iterations/neb3_max1_image05_iter18_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.14 10:00:07
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 5 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 4 2.77 8 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 4 2.77 12 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78
32 2.78
5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 3 2.77 6 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 12 2.77 14 2.77 8 2.77 15 2.77 5 2.77 10 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.78 10 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.78 5 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.77
16 2.78 35 2.78 5 2.78 10 2.78
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 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 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 34 2.77 26 2.77 25 2.77
33 2.77 16 2.78 12 2.78 14 2.78
28 0.000 0.750 0.078- 40 2.75 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
12 2.78 10 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.78
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.78 6 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.78 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.77 36 2.77 43 2.77 20 2.77 40 2.78 47 2.78
28 2.79 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 20 2.78 46 2.78
24 2.79 58 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 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 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 29 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 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 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 46 2.79 50 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64
67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.19 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.440 0.337- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.00
71 0.532 0.466 0.404-
72 0.283 0.596 0.431-
73 0.399 0.472 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666699970 0.666711880 0.999824740
0.416711950 0.916698760 0.999824570
0.416715660 0.666708360 0.999829820
0.166711980 0.916702800 0.999810490
0.916686610 0.416687800 0.999813150
0.916670050 0.166665840 0.999799080
0.666705550 0.416703480 0.999808340
0.166696630 0.166683250 0.999814030
0.916681260 0.916764070 0.999809360
0.916682010 0.666753550 0.999818120
0.666710050 0.916709390 0.999806820
0.166700290 0.666739810 0.999826980
0.666771170 0.166675420 0.999803440
0.416749020 0.416695620 0.999825050
0.416756420 0.166679890 0.999817540
0.166713470 0.416707430 0.999798950
0.750053190 0.749967230 0.078065620
0.750051360 0.500065340 0.078060710
0.500056140 0.750008270 0.078102430
0.000216510 0.499908340 0.078155890
0.500009060 0.000015710 0.078060180
0.249922940 0.250170560 0.078138170
0.250084990 0.000026980 0.078053430
0.000171390 0.250133310 0.078105180
0.500030990 0.500082640 0.078058720
0.250089400 0.750015110 0.078060660
0.249952260 0.499936470 0.078133680
0.000140270 0.749824730 0.078090440
0.750128130 0.249936150 0.078058100
0.750072760 0.000064600 0.078062420
0.499874100 0.250090660 0.078082980
0.999999280 0.000065810 0.078056110
0.332632770 0.333113960 0.156079680
0.084238310 0.582029510 0.156287670
0.084489300 0.333497810 0.156548360
0.833664660 0.582920510 0.155665380
0.584132400 0.082963430 0.155448410
0.584050360 0.832816770 0.155591480
0.333976940 0.082420480 0.155578470
0.834078630 0.832909920 0.155422980
0.583928560 0.582551500 0.155711970
0.584561180 0.332176110 0.155246360
0.333834850 0.583248560 0.155472280
0.834218120 0.332577680 0.155437550
0.333709630 0.832794130 0.155642970
0.083515700 0.083062320 0.155419240
0.083320420 0.833203030 0.155351870
0.833904080 0.082771820 0.155812940
0.420007870 0.415187450 0.233477130
0.419738400 0.163020820 0.234493200
0.167959290 0.414655400 0.236866310
0.668235810 0.165071170 0.235195880
0.167757660 0.667442210 0.234451600
0.917611400 0.915602130 0.234963210
0.915873170 0.667052940 0.234724660
0.667980860 0.915240960 0.234862520
0.167993600 0.163144690 0.234573230
0.915618400 0.415650030 0.234716730
0.917603540 0.165329870 0.234943420
0.668052180 0.415357360 0.235024310
0.418094810 0.914691950 0.234903270
0.417985770 0.665622370 0.235327900
0.167733170 0.915295260 0.234842990
0.667262580 0.665610830 0.234991680
0.474826850 0.351998970 0.330999460
0.395886140 0.509925660 0.318149710
0.251468750 0.430982460 0.323281350
0.086065930 0.510232620 0.320873180
0.389622860 0.440404420 0.337368320
0.169491230 0.421515840 0.313830810
0.531737040 0.466139230 0.403764720
0.282556960 0.596394510 0.430916500
0.398529100 0.472093440 0.411146470
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)
0.66669997 0.66671188 0.99982474
0.41671195 0.91669876 0.99982457
0.41671566 0.66670836 0.99982982
0.16671198 0.91670280 0.99981049
0.91668661 0.41668780 0.99981315
0.91667005 0.16666584 0.99979908
0.66670555 0.41670348 0.99980834
0.16669663 0.16668325 0.99981403
0.91668126 0.91676407 0.99980936
0.91668201 0.66675355 0.99981812
0.66671005 0.91670939 0.99980682
0.16670029 0.66673981 0.99982698
0.66677117 0.16667542 0.99980344
0.41674902 0.41669562 0.99982505
0.41675642 0.16667989 0.99981754
0.16671347 0.41670743 0.99979895
0.75005319 0.74996723 0.07806562
0.75005136 0.50006534 0.07806071
0.50005614 0.75000827 0.07810243
0.00021651 0.49990834 0.07815589
0.50000906 0.00001571 0.07806018
0.24992294 0.25017056 0.07813817
0.25008499 0.00002698 0.07805343
0.00017139 0.25013331 0.07810518
0.50003099 0.50008264 0.07805872
0.25008940 0.75001511 0.07806066
0.24995226 0.49993647 0.07813368
0.00014027 0.74982473 0.07809044
0.75012813 0.24993615 0.07805810
0.75007276 0.00006460 0.07806242
0.49987410 0.25009066 0.07808298
0.99999928 0.00006581 0.07805611
0.33263277 0.33311396 0.15607968
0.08423831 0.58202951 0.15628767
0.08448930 0.33349781 0.15654836
0.83366466 0.58292051 0.15566538
0.58413240 0.08296343 0.15544841
0.58405036 0.83281677 0.15559148
0.33397694 0.08242048 0.15557847
0.83407863 0.83290992 0.15542298
0.58392856 0.58255150 0.15571197
0.58456118 0.33217611 0.15524636
0.33383485 0.58324856 0.15547228
0.83421812 0.33257768 0.15543755
0.33370963 0.83279413 0.15564297
0.08351570 0.08306232 0.15541924
0.08332042 0.83320303 0.15535187
0.83390408 0.08277182 0.15581294
0.42000787 0.41518745 0.23347713
0.41973840 0.16302082 0.23449320
0.16795929 0.41465540 0.23686631
0.66823581 0.16507117 0.23519588
0.16775766 0.66744221 0.23445160
0.91761140 0.91560213 0.23496321
0.91587317 0.66705294 0.23472466
0.66798086 0.91524096 0.23486252
0.16799360 0.16314469 0.23457323
0.91561840 0.41565003 0.23471673
0.91760354 0.16532987 0.23494342
0.66805218 0.41535736 0.23502431
0.41809481 0.91469195 0.23490327
0.41798577 0.66562237 0.23532790
0.16773317 0.91529526 0.23484299
0.66726258 0.66561083 0.23499168
0.47482685 0.35199897 0.33099946
0.39588614 0.50992566 0.31814971
0.25146875 0.43098246 0.32328135
0.08606593 0.51023262 0.32087318
0.38962286 0.44040442 0.33736832
0.16949123 0.42151584 0.31383081
0.53173704 0.46613923 0.40376472
0.28255696 0.59639451 0.43091650
0.39852910 0.47209344 0.41114647
position of ions in cartesian coordinates (Angst):
11.08751986 6.40145881 29.04731829
9.70171745 8.80171710 29.04731336
8.31594930 6.40142501 29.04746588
6.93001518 8.80175589 29.04690430
12.47310075 4.00084335 29.04698158
11.08693292 1.60024824 29.04657281
9.70167266 4.00099390 29.04684184
2.77214913 1.60041540 29.04700714
15.24518923 8.80234418 29.04687147
13.85927673 6.40185891 29.04712597
12.47348031 8.80181916 29.04679768
5.54422824 6.40172698 29.04738337
8.31638213 1.60034022 29.04669948
6.93038604 4.00091843 29.04732730
5.54451838 1.60038314 29.04710912
4.15833237 4.00103182 29.04656903
12.47317054 7.20083814 2.26799440
11.08783162 4.80139588 2.26785175
9.70170575 7.20123218 2.26906382
2.77361731 4.79988844 2.27061696
5.54363753 0.00015084 2.26783636
4.15767863 2.40202190 2.27010215
2.77281684 0.00025905 2.26764025
1.38850168 2.40166424 2.26914371
8.31597668 4.80156199 2.26779394
6.93038742 7.20129786 2.26785030
5.54256853 4.80015853 2.26997171
4.15817105 7.19946992 2.26871548
9.70210411 2.39977120 2.26777593
8.31633978 0.00062026 2.26790143
6.92841922 2.40125474 2.26849875
11.08725682 0.00063188 2.26771811
5.53446683 3.19840603 4.53449086
4.16039320 5.58837790 4.54053347
2.78545285 3.20209158 4.54810714
12.47414741 5.59693287 4.52245445
6.93612112 0.79657645 4.51615094
11.09198605 7.99632106 4.52030747
4.15966274 0.79136329 4.51992950
13.86454084 7.99721545 4.51541214
9.70330265 5.59338980 4.52380800
8.32237299 3.18940122 4.51028090
6.93440282 5.60008265 4.51684443
11.09252060 3.19325691 4.51583544
8.31635791 7.99610369 4.52180338
1.38638203 0.79752594 4.51530349
5.54258449 8.00002975 4.51334622
9.70425258 0.79473670 4.52674142
6.95815612 3.98643768 6.78307331
5.55729543 1.56525044 6.81259259
4.16076932 3.98132918 6.88153716
8.32372737 1.58493695 6.83300714
5.55984491 6.40847110 6.81138401
15.24906044 8.79118777 6.82624752
13.85196885 6.40473351 6.81931706
12.47942948 8.78771998 6.82332223
2.76691267 1.56643978 6.81491766
12.45550478 3.99087916 6.81908668
11.08987654 1.58742087 6.82567257
9.70914046 3.98806908 6.82802262
9.70592443 8.78244864 6.82450612
8.32401075 6.39099784 6.83684264
6.93353438 8.78824134 6.82275484
11.08765384 6.39088704 6.82707464
7.21564649 3.37973115 9.61633203
7.21589744 4.89607011 9.24301582
5.17713860 4.13809405 9.39210233
3.78265337 4.89901740 9.32213919
6.76106956 4.22855935 9.80136276
4.21578430 4.04719995 9.11754137
8.47933489 4.47565308 11.73033820
6.43876390 5.72630398 12.51916284
7.03547865 4.53282265 11.94479582
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4767 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4220843E+04 (-0.2538564E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.554707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003519 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866300
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -400399.26534862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24324569
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00102410
eigenvalues EBANDS = 2458.50916095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4220.84267567 eV
energy without entropy = 4220.84165158 energy(sigma->0) = 4220.84233431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4325630E+04 (-0.3929100E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.554707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003519 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866300
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -400399.26534862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24324569
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00273670
eigenvalues EBANDS = -1867.11751365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.78775972 eV
energy without entropy = -104.78502302 energy(sigma->0) = -104.78684748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10304
total energy-change (2. order) :-0.3215756E+03 (-0.3010871E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.554707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003519 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866300
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -400399.26534862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24324569
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00938203
eigenvalues EBANDS = -2188.70527594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.36340327 eV
energy without entropy = -426.37278531 energy(sigma->0) = -426.36653062
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10848
total energy-change (2. order) :-0.8532416E+01 (-0.8386179E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.554707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003519 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866300
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -400399.26534862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24324569
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01653601
eigenvalues EBANDS = -2197.24484575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.89581911 eV
energy without entropy = -434.91235512 energy(sigma->0) = -434.90133111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11232
total energy-change (2. order) :-0.2913497E+00 (-0.2906707E+00)
number of electron 674.0000014 magnetization 69.8853532
augmentation part 188.3652977 magnetization 53.5903140
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.554707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10070E+02 rms(broyden)= 0.10070E+02
rms(prec ) = 0.10143E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866300
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -400399.26534862
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.24324569
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01632309
eigenvalues EBANDS = -2197.53598254
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.18716882 eV
energy without entropy = -435.20349191 energy(sigma->0) = -435.19260985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4574997E+02 (-0.1071089E+02)
number of electron 674.0000015 magnetization 67.2614511
augmentation part 199.7092713 magnetization 50.9557609
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.917943 electrons x Angstroem
Tr[quadrupol] -14388.207903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024651 eV
added-field ion interaction 16.636254 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74261E+01 rms(broyden)= 0.74253E+01
rms(prec ) = 0.80104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8544
0.8544
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.26378571
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399544.83148793
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.45855718
PAW double counting = 52159.01957541 -50451.24613011
entropy T*S EENTRO = 0.01158578
eigenvalues EBANDS = -2937.96708966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.43719677 eV
energy without entropy = -389.44878254 energy(sigma->0) = -389.44105869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11490
total energy-change (2. order) :-0.4507569E+03 (-0.4805674E+02)
number of electron 674.0000013 magnetization 65.7820201
augmentation part 181.1161177 magnetization 44.7891600
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -7.064922 electrons x Angstroem
Tr[quadrupol] -14411.712647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.460201 eV
added-field ion interaction -106.961454 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15218E+02 rms(broyden)= 0.15218E+02
rms(prec ) = 0.20585E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5807
1.0156 0.1459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1245.23052757
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -400460.39509823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.50652907
PAW double counting = 55881.65255856 -54204.58149512
entropy T*S EENTRO = 0.00259586
