iterations/neb2_max1_image02_iter2_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 2024.09.30 19:42:57
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- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 32 2.78 26 2.78
23 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.79
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 2.79
7 0.667 0.417 1.000- 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.78 29 2.78
18 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.79
9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.78 32 2.78
28 2.79
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.79
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 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 2.79
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.79
14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.79
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 2.79
16 0.167 0.417 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 12 2.77 14 2.77 27 2.78 20 2.79
22 2.79
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 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.78 1 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 21 2.77 17 2.77 18 2.77
23 2.77 1 2.78 3 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 24 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.77
35 2.78 16 2.79 5 2.79 10 2.79
21 0.500 1.000 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 15 2.78 2 2.78 11 2.78
22 0.250 0.250 0.078- 33 2.77 39 2.77 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.79 8 2.79 15 2.79
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77
32 2.77 8 2.78 2 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 32 2.77 29 2.77
8 2.78 5 2.78 6 2.79 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 14 2.78 3 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 25 2.77 26 2.77
33 2.77 16 2.78 14 2.79 12 2.79
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 34 2.79 9 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 2.78 6 2.78 13 2.78 7 2.78
30 0.750 1.000 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 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.78 14 2.78 13 2.79
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 9 2.78 4 2.78
33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.77 49 2.77 39 2.77 27 2.77 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 20 2.77 43 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 46 2.78 20 2.78
58 2.79 24 2.79 57 2.79 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.77 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.156- 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 56 2.81 52 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 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.582 0.156- 18 2.76 25 2.77 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 0.584 0.332 0.155- 29 2.75 31 2.76 25 2.76 49 2.76 48 2.76 37 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 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.156- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 41 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.156- 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 2.79 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.76 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 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 47 2.79 55 2.79 49 2.80
51 2.80
54 0.917 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 36 2.80 51 2.80
40 2.80
56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79
58 2.80
58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 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 54 2.77 62 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 0.476 0.353 0.330- 69 0.98 66 1.56 67 2.20
66 0.397 0.511 0.318- 69 0.99 65 1.56 67 2.19 49 2.64
67 0.252 0.432 0.323- 70 1.01 68 1.59 66 2.19 65 2.20 51 2.71
68 0.086 0.513 0.321- 70 0.98 67 1.59 51 2.64
69 0.391 0.440 0.337- 65 0.98 66 0.99
70 0.168 0.423 0.314- 68 0.98 67 1.01
71 0.532 0.466 0.404-
72 0.286 0.593 0.429-
73 0.401 0.473 0.412-
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
11.086899980 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449980 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410040 0.000000000 0.000000000 0.034420552
length of vectors
11.086899980 11.086899982 29.052410040 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666551250 0.666650310 0.999759050
0.416601820 0.916598960 0.999755380
0.416598700 0.666652090 0.999756810
0.166574670 0.916642280 0.999709050
0.916572480 0.416606910 0.999784310
0.916534220 0.166607190 0.999717920
0.666597310 0.416605040 0.999715720
0.166562080 0.166628120 0.999780720
0.916535650 0.916708830 0.999721020
0.916545140 0.666673900 0.999773670
0.666585230 0.916638030 0.999720980
0.166570980 0.666669960 0.999766530
0.666664350 0.166593370 0.999717050
0.416626460 0.416614320 0.999768110
0.416627440 0.166595010 0.999777630
0.166576150 0.416623980 0.999754500
0.749964050 0.749845510 0.078108480
0.749973830 0.499970700 0.078098560
0.499958660 0.749912030 0.078167180
0.000167670 0.499782980 0.078272540
0.499881840 0.999918010 0.078104090
0.249775870 0.250120310 0.078251140
0.249997080 0.999956260 0.078085420
0.000152070 0.250116370 0.078195750
0.499935350 0.499992900 0.078075270
0.249977280 0.749946750 0.078084420
0.249821520 0.499827470 0.078199890
0.000064400 0.749663880 0.078126590
