384 -0.008978 0.051191
11.09240 3.19322 4.51561 -0.001744 -0.001913 0.051997
8.31629 7.99600 4.52164 -0.008434 0.006290 0.041193
1.38626 0.79744 4.51511 -0.000992 0.003580 0.046647
5.54248 8.00004 4.51301 -0.002972 -0.001443 0.050226
9.70412 0.79465 4.52653 0.001723 0.004716 0.039947
6.95804 3.98627 6.78259 -0.009624 0.009414 0.008998
5.55720 1.56507 6.81286 -0.007609 0.017778 -0.001413
4.16037 3.98143 6.88331 0.009233 -0.004884 -0.130492
8.32356 1.58486 6.83332 0.000061 0.005467 -0.012465
5.55972 6.40872 6.81145 -0.006006 -0.024361 0.005900
15.24888 8.79112 6.82663 0.003456 0.007167 -0.022933
13.85173 6.40489 6.81962 0.007880 -0.013518 -0.011830
12.47930 8.78772 6.82374 -0.003616 -0.000094 -0.024194
2.76666 1.56626 6.81529 0.009667 0.017090 -0.004003
12.45514 3.99087 6.81950 0.017842 -0.002096 -0.012541
11.08978 1.58744 6.82606 -0.007207 -0.004011 -0.016848
9.70908 3.98802 6.82841 -0.008711 0.003285 -0.018783
9.70580 8.78242 6.82492 -0.004799 0.001196 -0.023074
8.32393 6.39106 6.83705 -0.007075 -0.008286 -0.000622
6.93337 8.78824 6.82316 0.002045 -0.002500 -0.025402
11.08749 6.39088 6.82748 -0.001452 -0.001372 -0.023410
7.21547 3.38254 9.61496 0.150998 -0.116249 -0.070474
7.21304 4.89102 9.24990 0.351096 0.444617 -0.594615
5.17877 4.13830 9.39203 -0.142797 0.026393 -0.096281
3.78340 4.90109 9.32159 -0.013410 -0.012122 0.042507
6.76959 4.23192 9.81854 -0.701716 -0.267517 -1.492169
4.21757 4.04838 9.11712 -0.208616 -0.010790 0.053088
8.47741 4.47143 11.73051 0.401907 0.455643 0.157700
6.43460 5.72698 12.52086 0.563264 -0.242471 -0.815161
7.04126 4.53429 11.91704 -0.431452 -0.265429 2.855811
-----------------------------------------------------------------------------------
total drift: 0.000480 0.000451 0.000975
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9839617293 eV
energy without entropy= -454.9864320282 energy(sigma->0) = -454.98478516
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.217 7.203 7.797
2 0.376 0.217 7.204 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.204 7.797
6 0.376 0.216 7.206 7.799
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.797
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.206 7.798
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.842
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.367 0.277 7.197 7.842
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.842
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.193 7.832
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 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 0.366 0.274 7.199 7.839
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.837
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.379 0.223 7.214 7.817
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 7.794
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 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.149 0.615 0.352 2.116
66 1.155 0.642 0.355 2.153
67 1.139 0.716 0.336 2.190
68 1.166 0.622 0.349 2.137
69 0.148 0.645 0.000 0.793
70 0.147 0.640 0.000 0.787
71 0.154 0.626 0.000 0.780
72 0.155 0.621 0.000 0.776
73 0.526 0.689 0.112 1.327
--------------------------------------------------
tot 29.47 21.54 462.36 513.37
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): 6073.835
User time (sec): 4766.740
System time (sec): 1307.096
Elapsed time (sec): 6077.021
Maximum memory used (kb): 212896.
Average memory used (kb): N/A
Minor page faults: 163344
Major page faults: 0
Voluntary context switches: 3155