eigenvalues EBANDS = -2308.46373741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -840.19411284 eV
energy without entropy = -840.19670869 energy(sigma->0) = -840.19497812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9945
total energy-change (2. order) : 0.3448267E+03 (-0.1138018E+02)
number of electron 674.0000015 magnetization 62.7511473
augmentation part 195.0087770 magnetization 51.2595234
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.469570 electrons x Angstroem
Tr[quadrupol] -14408.477038
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.063180 eV
added-field ion interaction 35.402867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91088E+01 rms(broyden)= 0.91085E+01
rms(prec ) = 0.10271E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6233
1.3818 0.3342 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.99186927
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -400242.85139704
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.95155047
PAW double counting = 57812.69614627 -56159.88357081
entropy T*S EENTRO = 0.00232443
eigenvalues EBANDS = -2300.12835387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.36742442 eV
energy without entropy = -495.36974885 energy(sigma->0) = -495.36819923
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10198
total energy-change (2. order) : 0.8144122E+02 (-0.7229870E+01)
number of electron 674.0000015 magnetization 59.8677309
augmentation part 200.5388331 magnetization 50.0632317
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.610387 electrons x Angstroem
Tr[quadrupol] -14385.413379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010900 eV
added-field ion interaction -18.346907 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57470E+01 rms(broyden)= 0.57468E+01
rms(prec ) = 0.76599E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7208
1.7526 0.6568 0.3527 0.1211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.29437520
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399538.55999830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.85982631
PAW double counting = 60797.50544945 -59177.12118405
entropy T*S EENTRO = -0.03037386
eigenvalues EBANDS = -2842.72830292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.92620131 eV
energy without entropy = -413.89582745 energy(sigma->0) = -413.91607669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.3264770E+02 (-0.3809714E+01)
number of electron 674.0000015 magnetization 57.9420099
augmentation part 200.1226922 magnetization 43.2594757
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.196671 electrons x Angstroem
Tr[quadrupol] -14410.945161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.141165 eV
added-field ion interaction -66.027221 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37740E+01 rms(broyden)= 0.37738E+01
rms(prec ) = 0.51931E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7101
1.9078 0.5907 0.5907 0.3373 0.1241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.48379533
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -400164.32671832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.06774818
PAW double counting = 61543.42101042 -59917.86532877
entropy T*S EENTRO = -0.01637214
eigenvalues EBANDS = -2145.89664020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.27849863 eV
energy without entropy = -381.26212649 energy(sigma->0) = -381.27304125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) :-0.1453612E+01 (-0.2004263E+01)
number of electron 674.0000016 magnetization 56.4690890
augmentation part 200.4654037 magnetization 40.2398375
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.416760 electrons x Angstroem
Tr[quadrupol] -14417.744346
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005081 eV
added-field ion interaction -15.013803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41509E+01 rms(broyden)= 0.41503E+01
rms(prec ) = 0.53063E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6696
2.1447 0.5842 0.4589 0.4589 0.1249 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.63329814
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -400282.94271897
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.97529670
PAW double counting = 62144.77563004 -60522.35513968
entropy T*S EENTRO = -0.01294597
eigenvalues EBANDS = -2076.65953762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.73211051 eV
energy without entropy = -382.71916454 energy(sigma->0) = -382.72779518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9968
total energy-change (2. order) : 0.9445756E+01 (-0.5995735E+00)
number of electron 674.0000015 magnetization 55.4768198
augmentation part 200.5909522 magnetization 39.9739770
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.023296 electrons x Angstroem
Tr[quadrupol] -14411.799014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000016 eV
added-field ion interaction -0.978236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26383E+01 rms(broyden)= 0.26382E+01
rms(prec ) = 0.32595E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6529
2.0454 0.5942 0.5942 0.4749 0.4749 0.1246 0.2618
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.67392972
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -400161.58925401
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.04427358
PAW double counting = 62769.96424736 -61154.76854693
entropy T*S EENTRO = -0.00995049
eigenvalues EBANDS = -2193.45506077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.28635468 eV
energy without entropy = -373.27640419 energy(sigma->0) = -373.28303785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10151
total energy-change (2. order) : 0.7784146E+00 (-0.3060113E+00)
number of electron 674.0000015 magnetization 54.6128511
augmentation part 200.9605629 magnetization 38.3919290
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.296167 electrons x Angstroem
Tr[quadrupol] -14405.855808
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002566 eV
added-field ion interaction 15.087691 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19709E+01 rms(broyden)= 0.19709E+01
rms(prec ) = 0.24760E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
2.0639 0.6644 0.6644 0.1247 0.4336 0.4336 0.3812 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.73730634
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -400015.13346261
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.07641243
PAW double counting = 62445.24330489 -60827.55312913
entropy T*S EENTRO = -0.00069457
eigenvalues EBANDS = -2356.73168427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.50794006 eV
energy without entropy = -372.50724549 energy(sigma->0) = -372.50770853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10262
total energy-change (2. order) :-0.1426589E+01 (-0.1537447E+00)
number of electron 674.0000015 magnetization 52.6342980
augmentation part 200.9806600 magnetization 37.2047339
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.381730 electrons x Angstroem
Tr[quadrupol] -14401.704236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004263 eV
added-field ion interaction 18.307603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12991E+01 rms(broyden)= 0.12990E+01
rms(prec ) = 0.13965E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6596
2.1279 0.8940 0.8940 0.5500 0.4309 0.4309 0.1247 0.2721 0.2123
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.95552157
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399929.30984604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.19071047
PAW double counting = 62455.88322044 -60838.43850314
entropy T*S EENTRO = -0.01378563
eigenvalues EBANDS = -2444.05585381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.93452927 eV
energy without entropy = -373.92074364 energy(sigma->0) = -373.92993406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10531
total energy-change (2. order) :-0.7136342E+01 (-0.1709552E+00)
number of electron 674.0000015 magnetization 50.3492290
augmentation part 201.0455002 magnetization 35.3408318
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.501191 electrons x Angstroem
Tr[quadrupol] -14395.988457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007349 eV
added-field ion interaction 21.046171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17632E+01 rms(broyden)= 0.17632E+01
rms(prec ) = 0.21634E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6540
2.0117 0.9679 0.9679 0.6085 0.6085 0.3954 0.3954 0.1247 0.2493 0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.69100432
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399828.13669678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.76214832
PAW double counting = 62615.01204409 -60999.04201498
entropy T*S EENTRO = -0.01469464
eigenvalues EBANDS = -2549.19666874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.07087155 eV
energy without entropy = -381.05617691 energy(sigma->0) = -381.06597334
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10618
total energy-change (2. order) :-0.3036697E+01 (-0.1677719E+00)
number of electron 674.0000015 magnetization 48.0301029
augmentation part 200.5969460 magnetization 32.6596033
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.513694 electrons x Angstroem
Tr[quadrupol] -14396.838765
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007720 eV
added-field ion interaction 13.907885 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13176E+01 rms(broyden)= 0.13175E+01
rms(prec ) = 0.16127E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6808
1.6824 1.6824 0.9398 0.7140 0.7140 0.3827 0.3827 0.3967 0.1247 0.2733
0.1961
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.55234707
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399880.75579722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.03694000
PAW double counting = 62535.46546982 -60916.58212727
entropy T*S EENTRO = -0.01824967
eigenvalues EBANDS = -2493.66015781
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.10756821 eV
energy without entropy = -384.08931854 energy(sigma->0) = -384.10148499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10938
total energy-change (2. order) :-0.4667764E+01 (-0.1775938E+00)
number of electron 674.0000015 magnetization 45.7252662
augmentation part 200.2102333 magnetization 30.7543915
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.447609 electrons x Angstroem
Tr[quadrupol] -14398.359831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005861 eV
added-field ion interaction 9.447701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94343E+00 rms(broyden)= 0.94340E+00
rms(prec ) = 0.10544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7008
1.9235 1.9235 0.9764 0.6807 0.6807 0.6673 0.3739 0.3739 0.1247 0.2668
0.2295 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.09402119
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399934.16753819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.64999645
PAW double counting = 62428.27096560 -60807.00868302
entropy T*S EENTRO = -0.00213853
eigenvalues EBANDS = -2439.46596288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.77533252 eV
energy without entropy = -388.77319399 energy(sigma->0) = -388.77461968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10371
total energy-change (2. order) :-0.2653704E+01 (-0.7630476E-01)
number of electron 674.0000015 magnetization 43.9488150
augmentation part 200.2013693 magnetization 29.5518639
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.568402 electrons x Angstroem
Tr[quadrupol] -14397.768410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009452 eV
added-field ion interaction 15.389065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68304E+00 rms(broyden)= 0.68303E+00
rms(prec ) = 0.76018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
2.0252 2.0252 0.9688 0.6768 0.6768 0.6967 0.4055 0.4055 0.1247 0.3668
0.2560 0.2560 0.1918
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.03179522
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399920.58650421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.73188879
PAW double counting = 62446.92784525 -60826.22714981
entropy T*S EENTRO = -0.00402116
eigenvalues EBANDS = -2459.15689739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.42903645 eV
energy without entropy = -391.42501529 energy(sigma->0) = -391.42769607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10637
total energy-change (2. order) :-0.2791534E+01 (-0.5467649E-01)
number of electron 674.0000015 magnetization 41.9547125
augmentation part 200.3148248 magnetization 28.2846534
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.693938 electrons x Angstroem
Tr[quadrupol] -14397.016116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014088 eV
added-field ion interaction 33.280954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67428E+00 rms(broyden)= 0.67427E+00
rms(prec ) = 0.75694E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7041
2.1458 2.1458 0.7196 0.7196 0.8185 0.8185 0.5874 0.4002 0.4002 0.1247
0.2918 0.2688 0.2240 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.91904798
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399881.51262485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.58667592
PAW double counting = 62417.78010645 -60797.59144721
entropy T*S EENTRO = -0.00847874
eigenvalues EBANDS = -2516.24785655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.22057014 eV
energy without entropy = -394.21209140 energy(sigma->0) = -394.21774389
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11107
total energy-change (2. order) :-0.2428628E+01 (-0.5458788E-01)
number of electron 674.0000015 magnetization 39.1406359
augmentation part 200.4280704 magnetization 26.3670852
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.799630 electrons x Angstroem
Tr[quadrupol] -14395.937441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018706 eV
added-field ion interaction 40.735635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63214E+00 rms(broyden)= 0.63213E+00
rms(prec ) = 0.69337E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7156
2.2231 2.2231 1.0040 1.0040 0.7293 0.7293 0.5117 0.5117 0.3815 0.3815
0.1247 0.2642 0.2431 0.2130 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.36911078
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399845.19456655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.84527593
PAW double counting = 62335.70918135 -60715.38281259
entropy T*S EENTRO = -0.01685744
eigenvalues EBANDS = -2560.83253677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.64919843 eV
energy without entropy = -396.63234100 energy(sigma->0) = -396.64357929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11670
total energy-change (2. order) :-0.2835006E+01 (-0.8288515E-01)
number of electron 674.0000015 magnetization 35.8111803
augmentation part 200.4851814 magnetization 24.2425178
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.918246 electrons x Angstroem
Tr[quadrupol] -14394.975992
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024667 eV