0.750061270 0.249851400 0.078094590
0.749954740 0.999993070 0.078091900
0.499674010 0.250029510 0.078124840
0.999908490 0.000018040 0.078070160
0.332495490 0.333034930 0.156182310
0.084081370 0.582047450 0.156382210
0.084372940 0.333450360 0.156720350
0.833519760 0.582851780 0.155785630
0.583986290 0.082919920 0.155548250
0.583929670 0.832767950 0.155686250
0.333843170 0.082350160 0.155705130
0.833936160 0.832879270 0.155507700
0.583821360 0.582456500 0.155796260
0.584437100 0.332106500 0.155322580
0.333708620 0.583220460 0.155545460
0.834095410 0.332512830 0.155548350
0.333557130 0.832755540 0.155727820
0.083393680 0.083016350 0.155524190
0.083168470 0.833184110 0.155420120
0.833776590 0.082729140 0.155894040
0.419828360 0.415125920 0.233365040
0.419508410 0.163054950 0.234559580
0.167695090 0.414669940 0.236937750
0.668045160 0.165061990 0.235241180
0.167575630 0.667417860 0.234461350
0.917442160 0.915603480 0.234989070
0.915701350 0.667043840 0.234760390
0.667801110 0.915228710 0.234900280
0.167826380 0.163158450 0.234669210
0.915466550 0.415608530 0.234790980
0.917430440 0.165293480 0.234992850
0.667852940 0.415335220 0.235067060
0.417918850 0.914670520 0.234942600
0.417823220 0.665556900 0.235373210
0.167586210 0.915266300 0.234867940
0.667095230 0.665576110 0.235027740
0.476375710 0.352987400 0.330199550
0.397180650 0.510721180 0.317961150
0.251777080 0.431899420 0.323047850
0.085995030 0.512717560 0.320805360
0.390742740 0.440390070 0.336908290
0.168321930 0.423039040 0.313911060
0.531741200 0.465635050 0.404295840
0.285780610 0.593202320 0.429353170
0.400936870 0.472718420 0.411926970
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
11.086899980 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449980 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410040 0.000000000 0.000000000 0.034420552
length of vectors
11.086899980 11.086899982 29.052410040 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)
0.66655125 0.66665031 0.99975905
0.41660182 0.91659896 0.99975538
0.41659870 0.66665209 0.99975681
0.16657467 0.91664228 0.99970905
0.91657248 0.41660691 0.99978431
0.91653422 0.16660719 0.99971792
0.66659731 0.41660504 0.99971572
0.16656208 0.16662812 0.99978072
0.91653565 0.91670883 0.99972102
0.91654514 0.66667390 0.99977367
0.66658523 0.91663803 0.99972098
0.16657098 0.66666996 0.99976653
0.66666435 0.16659337 0.99971705
0.41662646 0.41661432 0.99976811
0.41662744 0.16659501 0.99977763
0.16657615 0.41662398 0.99975450
0.74996405 0.74984551 0.07810848
0.74997383 0.49997070 0.07809856
0.49995866 0.74991203 0.07816718
0.00016767 0.49978298 0.07827254
0.49988184 0.99991801 0.07810409
0.24977587 0.25012031 0.07825114
0.24999708 0.99995626 0.07808542
0.00015207 0.25011637 0.07819575
0.49993535 0.49999290 0.07807527
0.24997728 0.74994675 0.07808442
0.24982152 0.49982747 0.07819989
0.00006440 0.74966388 0.07812659
0.75006127 0.24985140 0.07809459
0.74995474 0.99999307 0.07809190
0.49967401 0.25002951 0.07812484
0.99990849 0.00001804 0.07807016
0.33249549 0.33303493 0.15618231
0.08408137 0.58204745 0.15638221
0.08437294 0.33345036 0.15672035
0.83351976 0.58285178 0.15578563
0.58398629 0.08291992 0.15554825
0.58392967 0.83276795 0.15568625
0.33384317 0.08235016 0.15570513
0.83393616 0.83287927 0.15550770
0.58382136 0.58245650 0.15579626
0.58443710 0.33210650 0.15532258
0.33370862 0.58322046 0.15554546
0.83409541 0.33251283 0.15554835
0.33355713 0.83275554 0.15572782
0.08339368 0.08301635 0.15552419
0.08316847 0.83318411 0.15542012
0.83377659 0.08272914 0.15589404
0.41982836 0.41512592 0.23336504
0.41950841 0.16305495 0.23455958
0.16769509 0.41466994 0.23693775
0.66804516 0.16506199 0.23524118
0.16757563 0.66741786 0.23446135
0.91744216 0.91560348 0.23498907
0.91570135 0.66704384 0.23476039
0.66780111 0.91522871 0.23490028
0.16782638 0.16315845 0.23466921
0.91546655 0.41560853 0.23479098
0.91743044 0.16529348 0.23499285
0.66785294 0.41533522 0.23506706
0.41791885 0.91467052 0.23494260
0.41782322 0.66555690 0.23537321
0.16758621 0.91526630 0.23486794
0.66709523 0.66557611 0.23502774
0.47637571 0.35298740 0.33019955
0.39718065 0.51072118 0.31796115
0.25177708 0.43189942 0.32304785
0.08599503 0.51271756 0.32080536
0.39074274 0.44039007 0.33690829
0.16832193 0.42303904 0.31391106
0.53174120 0.46563505 0.40429584
0.28578061 0.59320232 0.42935317
0.40093687 0.47271842 0.41192697
position of ions in cartesian coordinates (Angst):
11.08552969 6.40086764 29.04540986
9.69994320 8.80075887 29.04530324
8.31434063 6.40088473 29.04534478
6.92815733 8.80117480 29.04395724
12.47138698 4.00006668 29.04614373
11.08510185 1.59968511 29.04421494
9.69992690 4.00004872 29.04415102
2.77035177 1.59988607 29.04603943
15.24326862 8.80181379 29.04430500
13.85731771 6.40109414 29.04583461
12.47170084 8.80113400 29.04430384
5.54240737 6.40105631 29.04562717
8.31474298 1.59955241 29.04418966
6.92857653 4.00013782 29.04567308
5.54261786 1.59956816 29.04594966
4.15634731 4.00023058 29.04527767
12.47150749 7.19966944 2.26923959
11.08644741 4.80048719 2.26895139
9.70009149 7.20030813 2.27094497
2.77238089 4.79868479 2.27400593
11.08513543 9.60074981 2.26911205
4.15576952 2.40153942 2.27338421
8.31490013 9.60111707 2.26856964
1.38819357 2.40150159 2.27177499
8.31441885 4.80070035 2.26827476
6.92876540 7.20064150 2.26854059
5.54051478 4.79911197 2.27189527
4.15643822 7.19792551 2.26976573
9.70089302 2.39895747 2.26883605
13.85808476 9.60147050 2.26875790
6.92586185 2.40066760 2.26971489
11.08598542 0.00017321 2.26812630
5.53250672 3.19764722 4.53747251
4.15875266 5.58855015 4.54328009
2.78389974 3.20163598 4.55310387
12.47215990 5.59627295 4.52594800
6.93426002 0.79615868 4.51905154
11.09037732 7.99585232 4.52306077
4.15778983 0.79068811 4.52360928
13.86279137 7.99692116 4.51787346
9.70158750 5.59247766 4.52625683
8.32061144 3.18873286 4.51249528
6.93284754 5.59981285 4.51897048
11.09080063 3.19263425 4.51905445
8.31445322 7.99573316 4.52426848
1.38477437 0.79708456 4.51835254
5.54079495 7.99984809 4.51532905
9.70260251 0.79432690 4.52909757
6.95582481 3.98584690 6.77981683
5.55493474 1.56557814 6.81452110
4.15792076 3.98146879 6.88361267
8.32156276 1.58484881 6.83432322
5.55769177 6.40823730 6.81166728
15.24719156 8.79120073 6.82699882
13.85001344 6.40464614 6.82035511
12.47736869 8.78760236 6.82441925
2.76513500 1.56657190 6.81770611
12.45359117 3.99048069 6.82124382
11.08775567 1.58707147 6.82710863
9.70680876 3.98785650 6.82926461
9.70385477 8.78224288 6.82564875
8.32184563 6.39036923 6.83815901
6.93174450 8.78796328 6.82347970
11.08560597 6.39055367 6.82812227
7.23829785 3.38922160 9.59309272
7.23465946 4.90370833 9.23753771
5.18564013 4.14689828 9.38531860
3.79564244 4.92287664 9.32016886
6.77340600 4.22842157 9.78799779
4.21126416 4.06182501 9.11987283
8.47658611 4.47081218 11.74576852
6.45680843 5.69565405 12.47374435
7.06563789 4.53882342 11.96747124
--------------------------------------------------------------------------------------------------------
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 4762 (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) : 0.4223783E+04 (-0.2538756E+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] -14407.657201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003501 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64868091
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -400305.32895928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41387700
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00051756
eigenvalues EBANDS = 2456.46003656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.78261476 eV
energy without entropy = 4223.78209721 energy(sigma->0) = 4223.78244224
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4328334E+04 (-0.3929591E+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] -14407.657201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003501 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64868091
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -400305.32895928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41387700
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00178743
eigenvalues EBANDS = -1871.87129994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.55102673 eV
energy without entropy = -104.54923930 energy(sigma->0) = -104.55043092
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3218119E+03 (-0.3013616E+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] -14407.657201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003501 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64868091
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -400305.32895928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41387700
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01440332
eigenvalues EBANDS = -2193.69942489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.36296092 eV
energy without entropy = -426.37736425 energy(sigma->0) = -426.36776203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.8441351E+01 (-0.8315366E+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] -14407.657201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003501 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64868091
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -400305.32895928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41387700
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01053882
eigenvalues EBANDS = -2202.13691150
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.80431203 eV
energy without entropy = -434.81485085 energy(sigma->0) = -434.80782497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11248
total energy-change (2. order) :-0.2856165E+00 (-0.2849022E+00)
number of electron 674.0000014 magnetization 69.8598018
augmentation part 188.5219391 magnetization 53.9086065
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14407.657201
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003501 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10223E+02 rms(broyden)= 0.10223E+02
rms(prec ) = 0.10292E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64868091
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -400305.32895928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.41387700
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01055387
eigenvalues EBANDS = -2202.42254309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08992858 eV
energy without entropy = -435.10048245 energy(sigma->0) = -435.09344654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9686
total energy-change (2. order) : 0.5078366E+02 (-0.1085017E+02)
number of electron 674.0000015 magnetization 66.8097372
augmentation part 199.1287615 magnetization 49.4869082
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.609564 electrons x Angstroem
Tr[quadrupol] -14395.085479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010870 eV