added-field ion interaction 49.518013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62810E+00 rms(broyden)= 0.62810E+00
rms(prec ) = 0.68034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7501
2.3034 2.3034 1.2985 1.2985 0.6891 0.6891 0.6390 0.6390 0.3848 0.3848
0.1247 0.3436 0.2545 0.2545 0.1916 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.14552776
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399812.55843277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.95723758
PAW double counting = 62248.21102977 -60627.61230586
entropy T*S EENTRO = -0.01733709
eigenvalues EBANDS = -2603.46393104
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.48420478 eV
energy without entropy = -399.46686769 energy(sigma->0) = -399.47842575
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11828
total energy-change (2. order) :-0.2975881E+01 (-0.8682504E-01)
number of electron 674.0000015 magnetization 30.5393430
augmentation part 200.4072323 magnetization 20.0997996
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.976279 electrons x Angstroem
Tr[quadrupol] -14394.034950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027883 eV
added-field ion interaction 46.821875 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65639E+00 rms(broyden)= 0.65638E+00
rms(prec ) = 0.73904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8468
3.7673 2.2822 1.4847 1.4847 0.6990 0.6990 0.6695 0.6695 0.5376 0.3864
0.3864 0.1247 0.3053 0.2603 0.2448 0.1913 0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.44617306
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399797.56769474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.85093917
PAW double counting = 62201.86340991 -60581.12162320
entropy T*S EENTRO = -0.01566449
eigenvalues EBANDS = -2616.76963278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.46008620 eV
energy without entropy = -402.44442171 energy(sigma->0) = -402.45486470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12850
total energy-change (2. order) :-0.4165428E+01 (-0.1718006E+00)
number of electron 674.0000015 magnetization 25.1891116
augmentation part 200.2242522 magnetization 17.0434346
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.938533 electrons x Angstroem
Tr[quadrupol] -14393.997461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025769 eV
added-field ion interaction 42.211377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75821E+00 rms(broyden)= 0.75820E+00
rms(prec ) = 0.86943E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8988
4.9900 2.4149 1.5326 1.5326 0.7101 0.7101 0.6750 0.6750 0.6024 0.3834
0.3834 0.1247 0.3281 0.2589 0.2403 0.2289 0.1910 0.1979
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.83778970
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399797.15460116
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.84291262
PAW double counting = 62106.60374711 -60485.38202755
entropy T*S EENTRO = -0.02973973
eigenvalues EBANDS = -2614.19760205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.62551419 eV
energy without entropy = -406.59577446 energy(sigma->0) = -406.61560095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12648
total energy-change (2. order) :-0.2875608E+01 (-0.1355017E+00)
number of electron 674.0000015 magnetization 23.9332586
augmentation part 200.0961088 magnetization 18.2274024
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.874909 electrons x Angstroem
Tr[quadrupol] -14396.623849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022394 eV
added-field ion interaction 73.284846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67009E+00 rms(broyden)= 0.67008E+00
rms(prec ) = 0.72956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8589
5.0601 2.4290 1.5399 1.5399 0.7108 0.7108 0.6780 0.6780 0.5951 0.3833
0.3833 0.1247 0.3285 0.2593 0.2398 0.2240 0.1907 0.1963 0.0472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.91463438
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399807.33957507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.58331835
PAW double counting = 61977.63063279 -60355.68805613
entropy T*S EENTRO = -0.02650235
eigenvalues EBANDS = -2636.42958065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.50112181 eV
energy without entropy = -409.47461946 energy(sigma->0) = -409.49228770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10597
total energy-change (2. order) :-0.7771265E+00 (-0.9380259E-02)
number of electron 674.0000015 magnetization 24.6492312
augmentation part 200.0600235 magnetization 19.5369139
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.815953 electrons x Angstroem
Tr[quadrupol] -14395.773665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019477 eV
added-field ion interaction 46.436165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63973E+00 rms(broyden)= 0.63973E+00
rms(prec ) = 0.69480E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8387
5.0368 2.4065 1.5235 1.5235 0.7106 0.7106 0.6746 0.6746 0.6133 0.3509
0.3828 0.3828 0.3393 0.1247 0.2593 0.2472 0.2472 0.1982 0.1904 0.1771
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.06886932
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399812.68346541
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92558590
PAW double counting = 61949.16440966 -60327.05009461
entropy T*S EENTRO = -0.02250345
eigenvalues EBANDS = -2604.53505660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27824833 eV
energy without entropy = -410.25574488 energy(sigma->0) = -410.27074718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10270
total energy-change (2. order) : 0.4082429E+00 (-0.2178577E-02)
number of electron 674.0000015 magnetization 25.3479648
augmentation part 200.0771467 magnetization 19.8622948
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.867211 electrons x Angstroem
Tr[quadrupol] -14396.792861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022001 eV
added-field ion interaction 75.227511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63422E+00 rms(broyden)= 0.63422E+00
rms(prec ) = 0.68520E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8411
4.9566 2.3949 1.5095 1.5095 1.0342 0.7120 0.7120 0.6783 0.6783 0.5938
0.3806 0.3806 0.1247 0.3394 0.2938 0.2938 0.2603 0.2409 0.2039 0.1914
0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.85769144
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399808.10884275
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27074404
PAW double counting = 61960.60130712 -60338.54953736
entropy T*S EENTRO = -0.02616950
eigenvalues EBANDS = -2637.76920524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.87000539 eV
energy without entropy = -409.84383589 energy(sigma->0) = -409.86128222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10314
total energy-change (2. order) : 0.2695520E+00 (-0.1366134E-02)
number of electron 674.0000015 magnetization 27.8987788
augmentation part 200.0912885 magnetization 22.0209981
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.911616 electrons x Angstroem
Tr[quadrupol] -14397.329017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024312 eV
added-field ion interaction 92.679021 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62306E+00 rms(broyden)= 0.62306E+00
rms(prec ) = 0.67226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8952
4.8516 2.5830 2.3461 1.4928 1.4928 0.7167 0.7167 0.6975 0.6975 0.5144
0.5144 0.5242 0.3866 0.3866 0.1247 0.3234 0.2570 0.2570 0.2454 0.2018
0.1912 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1446.30689094
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399803.21762251
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.50607946
PAW double counting = 61966.63622958 -60344.58955913
entropy T*S EENTRO = -0.02907169
eigenvalues EBANDS = -2660.06740691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60045340 eV
energy without entropy = -409.57138170 energy(sigma->0) = -409.59076283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12584
total energy-change (2. order) : 0.6834206E+00 (-0.8956145E-02)
number of electron 674.0000015 magnetization 32.3071459
augmentation part 200.1245121 magnetization 25.0320659
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.925395 electrons x Angstroem
Tr[quadrupol] -14394.563401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025053 eV
added-field ion interaction 60.947635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71689E+00 rms(broyden)= 0.71688E+00
rms(prec ) = 0.82048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9717
4.9631 4.5558 2.3649 1.4739 1.4739 0.7214 0.7214 0.6921 0.6921 0.6731
0.6731 0.5615 0.3844 0.3844 0.1247 0.3250 0.2656 0.2656 0.2442 0.2231
0.2027 0.1912 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.57476432
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399788.22080271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.27387952
PAW double counting = 62000.58793177 -60378.68599649
entropy T*S EENTRO = -0.03016523
eigenvalues EBANDS = -2643.27065080
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.91703276 eV
energy without entropy = -408.88686754 energy(sigma->0) = -408.90697769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14245
total energy-change (2. order) : 0.1170862E+01 (-0.1689291E-01)
number of electron 674.0000015 magnetization 36.6544136
augmentation part 200.1457314 magnetization 27.1437109
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.012823 electrons x Angstroem
Tr[quadrupol] -14392.786382
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030010 eV
added-field ion interaction 54.618243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72409E+00 rms(broyden)= 0.72408E+00
rms(prec ) = 0.82403E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0257
6.3263 5.0137 2.4367 1.4518 1.4518 0.7148 0.7148 0.7883 0.7883 0.6507
0.6507 0.5963 0.3833 0.3833 0.1247 0.3338 0.3083 0.2645 0.2461 0.2461
0.2027 0.1912 0.1737 0.1737
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.24041537
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399773.44347236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.73828773
PAW double counting = 62045.09208457 -60423.25653903
entropy T*S EENTRO = -0.01154805
eigenvalues EBANDS = -2651.95940539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.74617029 eV
energy without entropy = -407.73462224 energy(sigma->0) = -407.74232094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14187
total energy-change (2. order) : 0.5400993E+00 (-0.1529784E-01)
number of electron 674.0000015 magnetization 26.5051567
augmentation part 200.1206339 magnetization 16.1009516
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.105475 electrons x Angstroem
Tr[quadrupol] -14391.691491
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035752 eV
added-field ion interaction 53.018070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74030E+00 rms(broyden)= 0.74029E+00
rms(prec ) = 0.76657E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9311
6.2457 2.3200 1.8788 1.8788 1.4397 1.4397 0.7138 0.7138 0.8378 0.8378
0.7075 0.5948 0.5948 0.3835 0.3835 0.1247 0.3575 0.3151 0.2599 0.2534
0.2461 0.2023 0.1911 0.1834 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.63450073
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399764.16128382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.63245061
PAW double counting = 62055.69438432 -60433.64456294
entropy T*S EENTRO = 0.00037934
eigenvalues EBANDS = -2660.21594612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.20607101 eV
energy without entropy = -407.20645035 energy(sigma->0) = -407.20619746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15623
total energy-change (2. order) :-0.3903616E+01 (-0.7146004E-01)
number of electron 674.0000015 magnetization 16.9354352
augmentation part 200.0318257 magnetization 9.8713747
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.818426 electrons x Angstroem
Tr[quadrupol] -14395.073201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019596 eV
added-field ion interaction 31.925724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53051E+00 rms(broyden)= 0.53049E+00
rms(prec ) = 0.54035E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0879
9.2622 2.5087 2.5087 2.2597 1.4318 1.4318 1.0311 1.0311 0.7108 0.7108
0.6434 0.6434 0.5337 0.5337 0.3839 0.3839 0.1247 0.3329 0.3098 0.2588
0.2588 0.2440 0.2021 0.1912 0.1832 0.1726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.55831014
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399820.81997080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.45168526
PAW double counting = 61978.72382392 -60356.50067599
entropy T*S EENTRO = -0.03017047
eigenvalues EBANDS = -2582.34669626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.10968733 eV
energy without entropy = -411.07951686 energy(sigma->0) = -411.09963051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16094
total energy-change (2. order) :-0.2505598E+01 (-0.7179621E-01)
number of electron 674.0000015 magnetization 8.8342979
augmentation part 199.9492909 magnetization 5.8248485
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.544635 electrons x Angstroem
Tr[quadrupol] -14400.271759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008678 eV
added-field ion interaction 40.745245 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63155E+00 rms(broyden)= 0.63152E+00
rms(prec ) = 0.66803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1483
11.3522 2.6674 2.6674 2.2114 1.4625 1.4625 1.0627 1.0627 0.7108 0.7108
0.6539 0.6539 0.5090 0.5090 0.3840 0.3840 0.1247 0.3258 0.3258 0.2637
0.2637 0.2433 0.2433 0.2021 0.1912 0.1727 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.38874897
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399876.48330919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.14602643
PAW double counting = 61900.18750606 -60277.78324427
entropy T*S EENTRO = -0.00348415
eigenvalues EBANDS = -2535.92153587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.61528515 eV
energy without entropy = -413.61180100 energy(sigma->0) = -413.61412377
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15168
total energy-change (2. order) :-0.9167876E+00 (-0.3242372E-01)
number of electron 674.0000015 magnetization 3.7678999
augmentation part 199.9442991 magnetization 2.3213824
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.288416 electrons x Angstroem
Tr[quadrupol] -14402.941389
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002434 eV
added-field ion interaction 25.019066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41623E+00 rms(broyden)= 0.41622E+00
rms(prec ) = 0.44453E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1671
12.8218 2.6446 2.6446 2.1723 1.4833 1.4833 1.0681 1.0681 0.7107 0.7107
0.6427 0.6427 0.5091 0.5091 0.3843 0.3843 0.1247 0.3307 0.3307 0.2688
0.2688 0.2398 0.2436 0.2436 0.2021 0.1911 0.1727 0.1831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.66881431
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399912.93080156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.19662184