added-field ion interaction 11.032811 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71097E+01 rms(broyden)= 0.71093E+01
rms(prec ) = 0.75028E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9731
0.9731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.67412293
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399500.56972534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.44421607
PAW double counting = 52295.08659761 -50587.02254148
entropy T*S EENTRO = 0.00615204
eigenvalues EBANDS = -2883.66162590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.30626575 eV
energy without entropy = -384.31241779 energy(sigma->0) = -384.30831643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11088
total energy-change (2. order) :-0.3622452E+03 (-0.3867455E+02)
number of electron 674.0000013 magnetization 65.1405856
augmentation part 183.1394180 magnetization 45.7882838
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.885265 electrons x Angstroem
Tr[quadrupol] -14413.307575
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.013306 eV
added-field ion interaction -124.080003 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14020E+02 rms(broyden)= 0.14020E+02
rms(prec ) = 0.18495E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6728
1.1619 0.1837
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1228.55887315
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -400342.73669898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.68917728
PAW double counting = 56921.58721717 -55252.14797993
entropy T*S EENTRO = 0.00275348
eigenvalues EBANDS = -2218.24129676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -746.55141628 eV
energy without entropy = -746.55416975 energy(sigma->0) = -746.55233410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10149
total energy-change (2. order) : 0.2375676E+03 (-0.1197696E+02)
number of electron 674.0000015 magnetization 62.6067504
augmentation part 196.6642290 magnetization 50.4042891
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 3.010451 electrons x Angstroem
Tr[quadrupol] -14410.302408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.265138 eV
added-field ion interaction 81.433993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92702E+01 rms(broyden)= 0.92698E+01
rms(prec ) = 0.10704E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6688
1.4889 0.3534 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1434.82103708
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399990.25701725
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.99193614
PAW double counting = 59114.84509975 -57471.71018046
entropy T*S EENTRO = -0.01421075
eigenvalues EBANDS = -2513.39705546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -508.98385264 eV
energy without entropy = -508.96964189 energy(sigma->0) = -508.97911572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10234
total energy-change (2. order) : 0.1060411E+03 (-0.6839932E+01)
number of electron 674.0000015 magnetization 60.4944070
augmentation part 201.6196016 magnetization 47.8438117
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.508394 electrons x Angstroem
Tr[quadrupol] -14387.989899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007562 eV
added-field ion interaction 9.201683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51092E+01 rms(broyden)= 0.51091E+01
rms(prec ) = 0.63801E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7154
1.7486 0.5269 0.4578 0.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.84630392
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399359.11547514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.43072778
PAW double counting = 61662.60241141 -60045.97255456
entropy T*S EENTRO = 0.01696000
eigenvalues EBANDS = -2944.48764152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.94272979 eV
energy without entropy = -402.95968979 energy(sigma->0) = -402.94838312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10200
total energy-change (2. order) : 0.7984239E+01 (-0.4224376E+01)
number of electron 674.0000015 magnetization 58.9217123
augmentation part 200.3169546 magnetization 44.4032523
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.522671 electrons x Angstroem
Tr[quadrupol] -14404.444946
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.067830 eV
added-field ion interaction -36.645816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46957E+01 rms(broyden)= 0.46952E+01
rms(prec ) = 0.66368E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6886
1.9035 0.6676 0.3692 0.3692 0.1335
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.93853663
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399789.74823863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.52012231
PAW double counting = 61974.97777374 -60349.88114700
entropy T*S EENTRO = -0.01492690
eigenvalues EBANDS = -2469.48714879
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.95849032 eV
energy without entropy = -394.94356343 energy(sigma->0) = -394.95351469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10281
total energy-change (2. order) : 0.5769489E+01 (-0.2369299E+01)
number of electron 674.0000015 magnetization 56.6233248
augmentation part 200.2778187 magnetization 41.0252724
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.249692 electrons x Angstroem
Tr[quadrupol] -14415.621711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001824 eV
added-field ion interaction 8.244268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45723E+01 rms(broyden)= 0.45718E+01
rms(prec ) = 0.60111E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7012
2.2608 0.7957 0.4159 0.4159 0.1403 0.1785
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.89462590
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -400034.61914170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.61107970
PAW double counting = 62410.65067777 -60785.96601387
entropy T*S EENTRO = -0.01084021
eigenvalues EBANDS = -2266.48592760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.18900170 eV
energy without entropy = -389.17816149 energy(sigma->0) = -389.18538830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9955
total energy-change (2. order) : 0.1158484E+02 (-0.7246130E+00)
number of electron 674.0000015 magnetization 55.9813024
augmentation part 200.3652163 magnetization 41.2955768
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.728031 electrons x Angstroem
Tr[quadrupol] -14410.030421
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015506 eV
added-field ion interaction 28.382262 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29747E+01 rms(broyden)= 0.29747E+01
rms(prec ) = 0.36819E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6500
2.0626 0.7103 0.7103 0.3594 0.3594 0.1371 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.01893808
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399920.70085894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.52947270
PAW double counting = 63401.57970001 -61787.46465256
entropy T*S EENTRO = 0.00252209
eigenvalues EBANDS = -2376.30581810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.60415841 eV
energy without entropy = -377.60668050 energy(sigma->0) = -377.60499911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10078
total energy-change (2. order) : 0.2620432E+01 (-0.2784087E+00)
number of electron 674.0000015 magnetization 55.3865557
augmentation part 200.8590149 magnetization 39.6653483
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.786661 electrons x Angstroem
Tr[quadrupol] -14406.007338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018104 eV
added-field ion interaction 21.279523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25006E+01 rms(broyden)= 0.25005E+01
rms(prec ) = 0.32138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5985
2.0504 0.6662 0.6662 0.3972 0.3972 0.2897 0.1384 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.91360129
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399827.62435029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.27772047
PAW double counting = 62959.28991491 -61341.65290624
entropy T*S EENTRO = -0.00496758
eigenvalues EBANDS = -2463.91927713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.98372625 eV
energy without entropy = -374.97875867 energy(sigma->0) = -374.98207039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.8141037E+00 (-0.1307023E+00)
number of electron 674.0000015 magnetization 54.2898815
augmentation part 200.9750654 magnetization 38.5342843
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.762199 electrons x Angstroem
Tr[quadrupol] -14403.183098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016996 eV
added-field ion interaction 20.617826 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16293E+01 rms(broyden)= 0.16293E+01
rms(prec ) = 0.19659E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5745
2.0940 0.6167 0.6167 0.5362 0.3776 0.3776 0.1376 0.2069 0.2069
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.25301200
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399765.08003625
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.21850490
PAW double counting = 62875.00864068 -61256.59602423
entropy T*S EENTRO = -0.01148288
eigenvalues EBANDS = -2523.69877508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.16962254 eV
energy without entropy = -374.15813966 energy(sigma->0) = -374.16579492
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10381
total energy-change (2. order) :-0.2338892E+01 (-0.1028388E+00)
number of electron 674.0000015 magnetization 52.1963927
augmentation part 201.0038607 magnetization 36.3947684
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.740664 electrons x Angstroem
Tr[quadrupol] -14400.489764
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016049 eV
added-field ion interaction 26.664910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11308E+01 rms(broyden)= 0.11307E+01
rms(prec ) = 0.11726E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6109
2.1250 0.7393 0.7393 0.6126 0.6126 0.3701 0.3701 0.1378 0.1897 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.30104262
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399707.53359476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.24272455
PAW double counting = 63032.37839560 -61415.50396214
entropy T*S EENTRO = -0.00844555
eigenvalues EBANDS = -2585.12121276
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.50851413 eV
energy without entropy = -376.50006858 energy(sigma->0) = -376.50569895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10744
total energy-change (2. order) :-0.6298126E+01 (-0.1238288E+00)
number of electron 674.0000015 magnetization 49.8537782
augmentation part 200.8837475 magnetization 34.9976870