PAW double counting = 61856.50826794 -60234.21846599
entropy T*S EENTRO = 0.01377666
eigenvalues EBANDS = -2483.62429283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.53207277 eV
energy without entropy = -414.54584943 energy(sigma->0) = -414.53666499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13677
total energy-change (2. order) :-0.5524032E+00 (-0.1400014E-01)
number of electron 674.0000015 magnetization 2.4638356
augmentation part 199.9630190 magnetization 1.8756919
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.067051 electrons x Angstroem
Tr[quadrupol] -14404.170216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000132 eV
added-field ion interaction 3.215747 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33912E+00 rms(broyden)= 0.33912E+00
rms(prec ) = 0.34951E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1518
13.2003 2.6204 2.6204 2.1414 1.4962 1.4962 1.0606 1.0606 0.7104 0.7104
0.6239 0.6239 0.5421 0.5421 0.3844 0.3844 0.3570 0.3570 0.1247 0.3435
0.3099 0.2595 0.2595 0.2432 0.2021 0.1911 0.1862 0.1725 0.1772
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.86779707
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399933.91022337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.60972366
PAW double counting = 61838.21308507 -60216.11572877
entropy T*S EENTRO = 0.00887119
eigenvalues EBANDS = -2440.61200772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.08447601 eV
energy without entropy = -415.09334721 energy(sigma->0) = -415.08743308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.3001868E-01 (-0.2219172E-02)
number of electron 674.0000015 magnetization 3.7112750
augmentation part 199.9702190 magnetization 3.4700237
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.011692 electrons x Angstroem
Tr[quadrupol] -14404.832742
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.316549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32362E+00 rms(broyden)= 0.32362E+00
rms(prec ) = 0.33690E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1857
13.7478 2.8062 2.8062 1.9099 1.6207 1.6207 0.9463 0.9463 0.9505 0.9505
0.7126 0.7126 0.6219 0.6219 0.5311 0.5311 0.3838 0.3838 0.1247 0.3338
0.3338 0.2965 0.2582 0.2582 0.2444 0.2021 0.1912 0.1828 0.1725 0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.33562931
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399940.54261532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56665996
PAW double counting = 61851.69416570 -60229.79657613
entropy T*S EENTRO = 0.00717588
eigenvalues EBANDS = -2430.23294096
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.11449469 eV
energy without entropy = -415.12167057 energy(sigma->0) = -415.11688665
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11745
total energy-change (2. order) :-0.4576574E+00 (-0.4421754E-02)
number of electron 674.0000015 magnetization 3.4407275
augmentation part 199.9906895 magnetization 3.0395935
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.000448 electrons x Angstroem
Tr[quadrupol] -14404.736759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.008127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27225E+00 rms(broyden)= 0.27225E+00
rms(prec ) = 0.31395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2817
16.8742 2.7409 2.7409 2.0339 2.0339 1.4220 1.2246 1.2246 0.8896 0.8896
0.7113 0.7113 0.6234 0.6234 0.5447 0.4615 0.4615 0.3836 0.3836 0.3670
0.1247 0.3089 0.2771 0.2582 0.2582 0.2439 0.2021 0.1912 0.1827 0.1726
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66030912
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399933.46435849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.00152931
PAW double counting = 61923.16030882 -60301.85526848
entropy T*S EENTRO = 0.00660884
eigenvalues EBANDS = -2436.93528805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57215206 eV
energy without entropy = -415.57876090 energy(sigma->0) = -415.57435501
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12432
total energy-change (2. order) :-0.4197707E+00 (-0.5761982E-02)
number of electron 674.0000015 magnetization 1.5751422
augmentation part 200.0340959 magnetization 1.2438092
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.002721 electrons x Angstroem
Tr[quadrupol] -14405.123456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.146709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25215E+00 rms(broyden)= 0.25214E+00
rms(prec ) = 0.30964E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
19.2188 2.5293 2.5293 2.1953 2.1953 1.4273 1.2842 1.2842 0.8599 0.8599
0.7103 0.7103 0.6801 0.6801 0.6224 0.4654 0.4654 0.3834 0.3834 0.3968
0.1247 0.3288 0.3089 0.2595 0.2595 0.2442 0.2550 0.2021 0.1912 0.1827
0.1726 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.50547252
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399927.34110350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40435938
PAW double counting = 61960.95534214 -60340.16441986
entropy T*S EENTRO = 0.00359116
eigenvalues EBANDS = -2442.20917142
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99192273 eV
energy without entropy = -415.99551389 energy(sigma->0) = -415.99311978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11332
total energy-change (2. order) :-0.4604602E-01 (-0.2753825E-02)
number of electron 674.0000015 magnetization 0.9004715
augmentation part 200.0551163 magnetization 0.9261782
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.096050 electrons x Angstroem
Tr[quadrupol] -14405.683685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000270 eV
added-field ion interaction -3.173627 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18141E+00 rms(broyden)= 0.18141E+00
rms(prec ) = 0.20558E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3647
20.8078 2.4431 2.4431 2.2926 2.2926 1.5594 1.3068 1.3068 0.9438 0.9438
0.7110 0.7110 0.7172 0.7172 0.6137 0.5220 0.4714 0.4714 0.3836 0.3836
0.1247 0.3460 0.3184 0.2916 0.2582 0.2582 0.2445 0.2349 0.2021 0.1912
0.1827 0.1726 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.47828493
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399927.46880086
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.21757705
PAW double counting = 61944.59739090 -60323.89644975
entropy T*S EENTRO = 0.00480600
eigenvalues EBANDS = -2438.82478388
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.03796875 eV
energy without entropy = -416.04277475 energy(sigma->0) = -416.03957075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10603
total energy-change (2. order) :-0.1893636E+00 (-0.1073960E-02)
number of electron 674.0000015 magnetization 0.8613969
augmentation part 200.0638127 magnetization 0.9780618
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.117304 electrons x Angstroem
Tr[quadrupol] -14405.737912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -2.475933 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16632E+00 rms(broyden)= 0.16632E+00
rms(prec ) = 0.18176E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3588
21.4203 2.4355 2.4355 2.3140 2.3140 1.6701 1.3227 1.3227 1.0010 1.0010
0.7113 0.7113 0.7137 0.7137 0.5724 0.5724 0.4854 0.4854 0.3836 0.3836
0.1247 0.3458 0.3458 0.3020 0.2583 0.2583 0.2521 0.2435 0.2021 0.1912
0.1726 0.1670 0.1822 0.1844
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.17584646
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399923.40214876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.96009910
PAW double counting = 61935.65394327 -60314.94217409
entropy T*S EENTRO = 0.00442688
eigenvalues EBANDS = -2443.53133212
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.22733238 eV
energy without entropy = -416.23175927 energy(sigma->0) = -416.22880801
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10378
total energy-change (2. order) :-0.1516446E+00 (-0.5318154E-03)
number of electron 674.0000015 magnetization 1.0079124
augmentation part 200.0665777 magnetization 1.0992442
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.096720 electrons x Angstroem
Tr[quadrupol] -14405.486985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000274 eV
added-field ion interaction -4.638632 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13272E+00 rms(broyden)= 0.13272E+00
rms(prec ) = 0.14595E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3511
21.6836 2.4404 2.4404 2.3003 2.3003 1.7480 1.3427 1.3427 1.0506 1.0506
0.7118 0.7118 0.7371 0.7371 0.5998 0.5998 0.5793 0.4823 0.4823 0.3835
0.3835 0.3553 0.1247 0.3126 0.2980 0.2583 0.2583 0.2439 0.2469 0.2021
0.1912 0.1827 0.1726 0.1663 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.01327628
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399917.27009976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76182621
PAW double counting = 61935.39026253 -60314.67477084
entropy T*S EENTRO = 0.00408762
eigenvalues EBANDS = -2447.45756588
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37897698 eV
energy without entropy = -416.38306460 energy(sigma->0) = -416.38033952
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10577
total energy-change (2. order) :-0.1457528E+00 (-0.4508896E-03)
number of electron 674.0000015 magnetization 0.9998569
augmentation part 200.0767826 magnetization 1.0454770
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.064627 electrons x Angstroem
Tr[quadrupol] -14405.131372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000122 eV
added-field ion interaction -4.063566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12401E+00 rms(broyden)= 0.12401E+00
rms(prec ) = 0.14192E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3494
21.8973 2.4416 2.4416 2.3645 2.3645 1.9521 1.3226 1.3226 1.0884 1.0884
0.8606 0.8606 0.7112 0.7112 0.6580 0.6580 0.6088 0.4789 0.4789 0.3835
0.3835 0.3642 0.1247 0.3174 0.3151 0.2939 0.2582 0.2582 0.2453 0.2421
0.2021 0.1912 0.1827 0.1726 0.1675 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.58849404
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399907.06260441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56113056
PAW double counting = 61938.90241867 -60318.22269988
entropy T*S EENTRO = 0.00352203
eigenvalues EBANDS = -2458.14899767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52472980 eV
energy without entropy = -416.52825182 energy(sigma->0) = -416.52590381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11642
total energy-change (2. order) :-0.1270677E+00 (-0.9188301E-03)
number of electron 674.0000015 magnetization 1.1511285
augmentation part 200.0999910 magnetization 1.1683745
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.029653 electrons x Angstroem
Tr[quadrupol] -14404.471534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.952959 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10072E+00 rms(broyden)= 0.10072E+00
rms(prec ) = 0.11679E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3471
21.9152 2.4492 2.4492 2.5295 2.5295 2.0675 1.3943 1.3943 1.0793 1.0793
0.9400 0.9400 0.7108 0.7108 0.6692 0.6692 0.5884 0.4866 0.4866 0.5087
0.3836 0.3836 0.1247 0.3501 0.3339 0.3043 0.2799 0.2584 0.2584 0.2446
0.2419 0.2021 0.1912 0.1827 0.1726 0.1675 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.69919720
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399885.70590649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32070895
PAW double counting = 61942.07006752 -60321.45974495
entropy T*S EENTRO = 0.00306481
eigenvalues EBANDS = -2481.43319137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.65179747 eV
energy without entropy = -416.65486228 energy(sigma->0) = -416.65281907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11343
total energy-change (2. order) :-0.1144564E+00 (-0.6542439E-03)
number of electron 674.0000015 magnetization 1.6424552
augmentation part 200.1194507 magnetization 1.5967244
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.010518 electrons x Angstroem
Tr[quadrupol] -14403.725236
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction 0.692705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75868E-01 rms(broyden)= 0.75867E-01
rms(prec ) = 0.86883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3492
21.7984 2.4487 2.4487 2.7383 2.7383 2.2808 1.4885 1.4885 1.0822 1.0822
1.0125 1.0125 0.7109 0.7109 0.6820 0.6820 0.6304 0.6304 0.4954 0.4954
0.3836 0.3836 0.4017 0.1247 0.3534 0.3104 0.2992 0.2731 0.2585 0.2585
0.2444 0.2405 0.2021 0.1912 0.1827 0.1726 0.1675 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34488373
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399864.48590733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.11650152
PAW double counting = 61947.70349471 -60327.15227799
entropy T*S EENTRO = 0.00282757
eigenvalues EBANDS = -2505.14978296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.76625390 eV
energy without entropy = -416.76908147 energy(sigma->0) = -416.76719643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12807
total energy-change (2. order) :-0.1940365E+00 (-0.1702537E-02)
number of electron 674.0000015 magnetization 1.4332122
augmentation part 200.1486821 magnetization 1.2172866
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.104514 electrons x Angstroem
Tr[quadrupol] -14402.043503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000320 eV
added-field ion interaction 5.636115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52183E-01 rms(broyden)= 0.52179E-01
rms(prec ) = 0.53764E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3566
21.9723 3.5400 2.4607 2.4607 2.4439 2.0382 1.6862 1.6862 1.1905 1.1905
0.9801 0.9801 0.7110 0.7110 0.6869 0.6869 0.7009 0.7009 0.5465 0.4856
0.4856 0.3836 0.3836 0.1247 0.3480 0.3480 0.3224 0.2996 0.2689 0.2584
0.2584 0.2445 0.2408 0.2021 0.1912 0.1827 0.1726 0.1675 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.28797742
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399823.33049209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.79413442
PAW double counting = 61958.85884050 -60338.38014269
entropy T*S EENTRO = 0.00262634
eigenvalues EBANDS = -2551.04724117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.96029041 eV
energy without entropy = -416.96291675 energy(sigma->0) = -416.96116586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11473
total energy-change (2. order) :-0.9911654E-01 (-0.5518617E-03)
number of electron 674.0000015 magnetization 0.9178708
augmentation part 200.1653299 magnetization 0.6985598
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.161339 electrons x Angstroem
Tr[quadrupol] -14401.047901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000762 eV
added-field ion interaction 7.256388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43972E-01 rms(broyden)= 0.43970E-01
rms(prec ) = 0.45460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3860
22.1936 4.7977 2.4718 2.4718 2.6049 2.1414 2.1414 1.3622 1.2487 1.2487
0.9730 0.9730 0.7110 0.7110 0.7761 0.7761 0.6817 0.6817 0.5786 0.4899
0.4899 0.3836 0.3836 0.3904 0.1247 0.3603 0.3173 0.3113 0.2956 0.2652
0.2585 0.2585 0.2445 0.2406 0.2021 0.1912 0.1827 0.1726 0.1675 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.90780800