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.763651 electrons x Angstroem
Tr[quadrupol] -14398.817178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017061 eV
added-field ion interaction 22.935552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16223E+01 rms(broyden)= 0.16223E+01
rms(prec ) = 0.19677E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6347
1.9553 0.9329 0.9329 0.7888 0.7888 0.3590 0.3590 0.3302 0.1378 0.2110
0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.57067365
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399698.36844879
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.77930037
PAW double counting = 63123.18796062 -61506.65295077
entropy T*S EENTRO = -0.02329043
eigenvalues EBANDS = -2593.03642296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.80664000 eV
energy without entropy = -382.78334957 energy(sigma->0) = -382.79887652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10907
total energy-change (2. order) :-0.3310733E+01 (-0.1355671E+00)
number of electron 674.0000015 magnetization 47.7485284
augmentation part 200.5447258 magnetization 32.4011126
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.593312 electrons x Angstroem
Tr[quadrupol] -14400.432317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010299 eV
added-field ion interaction 19.589812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13590E+01 rms(broyden)= 0.13590E+01
rms(prec ) = 0.17303E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6522
1.6786 1.6786 0.8984 0.7434 0.7434 0.5969 0.3616 0.3616 0.1378 0.2400
0.2003 0.1866
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.23169542
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399758.24663084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.10853226
PAW double counting = 62936.59252317 -61316.85871612
entropy T*S EENTRO = -0.01018330
eigenvalues EBANDS = -2534.67113194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.11737303 eV
energy without entropy = -386.10718974 energy(sigma->0) = -386.11397860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10908
total energy-change (2. order) :-0.3322025E+01 (-0.1132410E+00)
number of electron 674.0000015 magnetization 44.6162639
augmentation part 200.2908013 magnetization 29.6477381
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.518096 electrons x Angstroem
Tr[quadrupol] -14402.031168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007853 eV
added-field ion interaction 14.014715 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10032E+01 rms(broyden)= 0.10031E+01
rms(prec ) = 0.12593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6869
1.9902 1.9902 1.0284 0.7122 0.7122 0.6879 0.3667 0.3667 0.3214 0.1378
0.2307 0.2022 0.1827
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.65904444
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399806.31956213
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.58451461
PAW double counting = 62880.19132656 -61259.08444830
entropy T*S EENTRO = -0.01181144
eigenvalues EBANDS = -2483.19499983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.43939778 eV
energy without entropy = -389.42758633 energy(sigma->0) = -389.43546063
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11368
total energy-change (2. order) :-0.4757282E+01 (-0.1428799E+00)
number of electron 674.0000015 magnetization 42.0709950
augmentation part 200.2662676 magnetization 28.1405305
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.533948 electrons x Angstroem
Tr[quadrupol] -14402.560300
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008341 eV
added-field ion interaction 14.443533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78611E+00 rms(broyden)= 0.78610E+00
rms(prec ) = 0.94880E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7006
2.1122 2.1122 1.0798 0.7416 0.7416 0.7613 0.3722 0.3722 0.4300 0.3318
0.1378 0.2301 0.2009 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.08737418
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399816.62431480
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.16298038
PAW double counting = 62869.64976515 -61248.58466420
entropy T*S EENTRO = -0.01092299
eigenvalues EBANDS = -2474.61343575
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.19667971 eV
energy without entropy = -394.18575673 energy(sigma->0) = -394.19303872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10872
total energy-change (2. order) :-0.2891296E+01 (-0.7040775E-01)
number of electron 674.0000015 magnetization 38.7374839
augmentation part 200.3928869 magnetization 25.7563248
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.586888 electrons x Angstroem
Tr[quadrupol] -14402.343246
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010077 eV
added-field ion interaction 22.879807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80401E+00 rms(broyden)= 0.80400E+00
rms(prec ) = 0.97458E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7134
2.5290 1.9258 0.9858 0.9858 0.7973 0.7973 0.4510 0.4510 0.3656 0.3656
0.2996 0.1378 0.2242 0.2018 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.52191227
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399797.67180127
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.14125777
PAW double counting = 62857.26060736 -61236.72884985
entropy T*S EENTRO = -0.01485451
eigenvalues EBANDS = -2502.33278573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.08797564 eV
energy without entropy = -397.07312113 energy(sigma->0) = -397.08302414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11563
total energy-change (2. order) :-0.2838153E+01 (-0.1024713E+00)
number of electron 674.0000015 magnetization 35.9109499
augmentation part 200.4908144 magnetization 24.2486563
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.609751 electrons x Angstroem
Tr[quadrupol] -14402.365809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010877 eV
added-field ion interaction 29.228954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86996E+00 rms(broyden)= 0.86995E+00
rms(prec ) = 0.10624E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7305
2.7775 2.0334 0.9947 0.9947 0.8177 0.8177 0.5962 0.5962 0.3657 0.3657
0.3343 0.1378 0.1837 0.2007 0.2312 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.87025953
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399783.79863065
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.39217723
PAW double counting = 62817.51586517 -61197.25210571
entropy T*S EENTRO = -0.01113827
eigenvalues EBANDS = -2523.37909383
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.92612822 eV
energy without entropy = -399.91498995 energy(sigma->0) = -399.92241546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11395
total energy-change (2. order) :-0.2046201E+01 (-0.7215307E-01)
number of electron 674.0000015 magnetization 31.5461733
augmentation part 200.4180499 magnetization 20.9418107
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.587393 electrons x Angstroem
Tr[quadrupol] -14402.623130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010094 eV
added-field ion interaction 26.404641 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85558E+00 rms(broyden)= 0.85558E+00
rms(prec ) = 0.10505E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8099
3.6510 2.2573 1.3050 1.3050 0.7369 0.7369 0.7026 0.7026 0.3678 0.3678
0.3957 0.1378 0.2911 0.2301 0.1833 0.1987 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.04672949
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399790.40651685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.13167976
PAW double counting = 62762.46309436 -61141.89237517
entropy T*S EENTRO = -0.01534785
eigenvalues EBANDS = -2515.03613162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.97232956 eV
energy without entropy = -401.95698171 energy(sigma->0) = -401.96721361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12279
total energy-change (2. order) :-0.3037368E+01 (-0.1290320E+00)
number of electron 674.0000015 magnetization 28.2322431
augmentation part 200.1917007 magnetization 19.4878192
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.462256 electrons x Angstroem
Tr[quadrupol] -14404.048580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006251 eV
added-field ion interaction 20.779451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81922E+00 rms(broyden)= 0.81921E+00
rms(prec ) = 0.10126E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8502
4.4501 2.3438 1.4377 1.4377 0.7377 0.7377 0.7224 0.7224 0.3679 0.3679
0.4293 0.3055 0.3055 0.1378 0.2248 0.2019 0.1838 0.1901
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.42538234
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399824.08844283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.06899822
PAW double counting = 62654.37173681 -61032.85945162
entropy T*S EENTRO = -0.02777134
eigenvalues EBANDS = -2477.63668783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.00969793 eV
energy without entropy = -404.98192659 energy(sigma->0) = -405.00044082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11788
total energy-change (2. order) :-0.1866354E+01 (-0.6290365E-01)
number of electron 674.0000015 magnetization 26.5457289
augmentation part 200.0555292 magnetization 19.4176833
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.335153 electrons x Angstroem
Tr[quadrupol] -14405.672310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003286 eV
added-field ion interaction 15.065862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73313E+00 rms(broyden)= 0.73312E+00
rms(prec ) = 0.88303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8149
4.5182 2.3578 1.4501 1.4501 0.7376 0.7376 0.7255 0.7255 0.3679 0.3679
0.4212 0.3000 0.3000 0.1378 0.2232 0.2025 0.1841 0.1898 0.0860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.71475810
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399854.83759893
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.59286057
PAW double counting = 62577.71978126 -60955.74296133
entropy T*S EENTRO = -0.02464307
eigenvalues EBANDS = -2442.03478682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.87605190 eV
energy without entropy = -406.85140884 energy(sigma->0) = -406.86783755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10994
total energy-change (2. order) :-0.7810662E+00 (-0.1591493E-01)
number of electron 674.0000015 magnetization 25.6855102
augmentation part 200.0138647 magnetization 19.3110976
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.270121 electrons x Angstroem
Tr[quadrupol] -14406.504938
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002135 eV
added-field ion interaction 12.142540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66904E+00 rms(broyden)= 0.66904E+00
rms(prec ) = 0.79199E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7909