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399800.44569750
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63648946
PAW double counting = 61960.67513874 -60340.21969749
entropy T*S EENTRO = 0.00271495
eigenvalues EBANDS = -2575.47016996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05940695 eV
energy without entropy = -417.06212190 energy(sigma->0) = -417.06031193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11799
total energy-change (2. order) :-0.2096829E-01 (-0.7417642E-03)
number of electron 674.0000015 magnetization 0.7147957
augmentation part 200.1860907 magnetization 0.5519471
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.225974 electrons x Angstroem
Tr[quadrupol] -14399.808189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001494 eV
added-field ion interaction 8.140739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37444E-01 rms(broyden)= 0.37441E-01
rms(prec ) = 0.38995E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4083
22.2142 6.0901 2.4698 2.4698 2.6659 2.3176 2.3176 1.2970 1.2970 1.1447
0.9372 0.9372 0.7110 0.7110 0.8776 0.8776 0.6880 0.6880 0.6073 0.6073
0.4874 0.4874 0.3836 0.3836 0.3725 0.1247 0.3452 0.3217 0.2999 0.2753
0.2580 0.2580 0.2533 0.2444 0.2405 0.2021 0.1912 0.1827 0.1726 0.1675
0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.79142671
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399773.74658056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55420851
PAW double counting = 61964.42063910 -60344.02180686
entropy T*S EENTRO = 0.00278601
eigenvalues EBANDS = -2602.93505503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08037524 eV
energy without entropy = -417.08316125 energy(sigma->0) = -417.08130391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11319
total energy-change (2. order) :-0.3486014E-01 (-0.4499417E-03)
number of electron 674.0000015 magnetization 0.4583630
augmentation part 200.1939838 magnetization 0.3186388
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.265621 electrons x Angstroem
Tr[quadrupol] -14398.811336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002064 eV
added-field ion interaction 6.398982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40205E-01 rms(broyden)= 0.40204E-01
rms(prec ) = 0.43321E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4263
22.3928 7.0966 2.4705 2.4705 2.5614 2.4536 2.4536 1.3489 1.3489 1.1184
1.1184 0.9346 0.9346 0.7110 0.7110 0.7706 0.6771 0.6771 0.6969 0.6969
0.4869 0.4869 0.3836 0.3836 0.4649 0.1247 0.3567 0.3567 0.3138 0.2983
0.2740 0.2584 0.2584 0.2450 0.2460 0.2406 0.2021 0.1912 0.1827 0.1726
0.1675 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.04910016
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399755.87775689
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.48828168
PAW double counting = 61972.92686491 -60352.59486730
entropy T*S EENTRO = 0.00232730
eigenvalues EBANDS = -2618.96319210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11523538 eV
energy without entropy = -417.11756268 energy(sigma->0) = -417.11601115
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11308
total energy-change (2. order) :-0.5961959E-01 (-0.3777550E-03)
number of electron 674.0000015 magnetization 0.0505653
augmentation part 200.1920911 magnetization -0.0323859
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.274181 electrons x Angstroem
Tr[quadrupol] -14398.912551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002199 eV
added-field ion interaction 18.875913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34492E-01 rms(broyden)= 0.34492E-01
rms(prec ) = 0.38697E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4435
22.8143 7.9032 2.4709 2.4709 2.5301 2.5301 2.3927 1.3480 1.3480 1.2489
1.2489 0.9521 0.9521 0.7110 0.7110 0.8466 0.8466 0.6674 0.6674 0.6301
0.6301 0.4900 0.4900 0.3836 0.3836 0.1247 0.3826 0.3594 0.3189 0.3189
0.3003 0.2720 0.2585 0.2585 0.2443 0.2443 0.2404 0.2021 0.1912 0.1827
0.1726 0.1675 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.52589598
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399746.43294209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.42464782
PAW double counting = 61977.62457504 -60357.30768632
entropy T*S EENTRO = 0.00221789
eigenvalues EBANDS = -2640.86557016
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17485498 eV
energy without entropy = -417.17707287 energy(sigma->0) = -417.17559427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11166
total energy-change (2. order) :-0.6148055E-01 (-0.2649453E-03)
number of electron 674.0000015 magnetization -0.1590529
augmentation part 200.1864351 magnetization -0.1501649
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.264702 electrons x Angstroem
Tr[quadrupol] -14399.070112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002050 eV
added-field ion interaction 24.541491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24300E-01 rms(broyden)= 0.24299E-01
rms(prec ) = 0.26275E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4568
22.9635 8.5621 2.4694 2.4694 2.5429 2.5429 1.9428 1.9428 1.6409 1.2850
1.2850 0.9532 0.9532 0.9470 0.9470 0.7110 0.7110 0.6730 0.6730 0.6250
0.6250 0.4898 0.4898 0.5204 0.3836 0.3836 0.1247 0.3639 0.3547 0.3211
0.3103 0.2965 0.2717 0.2584 0.2584 0.2439 0.2439 0.2405 0.2021 0.1912
0.1827 0.1726 0.1675 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.19162361
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399743.96022988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36987023
PAW double counting = 61977.11460041 -60356.77692610
entropy T*S EENTRO = 0.00217681
eigenvalues EBANDS = -2649.03145745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23633553 eV
energy without entropy = -417.23851233 energy(sigma->0) = -417.23706113
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.5065736E-01 (-0.1846352E-03)
number of electron 674.0000015 magnetization -0.1253330
augmentation part 200.1807589 magnetization -0.0677074
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.272115 electrons x Angstroem
Tr[quadrupol] -14398.524553
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002166 eV
added-field ion interaction 15.486163 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24674E-01 rms(broyden)= 0.24673E-01
rms(prec ) = 0.29786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4636
22.9773 7.2827 2.4267 2.4267 2.5423 2.1412 2.1412 2.0535 1.2228 1.2228
0.8805 0.8805 0.7059 0.7059 0.7104 0.7104 0.5348 0.5348 0.5743 0.5743
0.4968 0.1371 0.3854 0.3854 0.3593 0.1652 0.1678 0.1723 0.1848 0.1958
0.2060 0.3063 0.3063 0.3010 0.2711 0.2629 0.2629 0.2403 0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.13617827
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399743.11747380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32574055
PAW double counting = 61976.78829482 -60356.43290307
entropy T*S EENTRO = 0.00211597
eigenvalues EBANDS = -2640.84295249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28699289 eV
energy without entropy = -417.28910885 energy(sigma->0) = -417.28769821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11225
total energy-change (2. order) :-0.1300586E-01 (-0.1471870E-03)
number of electron 674.0000015 magnetization 0.0206781
augmentation part 200.1684659 magnetization 0.0792539
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.246912 electrons x Angstroem
Tr[quadrupol] -14398.496078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001784 eV
added-field ion interaction 10.368415 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14320E-01 rms(broyden)= 0.14318E-01
rms(prec ) = 0.15630E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4776
22.7726 8.4926 2.4409 2.4409 2.7401 2.3077 2.3077 1.6046 1.3202 1.3202
0.8616 0.8616 0.7529 0.7529 0.8177 0.8007 0.5308 0.5308 0.5691 0.5691
0.5734 0.4495 0.1380 0.3789 0.3712 0.3534 0.1652 0.1679 0.1725 0.1847
0.1957 0.2059 0.3102 0.2629 0.2629 0.2708 0.2404 0.2439 0.2439 0.3000
0.2968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.01881381
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399750.00501106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34766486
PAW double counting = 61969.16394170 -60348.72521219
entropy T*S EENTRO = 0.00234374
eigenvalues EBANDS = -2628.95654648
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29999875 eV
energy without entropy = -417.30234249 energy(sigma->0) = -417.30077999
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11221
total energy-change (2. order) :-0.3469469E-01 (-0.9706877E-04)
number of electron 674.0000015 magnetization 0.0045595
augmentation part 200.1637857 magnetization 0.0251138
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.239702 electrons x Angstroem
Tr[quadrupol] -14398.310127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001681 eV
added-field ion interaction 8.635299 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12733E-01 rms(broyden)= 0.12732E-01
rms(prec ) = 0.16876E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4850
22.8561 9.3844 2.4319 2.4319 2.8381 2.3496 2.3496 1.4310 1.4310 1.3686
1.1612 0.8574 0.8574 0.7527 0.7527 0.7025 0.6428 0.5197 0.5197 0.5409
0.5409 0.5131 0.3913 0.3913 0.1394 0.3597 0.3222 0.3222 0.1652 0.1679
0.1723 0.1850 0.1956 0.2059 0.3003 0.2922 0.2713 0.2626 0.2626 0.2406
0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.28579967
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399749.10078267
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31946254
PAW double counting = 61969.63527456 -60349.18506954
entropy T*S EENTRO = 0.00221659
eigenvalues EBANDS = -2628.14560143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33469343 eV
energy without entropy = -417.33691002 energy(sigma->0) = -417.33543229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10742
total energy-change (2. order) :-0.3563099E-01 (-0.4170779E-04)
number of electron 674.0000015 magnetization -0.0401303
augmentation part 200.1631030 magnetization -0.0273109
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.232348 electrons x Angstroem
Tr[quadrupol] -14398.216693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001579 eV
added-field ion interaction 7.677116 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19437E-01 rms(broyden)= 0.19436E-01
rms(prec ) = 0.28024E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4905
22.9993 10.0664 2.4343 2.4343 2.8784 2.3721 2.3721 1.6128 1.4425 1.4425
1.1014 0.8617 0.8617 0.7418 0.7418 0.6083 0.6083 0.6510 0.6510 0.5510
0.5510 0.5734 0.4338 0.4118 0.1347 0.3677 0.3545 0.3304 0.1679 0.1652
0.1724 0.1849 0.1944 0.2051 0.3066 0.2984 0.2855 0.2717 0.2614 0.2614
0.2405 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.32771901
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399748.43430131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28458288
PAW double counting = 61968.51059556 -60348.05682124
entropy T*S EENTRO = 0.00226954
eigenvalues EBANDS = -2627.85837573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37032443 eV
energy without entropy = -417.37259397 energy(sigma->0) = -417.37108094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10528
total energy-change (2. order) :-0.3335271E-01 (-0.2598463E-04)
number of electron 674.0000015 magnetization -0.0466842
augmentation part 200.1645695 magnetization -0.0311178
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.229359 electrons x Angstroem
Tr[quadrupol] -14398.588585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001539 eV
added-field ion interaction 15.790157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16545E-01 rms(broyden)= 0.16545E-01
rms(prec ) = 0.23399E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4989
23.0447 10.7069 2.9399 2.4316 2.4316 2.4378 2.4378 1.5026 1.5026 1.3975
1.3975 0.8628 0.8628 0.7810 0.7810 0.7106 0.7106 0.6317 0.6317 0.6160
0.5501 0.5501 0.5323 0.4526 0.1328 0.3847 0.3735 0.3529 0.1652 0.1678
0.1723 0.1848 0.1945 0.2051 0.3136 0.3059 0.2976 0.2628 0.2628 0.2722
0.2720 0.2405 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.44080022
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399748.07477695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24888434
PAW double counting = 61967.30398184 -60346.85350000
entropy T*S EENTRO = 0.00230289
eigenvalues EBANDS = -2636.32537634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40367714 eV
energy without entropy = -417.40598003 energy(sigma->0) = -417.40444477
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10506
total energy-change (2. order) :-0.2034825E-01 (-0.2119261E-04)
number of electron 674.0000015 magnetization -0.0527704
augmentation part 200.1650705 magnetization -0.0389818
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.220369 electrons x Angstroem
Tr[quadrupol] -14398.773155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001421 eV
added-field ion interaction 18.458738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12365E-01 rms(broyden)= 0.12365E-01
rms(prec ) = 0.17151E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
17.2727 8.1440 2.5384 2.5384 2.7021 2.1942 2.1942 1.8311 1.3027 1.0168
1.0168 0.7352 0.7352 0.7398 0.7398 0.7404 0.6981 0.5717 0.4982 0.4982
0.4844 0.0988 0.3940 0.3940 0.3642 0.1726 0.1652 0.1673 0.1857 0.2016
0.2150 0.3344 0.3173 0.2987 0.2954 0.2721 0.2634 0.2532 0.2411 0.2428
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.10949927
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399749.05521150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22931691
PAW double counting = 61966.82424153 -60346.38023013
entropy T*S EENTRO = 0.00236411
eigenvalues EBANDS = -2638.00801244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42402539 eV
energy without entropy = -417.42638951 energy(sigma->0) = -417.42481343
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9124
total energy-change (2. order) :-0.5665913E-03 (-0.6368306E-05)
number of electron 674.0000015 magnetization -0.0702626
augmentation part 200.1642182 magnetization -0.0532981
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.213391 electrons x Angstroem
Tr[quadrupol] -14398.948874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001332 eV
added-field ion interaction 19.784297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73598E-02 rms(broyden)= 0.73595E-02
rms(prec ) = 0.10072E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3529
17.5131 8.2409 2.5412 2.5412 2.7395 2.2742 2.2742 2.1485 1.3142 1.0421
1.0421 0.7319 0.7319 0.7190 0.7190 0.7260 0.7005 0.6410 0.4910 0.4910
0.5106 0.5106 0.0958 0.3902 0.3902 0.3594 0.1725 0.1674 0.1652 0.1849
0.2014 0.2162 0.3132 0.3132 0.2986 0.2901 0.2717 0.2530 0.2597 0.2429
0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.43514722
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399751.07699460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23444735
PAW double counting = 61967.42369785 -60346.98606768
entropy T*S EENTRO = 0.00235426
eigenvalues EBANDS = -2637.31118324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42459198 eV
energy without entropy = -417.42694624 energy(sigma->0) = -417.42537674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9024
total energy-change (2. order) :-0.3786273E-02 (-0.6356593E-05)
number of electron 674.0000015 magnetization -0.0442852
augmentation part 200.1642013 magnetization -0.0253288
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.208389 electrons x Angstroem
Tr[quadrupol] -14398.693300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001270 eV
added-field ion interaction 13.103015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44536E-02 rms(broyden)= 0.44532E-02
rms(prec ) = 0.49633E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3578
17.4632 8.5220 2.5885 2.5885 2.5014 2.5014 2.4408 2.4408 1.3271 1.0636
1.0636 0.7318 0.7318 0.7774 0.7774 0.7913 0.7913 0.6980 0.5659 0.5063
0.5063 0.4769 0.0904 0.4074 0.4074 0.3680 0.3437 0.1726 0.1674 0.1652
0.1849 0.2013 0.2154 0.3152 0.3019 0.2964 0.2785 0.2717 0.2531 0.2493
0.2431 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.75392669
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399752.52345359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23287603
PAW double counting = 61967.11220773 -60346.67818203
entropy T*S EENTRO = 0.00234813
eigenvalues EBANDS = -2629.18210808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42837825 eV
energy without entropy = -417.43072639 energy(sigma->0) = -417.42916097
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8885
total energy-change (2. order) :-0.2515210E-02 (-0.7441012E-05)
number of electron 674.0000015 magnetization -0.0090823
augmentation part 200.1639580 magnetization 0.0052761
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.199701 electrons x Angstroem
Tr[quadrupol] -14398.624771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001167 eV
added-field ion interaction 9.577544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29628E-02 rms(broyden)= 0.29624E-02
rms(prec ) = 0.31419E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3749
17.4853 9.3087 2.4892 2.4892 2.8833 2.8833 2.3135 2.3135 1.3434 1.2145
1.0665 1.0665 0.7757 0.7757 0.7718 0.7718 0.7820 0.6928 0.5669 0.5369
0.5369 0.4974 0.0904 0.4353 0.4147 0.3673 0.3673 0.1726 0.1674 0.1652
0.1852 0.2010 0.2148 0.3285 0.3177 0.3012 0.2953 0.2716 0.2754 0.2529
0.2475 0.2430 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.22855944
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399754.42576558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23277211
PAW double counting = 61966.78311356 -60346.35021649
entropy T*S EENTRO = 0.00236913
eigenvalues EBANDS = -2623.75573249
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43089346 eV
energy without entropy = -417.43326259 energy(sigma->0) = -417.43168317
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8123
total energy-change (2. order) :-0.1268161E-02 (-0.4181700E-05)
number of electron 674.0000015 magnetization 0.0031078
augmentation part 200.1637513 magnetization 0.0094574
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.195474 electrons x Angstroem
Tr[quadrupol] -14398.576213
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001118 eV
added-field ion interaction 7.625184 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20860E-02 rms(broyden)= 0.20857E-02
rms(prec ) = 0.22242E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3849
17.6727 9.9826 3.2695 2.4542 2.4542 2.7317 2.3298 2.3298 1.3997 1.3997
1.0741 1.0741 0.8261 0.8261 0.7833 0.7833 0.7917 0.6888 0.5731 0.5356
0.5356 0.5200 0.0864 0.4278 0.4168 0.3824 0.3602 0.3602 0.1724 0.1674
0.1652 0.1847 0.2010 0.2145 0.3206 0.3153 0.3001 0.2956 0.2716 0.2740
0.2528 0.2454 0.2431 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.27624765
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399755.38396215
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23322943
PAW double counting = 61966.40126691 -60345.96570522
entropy T*S EENTRO = 0.00236019
eigenvalues EBANDS = -2620.84960529
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43216163 eV
energy without entropy = -417.43452182 energy(sigma->0) = -417.43294836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7203
total energy-change (2. order) :-0.7075646E-03 (-0.1912102E-05)
number of electron 674.0000015 magnetization -0.0033007
augmentation part 200.1637525 magnetization -0.0016752
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.193743 electrons x Angstroem
Tr[quadrupol] -14398.531557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001098 eV
added-field ion interaction 6.401555 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11925E-02 rms(broyden)= 0.11920E-02
rms(prec ) = 0.14942E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3026
14.2118 8.0806 3.1746 2.3197 2.3197 2.6440 2.1494 2.1494 1.1335 1.1335
0.8054 0.8054 1.0005 1.0005 0.7434 0.6343 0.6343 0.5522 0.5522 0.5795
0.0732 0.5383 0.4062 0.3681 0.3681 0.1651 0.1673 0.1727 0.1843 0.3444
0.3137 0.3037 0.2942 0.2385 0.2457 0.2457 0.2419 0.2654 0.2720 0.2720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.05263838
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399755.75390828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23353112
PAW double counting = 61966.03356845 -60345.59505660
entropy T*S EENTRO = 0.00234029
eigenvalues EBANDS = -2619.25998941
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43286919 eV
energy without entropy = -417.43520948 energy(sigma->0) = -417.43364929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7049
total energy-change (2. order) :-0.6651675E-03 (-0.1563867E-05)
number of electron 674.0000015 magnetization -0.0076731
augmentation part 200.1639618 magnetization -0.0058073
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.192052 electrons x Angstroem
Tr[quadrupol] -14398.839873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001079 eV
added-field ion interaction 12.075736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11336E-02 rms(broyden)= 0.11333E-02
rms(prec ) = 0.14252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3061
14.2188 8.5493 3.2442 2.3303 2.3303 2.6678 2.1911 2.1911 1.3415 1.1295
1.0458 1.0458 0.7997 0.7997 0.7671 0.6645 0.6645 0.6180 0.5426 0.5426
0.5409 0.0728 0.4243 0.3945 0.3683 0.3562 0.1651 0.1673 0.1727 0.1842
0.3382 0.3121 0.2988 0.2932 0.2643 0.2716 0.2716 0.2382 0.2454 0.2454
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.72683940
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399756.13316998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23351387
PAW double counting = 61965.98033228 -60345.54170982
entropy T*S EENTRO = 0.00234857
eigenvalues EBANDS = -2624.55569553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43353436 eV
energy without entropy = -417.43588292 energy(sigma->0) = -417.43431721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6662
total energy-change (2. order) :-0.5045955E-03 (-0.8714619E-06)
number of electron 674.0000015 magnetization -0.0068768
augmentation part 200.1640527 magnetization -0.0046378
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.190591 electrons x Angstroem
Tr[quadrupol] -14398.967022
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001063 eV
added-field ion interaction 14.258505 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10128E-02 rms(broyden)= 0.10124E-02
rms(prec ) = 0.12456E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3066
14.3224 8.6312 3.3149 2.3141 2.3141 2.7033 2.2176 2.2176 1.8237 1.0618
1.0618 0.8038 0.8038 0.9738 0.9408 0.7092 0.6546 0.6546 0.0727 0.5215
0.5215 0.5642 0.5191 0.4048 0.1650 0.1672 0.1728 0.1844 0.3748 0.3673
0.3474 0.3159 0.3085 0.2384 0.2449 0.2449 0.2418 0.2953 0.2638 0.2770
0.2703 0.2718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.90962430
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399756.40801982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23367405
PAW double counting = 61966.08386453 -60345.64595668
entropy T*S EENTRO = 0.00235275
eigenvalues EBANDS = -2626.46358493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43403895 eV
energy without entropy = -417.43639170 energy(sigma->0) = -417.43482320
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5081
total energy-change (2. order) :-0.3046441E-03 (-0.4671324E-06)
number of electron 674.0000015 magnetization -0.0028261
augmentation part 200.1640819 magnetization -0.0009389
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.189829 electrons x Angstroem
Tr[quadrupol] -14399.030845
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001054 eV
added-field ion interaction 15.334214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72230E-03 rms(broyden)= 0.72186E-03
rms(prec ) = 0.86947E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3103
14.4912 8.6692 3.4634 2.3241 2.3241 2.7357 2.4762 2.1623 2.1623 1.0773
1.0773 0.9970 0.9970 0.8091 0.8091 0.7447 0.6400 0.6400 0.5257 0.5257
0.5760 0.5314 0.0714 0.4226 0.3964 0.3692 0.3567 0.1651 0.1672 0.1727
0.1844 0.3390 0.3161 0.3003 0.2946 0.2714 0.2732 0.2634 0.2384 0.2474
0.2474 0.2439 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.98534156
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399756.57603609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23381698
PAW double counting = 61966.13960986 -60345.70192806
entropy T*S EENTRO = 0.00234913
eigenvalues EBANDS = -2627.37150384
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43434360 eV
energy without entropy = -417.43669273 energy(sigma->0) = -417.43512664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5101
total energy-change (2. order) :-0.2195297E-03 (-0.3964655E-06)
number of electron 674.0000015 magnetization -0.0015222
augmentation part 200.1640385 magnetization -0.0007020
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.189303 electrons x Angstroem
Tr[quadrupol] -14399.036698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001048 eV
added-field ion interaction 15.291750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33165E-03 rms(broyden)= 0.33070E-03
rms(prec ) = 0.41538E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3051
14.4028 8.7175 3.7588 2.3479 2.3479 2.6150 2.6150 2.2863 2.0771 1.0744
1.0744 1.0849 1.0849 0.8141 0.8141 0.7528 0.6300 0.6300 0.5378 0.5378
0.5756 0.5657 0.5267 0.0696 0.4267 0.3929 0.3705 0.1651 0.1672 0.1727
0.1844 0.3487 0.3286 0.3104 0.2980 0.2917 0.2648 0.2714 0.2719 0.2383
0.2488 0.2471 0.2445 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.94288347
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399756.74593736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23410580
PAW double counting = 61966.16423837 -60345.72631727
entropy T*S EENTRO = 0.00234918
eigenvalues EBANDS = -2627.15989218
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43456313 eV
energy without entropy = -417.43691231 energy(sigma->0) = -417.43534619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3950
total energy-change (2. order) :-0.9941059E-04 (-0.1435362E-06)
number of electron 674.0000015 magnetization -0.0024934
augmentation part 200.1639566 magnetization -0.0019922
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.189011 electrons x Angstroem
Tr[quadrupol] -14399.012609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001045 eV
added-field ion interaction 14.704214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19908E-03 rms(broyden)= 0.19751E-03
rms(prec ) = 0.22510E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1474
10.5185 4.9789 3.9032 2.5397 2.5397 1.6728 1.6728 1.9352 1.6986 1.1559
0.7696 0.7696 0.9288 0.9288 0.9137 0.9137 0.6876 0.6213 0.6213 0.0645
0.5387 0.4773 0.4181 0.3918 0.3758 0.3609 0.1830 0.1650 0.1672 0.3193
0.3216 0.2968 0.2935 0.2300 0.2714 0.2717 0.2409 0.2438 0.2491 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.35535103
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399756.88245632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23441045
PAW double counting = 61966.18867493 -60345.75079967
entropy T*S EENTRO = 0.00234675
eigenvalues EBANDS = -2626.43619658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43466254 eV
energy without entropy = -417.43700929 energy(sigma->0) = -417.43544479
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3537
total energy-change (2. order) :-0.6381919E-04 (-0.9243094E-07)
number of electron 674.0000015 magnetization -0.0006185
augmentation part 200.1639409 magnetization 0.0001013
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.188740 electrons x Angstroem
Tr[quadrupol] -14398.988057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001042 eV
added-field ion interaction 14.119988 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19914E-03 rms(broyden)= 0.19759E-03
rms(prec ) = 0.22231E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
10.5108 4.9748 4.0538 2.6107 2.6107 1.7130 1.7130 1.9183 1.7879 1.2978
0.7785 0.7785 0.9070 0.9070 0.9536 0.9224 0.6828 0.6828 0.6018 0.0647
0.5203 0.5060 0.1830 0.1671 0.1650 0.4088 0.4088 0.3954 0.3666 0.3493
0.2287 0.3194 0.3129 0.2970 0.2902 0.2715 0.2715 0.2409 0.2436 0.2478
0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.77112797
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399756.99239892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23450828
PAW double counting = 61966.17234935 -60345.73460736
entropy T*S EENTRO = 0.00234857
eigenvalues EBANDS = -2625.74206110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43472636 eV
energy without entropy = -417.43707493 energy(sigma->0) = -417.43550921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3504
total energy-change (2. order) :-0.3578413E-04 (-0.7348997E-07)
number of electron 674.0000015 magnetization -0.0010332
augmentation part 200.1639160 magnetization -0.0006820
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.188605 electrons x Angstroem
Tr[quadrupol] -14398.961613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001041 eV
added-field ion interaction 13.547224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17258E-03 rms(broyden)= 0.17078E-03
rms(prec ) = 0.20720E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1471
10.5763 4.8661 4.1842 2.6594 2.6594 1.7771 1.7771 1.9982 1.9982 1.2804
1.0953 0.9340 0.9340 0.7774 0.7774 0.9122 0.8277 0.6832 0.5819 0.5513
0.5513 0.0647 0.4352 0.4181 0.4016 0.1671 0.1650 0.1826 0.3714 0.3572
0.2078 0.3239 0.3192 0.2516 0.2516 0.2397 0.2438 0.2438 0.2970 0.2901
0.2717 0.2723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.19836528
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399757.06532535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23468408
PAW double counting = 61966.17067998 -60345.73297005
entropy T*S EENTRO = 0.00234627
eigenvalues EBANDS = -2625.09654921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43476214 eV
energy without entropy = -417.43710841 energy(sigma->0) = -417.43554423
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3098
total energy-change (2. order) :-0.4330897E-04 (-0.4883366E-07)
number of electron 674.0000015 magnetization -0.0006057
augmentation part 200.1639204 magnetization -0.0002212
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.188480 electrons x Angstroem
Tr[quadrupol] -14398.962275
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001039 eV
added-field ion interaction 13.538235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13538E-03 rms(broyden)= 0.13308E-03
rms(prec ) = 0.16246E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1644
10.5621 5.5011 4.1817 2.7966 2.7966 1.7045 1.7045 2.2361 1.9294 1.5689
1.1752 0.8120 0.8120 0.9542 0.8903 0.8903 0.8310 0.7249 0.6810 0.0616
0.5908 0.5351 0.5351 0.4163 0.4017 0.1650 0.1670 0.1771 0.1845 0.3868
0.3690 0.3463 0.3192 0.2341 0.2419 0.2433 0.2522 0.2484 0.3094 0.2970
0.2900 0.2717 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.18937775
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399757.09524387
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23465738
PAW double counting = 61966.13445541 -60345.69674547
entropy T*S EENTRO = 0.00235000
eigenvalues EBANDS = -2625.05766350
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43480545 eV
energy without entropy = -417.43715545 energy(sigma->0) = -417.43558878
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3166
total energy-change (2. order) :-0.2902275E-04 (-0.4506132E-07)
number of electron 674.0000015 magnetization 0.0002082
augmentation part 200.1639143 magnetization 0.0004735
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.188449 electrons x Angstroem
Tr[quadrupol] -14398.933860
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001039 eV
added-field ion interaction 12.973713 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11192E-03 rms(broyden)= 0.10913E-03
rms(prec ) = 0.13912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1670
10.6300 6.1254 4.1673 2.8022 2.8022 2.3326 1.6330 1.6330 1.8535 1.8535
1.1742 0.9022 0.9022 0.9525 0.7996 0.7996 0.8600 0.8176 0.6897 0.5829
0.5274 0.5274 0.0616 0.4161 0.3984 0.3984 0.3751 0.1671 0.1650 0.1780
0.1849 0.3550 0.3320 0.3158 0.2270 0.2975 0.2972 0.2897 0.2716 0.2716
0.2401 0.2503 0.2447 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.62485650
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399757.11509092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23468972
PAW double counting = 61966.12152051 -60345.68379803
entropy T*S EENTRO = 0.00234744
eigenvalues EBANDS = -2624.47336656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43483447 eV
energy without entropy = -417.43718191 energy(sigma->0) = -417.43561695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2363
total energy-change (2. order) :-0.4126865E-05 (-0.8648170E-08)
number of electron 674.0000015 magnetization 0.0002082
augmentation part 200.1639143 magnetization 0.0004735
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.188394 electrons x Angstroem
Tr[quadrupol] -14398.934540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001038 eV
added-field ion interaction 12.969972 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.62111511
Ewald energy TEWEN = 349919.90337355
-Hartree energ DENC = -399757.13900872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23476100
PAW double counting = 61966.11758676 -60345.67987380
entropy T*S EENTRO = 0.00234902
eigenvalues EBANDS = -2624.44577483
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43483860 eV
energy without entropy = -417.43718762 energy(sigma->0) = -417.43562161
--------------------------------------------------------------------------------------------------------
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 -74.0004 2 -73.9992 3 -74.0014 4 -73.9972 5 -73.9944
6 -73.9795 7 -73.9974 8 -73.9943 9 -73.9809 10 -73.9950
11 -73.9977 12 -73.9964 13 -73.9804 14 -73.9944 15 -73.9945
16 -73.9783 17 -74.5092 18 -74.5018 19 -74.5103 20 -74.4947
21 -74.5075 22 -74.4955 23 -74.5032 24 -74.4739 25 -74.5079
26 -74.5107 27 -74.4962 28 -74.4802 29 -74.5227 30 -74.5176
31 -74.4761 32 -74.5184 33 -74.4801 34 -74.4727 35 -74.4935
36 -74.4833 37 -74.4804 38 -74.4859 39 -74.4865 40 -74.4801
41 -74.4805 42 -74.4893 43 -74.4865 44 -74.4856 45 -74.4836
46 -74.4898 47 -74.4855 48 -74.4778 49 -74.0198 50 -73.9537
51 -74.2909 52 -73.9616 53 -73.9556 54 -73.9762 55 -73.9504
56 -73.9916 57 -73.9552 58 -73.9559 59 -73.9722 60 -73.9858
61 -73.9852 62 -73.9696 63 -73.9924 64 -73.9847 65 -41.4508
66 -41.2329 67 -40.0607 68 -40.7986 69 -78.0827 70 -77.3069
71 -75.8085 72 -76.0305 73 -94.2718
E-fermi : -0.3150 XC(G=0): -5.1622 alpha+bet : -5.3646
Fermi energy: -0.3150336723
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0092 1.00000
2 -22.4289 1.00000
3 -21.6600 1.00000
4 -20.3081 1.00000
5 -10.4298 1.00000
6 -10.1536 1.00000
7 -9.9416 1.00000
8 -9.7008 1.00000
9 -8.5831 1.00000
10 -8.1113 1.00000
11 -8.1061 1.00000
12 -8.1058 1.00000
13 -8.1027 1.00000
14 -8.0956 1.00000
15 -8.0951 1.00000
16 -7.6878 1.00000
17 -7.4529 1.00000
18 -7.4085 1.00000
19 -7.1948 1.00000
20 -7.1715 1.00000
21 -7.1674 1.00000
22 -7.1011 1.00000
23 -7.0287 1.00000
24 -7.0251 1.00000
25 -7.0242 1.00000
26 -7.0134 1.00000
27 -7.0116 1.00000
28 -7.0105 1.00000
29 -7.0085 1.00000
30 -7.0073 1.00000
31 -6.8304 1.00000
32 -6.5667 1.00000
33 -6.5635 1.00000
34 -6.5557 1.00000
35 -6.2713 1.00000
36 -6.2637 1.00000
37 -6.2627 1.00000
38 -6.2610 1.00000
39 -6.2604 1.00000
40 -6.2589 1.00000
41 -6.2578 1.00000
42 -6.2547 1.00000
43 -6.2543 1.00000
44 -6.2526 1.00000
45 -6.2516 1.00000
46 -6.2498 1.00000
47 -6.2471 1.00000
48 -6.2469 1.00000
49 -6.2427 1.00000
50 -6.1678 1.00000
51 -6.1596 1.00000
52 -6.1572 1.00000
53 -6.1301 1.00000
54 -6.1129 1.00000
55 -6.1026 1.00000
56 -6.0982 1.00000
57 -6.0952 1.00000
58 -6.0922 1.00000
59 -6.0762 1.00000
60 -6.0471 1.00000
61 -5.9298 1.00000
62 -5.9021 1.00000
63 -5.8979 1.00000
64 -5.8969 1.00000
65 -5.8920 1.00000
66 -5.8840 1.00000
67 -5.8083 1.00000
68 -5.7800 1.00000
69 -5.7766 1.00000
70 -5.7733 1.00000
71 -5.7711 1.00000
72 -5.7698 1.00000
73 -5.7180 1.00000
74 -5.4322 1.00000
75 -5.4250 1.00000
76 -5.4225 1.00000
77 -5.4212 1.00000
78 -5.4199 1.00000
79 -5.4173 1.00000
80 -5.3568 1.00000
81 -5.3347 1.00000
82 -5.3297 1.00000
83 -5.2763 1.00000
84 -5.2690 1.00000
85 -5.2655 1.00000
86 -5.2655 1.00000
87 -5.2647 1.00000
88 -5.2439 1.00000
89 -5.2301 1.00000
90 -5.2292 1.00000
91 -5.2253 1.00000
92 -5.2223 1.00000
93 -5.2177 1.00000
94 -5.2148 1.00000
95 -4.9463 1.00000
96 -4.8315 1.00000
97 -4.8195 1.00000
98 -4.8167 1.00000
99 -4.8128 1.00000
100 -4.8076 1.00000
101 -4.7847 1.00000
102 -4.7660 1.00000
103 -4.7650 1.00000
104 -4.7598 1.00000
105 -4.7580 1.00000
106 -4.7550 1.00000
107 -4.7543 1.00000
108 -4.7520 1.00000
109 -4.7480 1.00000
110 -4.7476 1.00000
111 -4.7444 1.00000
112 -4.7394 1.00000
113 -4.6978 1.00000
114 -4.6201 1.00000
115 -4.6152 1.00000
116 -4.6113 1.00000
117 -4.6086 1.00000
118 -4.6071 1.00000
119 -4.5420 1.00000
120 -4.3417 1.00000
121 -4.3322 1.00000
122 -4.3294 1.00000
123 -4.3256 1.00000
124 -4.3197 1.00000
125 -4.3181 1.00000
126 -4.3146 1.00000
127 -4.3117 1.00000
128 -4.3020 1.00000
129 -4.2451 1.00000
130 -4.2277 1.00000
131 -4.2216 1.00000
132 -4.2071 1.00000
133 -4.1759 1.00000
134 -4.1703 1.00000
135 -4.1615 1.00000
136 -4.1593 1.00000
137 -4.1561 1.00000
138 -4.1543 1.00000
139 -4.1223 1.00000
140 -4.0194 1.00000
141 -4.0121 1.00000
142 -4.0075 1.00000
143 -4.0050 1.00000
144 -4.0028 1.00000
145 -3.9985 1.00000
146 -3.9944 1.00000
147 -3.9905 1.00000
148 -3.9746 1.00000
149 -3.8872 1.00000
150 -3.8852 1.00000
151 -3.7869 1.00000
152 -3.7831 1.00000
153 -3.7790 1.00000
154 -3.7769 1.00000
155 -3.7725 1.00000
156 -3.7564 1.00000
157 -3.7051 1.00000
158 -3.6980 1.00000
159 -3.6943 1.00000
160 -3.5478 1.00000
161 -3.5329 1.00000
162 -3.5323 1.00000
163 -3.5298 1.00000
164 -3.5274 1.00000
165 -3.5188 1.00000
166 -3.4549 1.00000
167 -3.4424 1.00000
168 -3.4352 1.00000
169 -3.4330 1.00000
170 -3.4231 1.00000
171 -3.4178 1.00000
172 -3.4135 1.00000
173 -3.4115 1.00000
174 -3.3681 1.00000
175 -3.3649 1.00000
176 -3.3532 1.00000
177 -3.3459 1.00000
178 -3.3418 1.00000
179 -3.3396 1.00000
180 -3.3368 1.00000
181 -3.3363 1.00000
182 -3.3336 1.00000
183 -3.3317 1.00000
184 -3.3313 1.00000
185 -3.3304 1.00000
186 -3.3277 1.00000
187 -3.3238 1.00000
188 -3.3210 1.00000
189 -3.3167 1.00000
190 -3.3164 1.00000
191 -3.3136 1.00000
192 -3.3105 1.00000
193 -3.2955 1.00000
194 -3.2035 1.00000
195 -3.1974 1.00000
196 -3.1917 1.00000
197 -3.1888 1.00000
198 -3.1839 1.00000
199 -3.1830 1.00000
200 -3.1585 1.00000
201 -3.1368 1.00000
202 -3.1351 1.00000
203 -3.1238 1.00000
204 -3.1168 1.00000
205 -3.1133 1.00000
206 -3.0820 1.00000
207 -3.0799 1.00000
208 -3.0402 1.00000
209 -3.0383 1.00000
210 -3.0319 1.00000
211 -3.0127 1.00000
212 -3.0112 1.00000
213 -3.0072 1.00000
214 -2.9915 1.00000
215 -2.9680 1.00000
216 -2.9196 1.00000
217 -2.6536 1.00000
218 -2.6361 1.00000
219 -2.6309 1.00000
220 -2.6289 1.00000
221 -2.6282 1.00000
222 -2.6251 1.00000
223 -2.6190 1.00000
224 -2.5532 1.00000
225 -2.5516 1.00000
226 -2.5487 1.00000
227 -2.5465 1.00000
228 -2.5460 1.00000
229 -2.5425 1.00000
230 -2.5187 1.00000
231 -2.5150 1.00000
232 -2.5103 1.00000
233 -2.4467 1.00000
234 -2.4371 1.00000
235 -2.4123 1.00000
236 -2.3665 1.00000
237 -2.3620 1.00000
238 -2.3555 1.00000
239 -2.3543 1.00000
240 -2.3517 1.00000
241 -2.3415 1.00000
242 -2.2750 1.00000
243 -2.2592 1.00000
244 -2.2547 1.00000
245 -2.2506 1.00000
246 -2.2479 1.00000
247 -2.1557 1.00000
248 -1.9891 1.00000
249 -1.9818 1.00000
250 -1.9787 1.00000
251 -1.9598 1.00000
252 -1.9589 1.00000
253 -1.9573 1.00000
254 -1.9161 1.00000
255 -1.9009 1.00000
256 -1.8956 1.00000
257 -1.8846 1.00000
258 -1.8713 1.00000
259 -1.8674 1.00000
260 -1.8660 1.00000
261 -1.8647 1.00000
262 -1.8385 1.00000
263 -1.8358 1.00000
264 -1.8347 1.00000
265 -1.8324 1.00000
266 -1.8303 1.00000
267 -1.8264 1.00000
268 -1.7960 1.00000
269 -1.6857 1.00000
270 -1.6777 1.00000
271 -1.6763 1.00000
272 -1.6624 1.00000
273 -1.6463 1.00000
274 -1.6444 1.00000
275 -1.6059 1.00000
276 -1.5960 1.00000
277 -1.5904 1.00000
278 -1.5868 1.00000
279 -1.5716 1.00000
280 -1.5539 1.00000
281 -1.5422 1.00000
282 -1.5367 1.00000
283 -1.5324 1.00000
284 -1.5282 1.00000
285 -1.5265 1.00000
286 -1.5195 1.00000
287 -1.5109 1.00000
288 -1.3950 1.00000
289 -1.3945 1.00000
290 -1.3811 1.00000
291 -1.3788 1.00000
292 -1.3749 1.00000
293 -1.3734 1.00000
294 -1.3515 1.00000
295 -1.2809 1.00000
296 -1.2768 1.00000
297 -1.2647 1.00000
298 -1.0866 1.00000
299 -1.0812 1.00000
300 -1.0568 1.00000
301 -0.8874 1.00000
302 -0.8787 1.00000
303 -0.8578 1.00000
304 -0.8521 1.00000
305 -0.8496 1.00000
306 -0.8461 1.00000
307 -0.8018 1.00000
308 -0.7994 1.00000
309 -0.7698 1.00000
310 -0.6616 1.00000
311 -0.6554 1.00000
312 -0.6515 1.00000
313 -0.6460 1.00000
314 -0.6434 1.00000
315 -0.5782 1.00000
316 -0.5488 1.00000
317 -0.5391 1.00000
318 -0.4778 1.00002
319 -0.4539 1.00031
320 -0.4519 1.00038
321 -0.4444 1.00077
322 -0.3471 0.93793
323 -0.3368 0.83274
324 -0.2927 0.16073
325 -0.2896 0.12553
326 -0.2757 0.01371
327 -0.2744 0.00698
328 -0.2731 0.00069
329 -0.2706 -0.00928
330 -0.2706 -0.00941
331 -0.2670 -0.02050
332 -0.2644 -0.02648
333 -0.2639 -0.02730
334 -0.2623 -0.02984
335 -0.2437 -0.03074
336 -0.2280 -0.01682
337 -0.2252 -0.01455
338 -0.2225 -0.01256
339 -0.0729 -0.00000
340 -0.0685 -0.00000
341 -0.0565 -0.00000
342 -0.0489 -0.00000
343 -0.0465 -0.00000
344 -0.0437 -0.00000
345 -0.0401 -0.00000
346 -0.0398 -0.00000
347 -0.0225 -0.00000
348 -0.0211 -0.00000
349 -0.0168 -0.00000
350 -0.0133 -0.00000
351 -0.0106 -0.00000
352 -0.0081 -0.00000
353 0.1252 -0.00000
354 0.2496 -0.00000
355 0.2523 -0.00000
356 0.2581 -0.00000
357 0.2775 -0.00000
358 0.2788 -0.00000
359 0.2878 -0.00000
360 0.3873 -0.00000
361 0.6221 -0.00000
362 0.6263 -0.00000
363 0.6784 -0.00000
364 1.7367 0.00000
365 1.7383 0.00000
366 1.7401 0.00000
367 1.7423 0.00000
368 1.7437 0.00000
369 1.7441 0.00000
370 1.9035 0.00000
371 2.0232 0.00000
372 2.0484 0.00000
373 2.0602 0.00000
374 2.0736 0.00000
375 2.0772 0.00000
376 2.0849 0.00000
377 2.0908 0.00000
378 2.1487 0.00000
379 2.2461 0.00000
380 2.2593 0.00000
381 2.2651 0.00000
382 2.2753 0.00000
383 2.2819 0.00000
384 2.2916 0.00000
385 2.3313 0.00000
386 2.4109 0.00000
387 2.4198 0.00000
388 2.4535 0.00000
389 2.7540 0.00000
390 2.7605 0.00000
391 2.7664 0.00000
392 3.3626 0.00000
393 3.3862 0.00000
394 3.3907 0.00000
395 3.3985 0.00000
396 3.4135 0.00000
397 3.4986 0.00000
398 4.0869 0.00000
399 4.1901 0.00000
400 4.2687 0.00000
401 4.3685 0.00000
402 4.3932 0.00000
403 4.4606 0.00000
404 4.6622 0.00000
405 5.1041 0.00000
406 5.1799 0.00000
407 5.2123 0.00000
408 5.2277 0.00000
409 5.2508 0.00000
410 5.2693 0.00000
411 5.2778 0.00000
412 5.3476 0.00000
413 5.4543 0.00000
414 5.5900 0.00000
415 5.6375 0.00000
416 5.6954 0.00000
417 5.7488 0.00000
418 5.7786 0.00000
419 5.8017 0.00000
420 5.9279 0.00000
421 5.9410 0.00000
422 6.0125 0.00000
423 6.0848 0.00000
424 6.2085 0.00000
425 6.2588 0.00000
426 6.2973 0.00000
427 6.3234 0.00000
428 6.3647 0.00000
429 6.3860 0.00000
430 6.5238 0.00000
431 6.6912 0.00000
432 6.7878 0.00000
433 6.7971 0.00000
434 6.8428 0.00000
435 6.8737 0.00000
436 6.9405 0.00000
437 7.0118 0.00000
438 7.0551 0.00000
439 7.0659 0.00000
440 7.0705 0.00000
441 7.1369 0.00000
442 7.1855 0.00000
443 7.2180 0.00000
444 7.2768 0.00000
445 7.3340 0.00000
446 7.3877 0.00000
447 7.4313 0.00000
448 7.4755 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0091 1.00000
2 -22.4287 1.00000
3 -21.6598 1.00000
4 -20.3080 1.00000
5 -10.4296 1.00000
6 -10.1534 1.00000
7 -9.7070 1.00000
8 -9.6918 1.00000
9 -9.0185 1.00000
10 -8.4110 1.00000
11 -8.4075 1.00000
12 -8.3436 1.00000
13 -7.7426 1.00000
14 -7.6482 1.00000
15 -7.5190 1.00000
16 -7.5163 1.00000
17 -7.3883 1.00000
18 -7.2155 1.00000
19 -7.2034 1.00000
20 -7.1823 1.00000
21 -7.1762 1.00000
22 -7.1717 1.00000
23 -7.0186 1.00000
24 -7.0006 1.00000
25 -6.9470 1.00000
26 -6.9095 1.00000
27 -6.8419 1.00000
28 -6.8380 1.00000
29 -6.7967 1.00000
30 -6.7777 1.00000
31 -6.7695 1.00000
32 -6.6733 1.00000
33 -6.6612 1.00000
34 -6.6304 1.00000
35 -6.5609 1.00000
36 -6.5556 1.00000
37 -6.5400 1.00000
38 -6.4520 1.00000
39 -6.4401 1.00000
40 -6.4361 1.00000
41 -6.4170 1.00000
42 -6.4119 1.00000
43 -6.3109 1.00000
44 -6.3052 1.00000
45 -6.2884 1.00000
46 -6.2507 1.00000
47 -6.1968 1.00000
48 -6.1946 1.00000
49 -6.1420 1.00000
50 -6.1329 1.00000
51 -6.1180 1.00000
52 -6.1017 1.00000
53 -6.0895 1.00000
54 -6.0797 1.00000
55 -6.0777 1.00000
56 -6.0709 1.00000
57 -6.0505 1.00000
58 -6.0451 1.00000
59 -6.0386 1.00000
60 -6.0311 1.00000
61 -6.0272 1.00000
62 -6.0236 1.00000
63 -6.0220 1.00000
64 -6.0115 1.00000
65 -5.9450 1.00000
66 -5.9405 1.00000
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69 -5.8318 1.00000
70 -5.8013 1.00000
71 -5.7701 1.00000
72 -5.7392 1.00000
73 -5.6938 1.00000
74 -5.6849 1.00000
75 -5.6841 1.00000
76 -5.6367 1.00000
77 -5.6114 1.00000
78 -5.6048 1.00000
79 -5.4883 1.00000
80 -5.4850 1.00000
81 -5.3786 1.00000
82 -5.3717 1.00000
83 -5.3208 1.00000
84 -5.3138 1.00000
85 -5.2854 1.00000
86 -5.2638 1.00000
87 -5.2507 1.00000
88 -5.1633 1.00000
89 -5.1584 1.00000
90 -5.1451 1.00000
91 -5.1400 1.00000
92 -5.1063 1.00000
93 -5.0865 1.00000
94 -5.0797 1.00000
95 -5.0690 1.00000
96 -5.0319 1.00000
97 -4.9810 1.00000
98 -4.9691 1.00000
99 -4.9378 1.00000
100 -4.9088 1.00000
101 -4.8814 1.00000
102 -4.8670 1.00000
103 -4.8550 1.00000
104 -4.8320 1.00000
105 -4.8233 1.00000
106 -4.8041 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) -37.67069
E6 (eV) : -19.9032
E8 (eV) : -17.7675
% 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 385517.14397384756.15637************ -196.83344 339.24942 154.20661
Hartree395665.89672395072.06299************ -74.60750 226.05463 184.33484
E(xc) -2991.35380 -2992.09308 -3010.78743 -0.50142 0.42627 -0.19370
Local ************************799157.59572 244.02771 -557.99738 -348.84142
n-local 311.23094 310.45628 248.95255 -0.43288 0.65166 -0.88539
augment 3336.10575 3337.40528 3449.11100 1.37004 -0.88627 0.64408
Kinetic 9856.62988 9862.91990 10169.57262 27.28839 -7.54957 11.82077
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64081 -39.57675 -26.57123 -0.00034 -0.01922 -0.03412
-------------------------------------------------------------------------------------
Total -64.37911 -64.01212 7.17743 0.31056 -0.07046 1.05167
in kB -33.35205 -33.16192 3.71832 0.16089 -0.03650 0.54482
external pressure = -20.93 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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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0.176E+01 -.718E+00 0.106E+04 -.178E+01 0.708E+00 -.106E+04 -.171E-01 -.170E-01 -.192E+00 0.865E-03 0.261E-04 -.411E-02
0.187E+01 -.524E+00 0.105E+04 -.188E+01 0.471E+00 -.105E+04 0.547E-02 -.129E-01 -.288E+00 0.407E-04 -.164E-04 -.375E-02
-.281E+01 0.185E+01 0.105E+04 0.281E+01 -.184E+01 -.105E+04 0.253E-01 -.320E-01 -.315E+00 -.610E-03 0.589E-03 -.406E-02
-.307E+00 0.151E+01 0.105E+04 0.303E+00 -.149E+01 -.105E+04 0.159E-01 -.137E-01 -.290E+00 -.815E-03 0.209E-04 -.384E-02
0.764E+00 0.247E+01 0.106E+04 -.828E+00 -.244E+01 -.106E+04 0.997E-02 -.133E-01 -.293E+00 -.240E-04 0.747E-05 -.424E-02
-.193E+00 -.113E+01 0.105E+04 0.206E+00 0.115E+01 -.105E+04 -.826E-02 -.490E-02 -.296E+00 0.292E-03 -.353E-03 -.379E-02
0.150E+01 0.121E+02 -.759E+03 -.172E+01 -.120E+02 0.759E+03 0.229E+00 -.118E+00 0.139E+00 0.304E-03 -.173E-03 -.310E-02
0.110E+02 -.121E+02 -.773E+03 -.110E+02 0.119E+02 0.772E+03 0.235E-02 0.185E+00 0.205E+00 0.147E-03 0.281E-03 -.278E-02
0.153E+02 0.782E+01 -.786E+03 -.150E+02 -.766E+01 0.786E+03 -.267E+00 -.163E+00 0.798E-01 0.146E-03 -.971E-04 -.271E-02
0.595E+01 -.483E+01 -.779E+03 -.592E+01 0.483E+01 0.779E+03 -.259E-01 -.181E-02 0.456E+00 -.749E-03 0.799E-03 -.301E-02
-.214E+01 0.136E+02 -.775E+03 0.219E+01 -.136E+02 0.775E+03 -.470E-01 -.298E-01 0.542E+00 -.540E-03 -.526E-03 -.328E-02
-.653E+00 -.594E-01 -.788E+03 0.669E+00 0.594E-01 0.788E+03 -.984E-02 0.712E-02 0.476E+00 -.670E-03 -.154E-03 -.340E-02
0.406E+01 0.111E+02 -.777E+03 -.406E+01 -.111E+02 0.777E+03 -.368E-02 -.462E-02 0.453E+00 0.276E-03 -.112E-02 -.312E-02
0.472E+01 -.468E+01 -.781E+03 -.467E+01 0.467E+01 0.781E+03 -.450E-01 0.960E-02 0.539E+00 -.699E-03 -.321E-04 -.294E-02
-.105E+02 -.691E+01 -.779E+03 0.105E+02 0.690E+01 0.779E+03 0.962E-02 -.408E-02 0.464E+00 -.160E-03 0.976E-03 -.349E-02
-.126E+02 0.822E+01 -.757E+03 0.126E+02 -.828E+01 0.756E+03 0.796E-03 0.660E-01 0.553E+00 -.752E-04 0.538E-03 -.338E-02
-.640E+01 -.119E+02 -.751E+03 0.638E+01 0.119E+02 0.751E+03 0.203E-01 -.107E-01 0.429E+00 0.763E-03 0.441E-03 -.327E-02
-.328E+01 0.361E+01 -.778E+03 0.331E+01 -.364E+01 0.778E+03 -.338E-01 0.311E-01 0.544E+00 -.380E-03 0.610E-03 -.299E-02
-.509E+01 -.799E+01 -.784E+03 0.509E+01 0.798E+01 0.783E+03 -.836E-02 0.229E-01 0.466E+00 0.804E-03 -.385E-03 -.328E-02
0.193E+01 0.149E+01 -.783E+03 -.197E+01 -.145E+01 0.782E+03 0.361E-01 -.356E-01 0.534E+00 0.539E-03 -.736E-03 -.281E-02
0.974E+00 -.128E+02 -.774E+03 -.104E+01 0.128E+02 0.774E+03 0.624E-01 -.135E-01 0.555E+00 0.562E-03 -.252E-03 -.283E-02
-.394E+01 0.402E+01 -.791E+03 0.392E+01 -.403E+01 0.791E+03 0.137E-01 0.867E-02 0.390E+00 -.275E-03 -.163E-03 -.295E-02
-.387E+02 0.205E+02 -.243E+04 0.392E+02 -.206E+02 0.243E+04 -.516E+00 0.528E-01 0.817E+00 0.347E-04 0.273E-03 -.970E-03
0.433E+01 0.779E+02 -.256E+04 -.413E+01 -.783E+02 0.256E+04 -.206E+00 0.357E+00 0.972E+00 -.246E-03 -.477E-03 -.800E-03
0.586E+02 0.186E+02 -.244E+04 -.587E+02 -.188E+02 0.244E+04 0.103E+00 0.105E+00 0.200E+01 -.666E-05 0.148E-04 -.456E-03
-.315E+02 0.521E+02 -.260E+04 0.315E+02 -.521E+02 0.260E+04 -.202E-02 0.179E-01 0.693E+00 -.168E-03 -.195E-03 -.736E-03
0.106E+02 -.817E+02 -.253E+04 -.104E+02 0.821E+02 0.253E+04 -.195E+00 -.403E+00 0.807E+00 0.220E-03 0.185E-03 -.877E-03
0.486E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.155E-01 0.128E-01 0.925E+00 -.787E-05 -.221E-03 -.652E-03
0.421E+02 -.472E+02 -.259E+04 -.423E+02 0.474E+02 0.259E+04 0.145E+00 -.249E+00 0.733E+00 -.212E-03 0.193E-03 -.744E-03
0.144E+01 0.118E+02 -.263E+04 -.144E+01 -.118E+02 0.263E+04 -.630E-02 0.238E-01 0.940E+00 -.471E-03 -.270E-03 -.964E-03
0.322E+02 0.406E+02 -.260E+04 -.324E+02 -.410E+02 0.260E+04 0.205E+00 0.379E+00 0.120E+01 0.239E-03 -.485E-03 -.549E-03
0.357E+02 0.665E+01 -.260E+04 -.361E+02 -.663E+01 0.260E+04 0.391E+00 -.203E-01 0.106E+01 -.143E-04 0.267E-03 -.566E-03
-.609E+01 0.163E+02 -.263E+04 0.608E+01 -.163E+02 0.263E+04 0.476E-02 -.412E-02 0.972E+00 0.177E-03 -.205E-03 -.511E-03
-.521E+02 0.983E+01 -.258E+04 0.522E+02 -.982E+01 0.258E+04 -.534E-01 -.727E-02 0.827E+00 -.144E-04 0.516E-03 -.102E-02
-.545E+01 0.279E+01 -.263E+04 0.544E+01 -.286E+01 0.263E+04 -.217E-02 0.700E-01 0.982E+00 0.203E-05 -.269E-03 -.126E-02
-.436E+02 -.552E+02 -.257E+04 0.436E+02 0.552E+02 0.257E+04 0.396E-03 0.309E-01 0.565E+00 0.245E-03 0.459E-03 -.139E-02
-.787E+00 -.310E+02 -.262E+04 0.815E+00 0.310E+02 0.262E+04 -.256E-01 0.293E-01 0.952E+00 0.478E-03 -.260E-03 -.907E-03
-.104E+02 -.204E+02 -.262E+04 0.104E+02 0.204E+02 0.262E+04 0.377E-01 -.142E-02 0.976E+00 -.254E-03 0.474E-03 -.127E-02
-.450E+02 0.917E+02 -.271E+03 0.489E+02 -.990E+02 0.270E+03 -.371E+01 0.720E+01 0.148E+01 0.171E-05 -.759E-04 0.816E-04
-.460E+02 -.653E+02 -.247E+03 0.499E+02 0.712E+02 0.242E+03 -.365E+01 -.564E+01 0.453E+01 0.570E-05 0.268E-04 0.308E-04
-.355E+02 0.477E+00 -.315E+03 0.423E+02 -.336E-01 0.317E+03 -.694E+01 -.428E+00 -.198E+01 -.446E-04 -.243E-04 0.767E-04
0.565E+02 -.767E+02 -.326E+03 -.604E+02 0.839E+02 0.328E+03 0.388E+01 -.713E+01 -.170E+01 -.535E-04 0.115E-04 0.112E-03
0.608E+01 0.292E+02 -.168E+04 -.355E+02 -.225E+02 0.170E+04 0.289E+02 -.684E+01 -.250E+02 -.139E-03 -.144E-03 0.276E-03
0.140E+03 0.642E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.163E+02 0.373E+02 0.591E+01 -.299E-03 -.166E-03 0.536E-03
-.321E+03 0.332E+02 -.144E+04 0.369E+03 -.362E+02 0.144E+04 -.481E+02 0.336E+01 0.696E+01 0.348E-03 -.171E-03 0.986E-03
0.133E+03 -.235E+03 -.142E+04 -.155E+03 0.275E+03 0.144E+04 0.217E+02 -.391E+02 -.206E+02 -.243E-03 0.251E-03 0.106E-02
0.963E+02 0.159E+03 -.145E+04 -.101E+03 -.168E+03 0.146E+04 0.561E+01 0.856E+01 -.163E+01 -.240E-04 -.232E-03 0.971E-03
-----------------------------------------------------------------------------------------------
-.139E+02 0.264E+01 0.327E+02 -.341E-12 -.171E-12 0.000E+00 0.139E+02 -.264E+01 -.326E+02 -.452E-03 -.528E-03 -.144E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08752 6.40146 29.04732 -0.007565 0.007352 -0.163205
9.70172 8.80172 29.04731 -0.001329 -0.004319 -0.165645
8.31595 6.40143 29.04747 0.005237 0.007573 -0.161786
6.93002 8.80176 29.04690 -0.002823 0.004377 -0.193097
12.47310 4.00084 29.04698 -0.007358 -0.002745 -0.151219
11.08693 1.60025 29.04657 -0.016528 -0.002871 -0.191105
9.70167 4.00099 29.04684 -0.001840 -0.002752 -0.190264
2.77215 1.60042 29.04701 -0.008329 0.002137 -0.155289
15.24519 8.80234 29.04687 -0.002990 0.018015 -0.185071
13.85928 6.40186 29.04713 -0.004773 0.011542 -0.152138
12.47348 8.80182 29.04680 0.000624 0.004841 -0.187178
5.54423 6.40173 29.04738 0.000357 0.010880 -0.152553
8.31638 1.60034 29.04670 0.013076 -0.004457 -0.190828
6.93039 4.00092 29.04733 0.007114 -0.000001 -0.153693
5.54452 1.60038 29.04711 0.005271 -0.003764 -0.153032
4.15833 4.00103 29.04657 -0.004023 0.002151 -0.170997
12.47317 7.20084 2.26799 -0.002011 -0.022599 0.111297
11.08783 4.80140 2.26785 0.014506 0.002570 0.104383
9.70171 7.20123 2.26906 0.003129 -0.008039 0.153703
2.77362 4.79989 2.27062 0.036485 -0.035241 0.211205
5.54364 0.00015 2.26784 -0.014256 -0.005677 0.106860
4.15768 2.40202 2.27010 -0.016472 0.033159 0.194607
2.77282 0.00026 2.26764 0.016322 0.001491 0.095632
1.38850 2.40166 2.26914 0.074258 0.034573 0.159219
8.31598 4.80156 2.26779 0.005215 0.007228 0.096548
6.93039 7.20130 2.26785 0.010051 -0.003558 0.103951
5.54257 4.80016 2.26997 -0.040286 -0.027092 0.173524
4.15817 7.19947 2.26872 -0.001424 -0.066170 0.129866
9.70210 2.39977 2.26778 0.019756 -0.020016 0.104022
8.31634 0.00062 2.26790 0.010987 0.006103 0.103488
6.92842 2.40125 2.26850 -0.053948 0.019040 0.123450
11.08726 0.00063 2.26772 0.004453 0.010207 0.091167
5.53447 3.19841 4.53449 0.007645 0.001918 0.049086
4.16039 5.58838 4.54053 0.003345 0.004488 0.055641
2.78545 3.20209 4.54811 -0.003247 -0.002364 0.052124
12.47415 5.59693 4.52245 0.000227 -0.002525 0.062729
6.93612 0.79658 4.51615 -0.000406 0.005111 0.057367
11.09199 7.99632 4.52031 0.006118 0.006745 0.050480
4.15966 0.79136 4.51993 0.000790 0.005842 0.062958
13.86454 7.99722 4.51541 0.001875 0.000964 0.056479
9.70330 5.59339 4.52381 0.000289 -0.009256 0.049723
8.32237 3.18940 4.51028 -0.007383 0.001168 0.059284
6.93440 5.60008 4.51684 -0.001945 -0.007339 0.061438
11.09252 3.19326 4.51584 -0.002682 -0.001617 0.060595
8.31636 7.99610 4.52180 -0.008683 0.005548 0.050609
1.38638 0.79753 4.51530 -0.000979 0.002055 0.055307
5.54258 8.00003 4.51335 -0.002315 -0.001265 0.056756
9.70425 0.79474 4.52674 0.001692 0.003854 0.047773
6.95816 3.98644 6.78307 -0.009481 0.005548 -0.009246
5.55730 1.56525 6.81259 -0.006533 0.015520 -0.001316
4.16077 3.98133 6.88154 0.005407 -0.002985 -0.107483
8.32373 1.58494 6.83301 -0.000644 0.004029 -0.010782
5.55984 6.40847 6.81138 -0.007501 -0.020592 0.005516
15.24906 8.79119 6.82625 0.003065 0.006018 -0.019842
13.85197 6.40473 6.81932 0.007699 -0.012230 -0.010229
12.47943 8.78772 6.82332 -0.003310 0.000431 -0.021061
2.76691 1.56644 6.81492 0.008818 0.015839 -0.002410
12.45550 3.99088 6.81909 0.015906 -0.002018 -0.011093
11.08988 1.58742 6.82567 -0.006345 -0.003280 -0.013904
9.70914 3.98807 6.82802 -0.005983 0.003277 -0.016355
9.70592 8.78245 6.82451 -0.004834 0.001141 -0.020857
8.32401 6.39100 6.83684 -0.005856 -0.006485 0.001680
6.93353 8.78824 6.82275 0.001981 -0.002383 -0.022617
11.08765 6.39089 6.82707 -0.001345 -0.001650 -0.021319
7.21565 3.37973 9.61633 0.152500 -0.057989 -0.093188
7.21590 4.89607 9.24302 0.250071 0.229888 -0.425356
5.17714 4.13809 9.39210 -0.092185 0.016624 -0.106641
3.78265 4.89902 9.32214 -0.047445 0.031520 0.044672
6.76107 4.22856 9.80136 -0.576474 -0.122053 -1.286971
4.21578 4.04720 9.11754 -0.223949 -0.048100 0.033365
8.47933 4.47565 11.73034 -0.205567 0.419594 0.281503
6.43876 5.72630 12.51916 0.228695 0.297993 -0.458081
7.03548 4.53282 11.94480 0.488084 -0.754922 2.057848
-----------------------------------------------------------------------------------
total drift: 0.000449 0.000371 0.000076
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1055313698 eV
energy without entropy= -455.1078803930 energy(sigma->0) = -455.10631438
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.217 7.203 7.796
2 0.376 0.217 7.203 7.796
3 0.376 0.217 7.203 7.796
4 0.376 0.216 7.204 7.797
5 0.376 0.216 7.204 7.796
6 0.376 0.216 7.206 7.798
7 0.376 0.216 7.204 7.796
8 0.376 0.216 7.204 7.796
9 0.376 0.216 7.206 7.798
10 0.376 0.216 7.204 7.796
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.204 7.796
13 0.376 0.216 7.205 7.798
14 0.376 0.217 7.204 7.796
15 0.376 0.216 7.204 7.796
16 0.377 0.216 7.204 7.797
17 0.367 0.276 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.276 7.198 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.842
26 0.367 0.277 7.198 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.275 7.202 7.843
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.275 7.202 7.844
32 0.367 0.277 7.197 7.841
33 0.366 0.274 7.197 7.837
34 0.365 0.273 7.197 7.834
35 0.366 0.273 7.194 7.833
36 0.366 0.273 7.198 7.837
37 0.366 0.273 7.199 7.837
38 0.365 0.273 7.198 7.836
39 0.366 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.367 0.274 7.199 7.839
43 0.366 0.274 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.274 7.198 7.837
47 0.366 0.274 7.199 7.839
48 0.366 0.273 7.199 7.838
49 0.378 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.203 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.615 0.351 2.116
66 1.148 0.634 0.350 2.132
67 1.139 0.721 0.336 2.197
68 1.169 0.624 0.350 2.142
69 0.148 0.644 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.154 0.624 0.000 0.779
72 0.155 0.623 0.000 0.778
73 0.526 0.690 0.112 1.328
--------------------------------------------------
tot 29.46 21.53 462.36 513.35
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 0.000 -0.000 -0.000
2 0.000 0.000 -0.000 -0.000
3 0.000 0.000 -0.000 -0.000
4 0.000 0.000 -0.000 -0.000
5 0.000 0.000 -0.000 -0.000
6 -0.000 0.000 -0.000 -0.000
7 0.000 0.000 -0.000 -0.000
8 0.000 0.000 -0.000 -0.000
9 -0.000 0.000 -0.000 -0.000
10 0.000 0.000 -0.000 -0.000
11 0.000 0.000 -0.000 -0.000
12 0.000 0.000 -0.000 -0.000
13 -0.000 0.000 -0.000 -0.000
14 0.000 0.000 -0.000 -0.000
15 0.000 0.000 -0.000 -0.000
16 0.000 0.000 -0.000 -0.000
17 -0.000 0.000 -0.000 -0.000
18 -0.000 0.000 -0.000 -0.000
19 -0.000 0.000 -0.000 -0.000
20 -0.000 0.000 -0.000 -0.000
21 -0.000 0.000 -0.000 -0.000
22 -0.000 0.000 -0.000 -0.000
23 -0.000 0.000 -0.000 -0.000
24 -0.000 0.000 -0.000 -0.000
25 -0.000 0.000 -0.000 -0.000
26 -0.000 0.000 -0.000 -0.000
27 -0.000 0.000 -0.000 -0.000
28 -0.000 0.000 -0.000 -0.000
29 -0.000 0.000 -0.000 -0.000
30 -0.000 0.000 -0.000 -0.000
31 -0.000 0.000 -0.000 -0.000
32 -0.000 0.000 -0.000 -0.000
33 -0.000 0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 0.000 -0.000 -0.000
36 -0.000 0.000 0.000 0.000
37 -0.000 0.000 -0.000 -0.000
38 -0.000 0.000 -0.000 -0.000
39 -0.000 0.000 -0.000 -0.000
40 -0.000 0.000 -0.000 -0.000
41 -0.000 0.000 -0.000 -0.000
42 -0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 -0.000 0.000 -0.000 -0.000
45 -0.000 0.000 -0.000 -0.000
46 -0.000 0.000 -0.000 -0.000
47 -0.000 0.000 -0.000 -0.000
48 -0.000 0.000 0.000 0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 -0.000 -0.000 -0.000
66 0.000 -0.000 -0.000 -0.000
67 0.000 -0.000 -0.000 0.000
68 0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot -0.00 0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6181.762
User time (sec): 5103.708
System time (sec): 1078.054
Elapsed time (sec): 6188.075
Maximum memory used (kb): 220300.
Average memory used (kb): N/A
Minor page faults: 148996
Major page faults: 0
Voluntary context switches: 3709