4.5408 2.3630 1.4533 1.4533 0.7365 0.7365 0.7261 0.7261 0.3681 0.3681
0.4171 0.2950 0.2950 0.1378 0.2243 0.2018 0.1838 0.1889 0.2016 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.79258744
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399868.09317413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.93269980
PAW double counting = 62541.14318384 -60919.01151909
entropy T*S EENTRO = -0.02236886
eigenvalues EBANDS = -2426.13506538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.65711807 eV
energy without entropy = -407.63474921 energy(sigma->0) = -407.64966179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10664
total energy-change (2. order) :-0.4666901E+00 (-0.4421552E-02)
number of electron 674.0000015 magnetization 24.3271158
augmentation part 200.0038377 magnetization 18.3428936
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.237585 electrons x Angstroem
Tr[quadrupol] -14406.880340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001651 eV
added-field ion interaction 10.679958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65562E+00 rms(broyden)= 0.65562E+00
rms(prec ) = 0.77122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8059
4.6464 2.3668 1.4624 1.4624 0.7348 0.7348 0.7253 0.7253 0.5611 0.5611
0.3677 0.3677 0.4333 0.3179 0.3067 0.1378 0.2203 0.2203 0.2006 0.1833
0.1869
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.33048912
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399873.10117209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.53177923
PAW double counting = 62526.16311355 -60903.98614515
entropy T*S EENTRO = -0.02058243
eigenvalues EBANDS = -2419.77782876
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.12380822 eV
energy without entropy = -408.10322579 energy(sigma->0) = -408.11694741
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.6852742E+00 (-0.6823508E-02)
number of electron 674.0000015 magnetization 22.2026745
augmentation part 199.9841064 magnetization 16.8579937
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.193743 electrons x Angstroem
Tr[quadrupol] -14407.391155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001098 eV
added-field ion interaction 8.709204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65456E+00 rms(broyden)= 0.65456E+00
rms(prec ) = 0.76497E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8209
4.8295 2.3789 1.4801 1.4801 0.8949 0.8949 0.7420 0.7420 0.7221 0.7221
0.4625 0.3675 0.3675 0.3433 0.3019 0.1378 0.2277 0.2277 0.2007 0.1831
0.1871 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.36028840
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399879.29757306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.94074373
PAW double counting = 62507.47936796 -60885.27644320
entropy T*S EENTRO = -0.01858523
eigenvalues EBANDS = -2411.73341930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.80908238 eV
energy without entropy = -408.79049715 energy(sigma->0) = -408.80288730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11921
total energy-change (2. order) :-0.7967160E+00 (-0.1055837E-01)
number of electron 674.0000015 magnetization 20.2989677
augmentation part 199.9671592 magnetization 15.9025493
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.146654 electrons x Angstroem
Tr[quadrupol] -14408.352797
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000629 eV
added-field ion interaction 11.843181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64439E+00 rms(broyden)= 0.64438E+00
rms(prec ) = 0.74956E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8232
4.9395 2.3858 1.4871 1.4871 1.1307 1.1307 0.7450 0.7450 0.7219 0.7219
0.4586 0.3674 0.3674 0.3164 0.3164 0.1378 0.2510 0.2510 0.2245 0.2018
0.1839 0.1897 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.49473359
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399885.89084884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.24407356
PAW double counting = 62480.24422880 -60858.02536935
entropy T*S EENTRO = -0.01483529
eigenvalues EBANDS = -2408.39431918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.60579840 eV
energy without entropy = -409.59096311 energy(sigma->0) = -409.60085330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11373
total energy-change (2. order) :-0.6090030E+00 (-0.6046900E-02)
number of electron 674.0000015 magnetization 15.3083591
augmentation part 199.9569469 magnetization 11.6735633
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.086475 electrons x Angstroem
Tr[quadrupol] -14408.633563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000219 eV
added-field ion interaction 4.919261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64799E+00 rms(broyden)= 0.64799E+00
rms(prec ) = 0.76241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9354
5.5737 2.2888 2.2888 2.2711 1.3638 1.3638 0.7481 0.7481 0.7192 0.7192
0.6185 0.6185 0.3675 0.3675 0.4110 0.3381 0.1378 0.2965 0.2431 0.2272
0.2012 0.1835 0.1880 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.57122484
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399890.38289082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.70455447
PAW double counting = 62461.05150361 -60838.85555368
entropy T*S EENTRO = -0.00942695
eigenvalues EBANDS = -2397.03075115
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.21480136 eV
energy without entropy = -410.20537441 energy(sigma->0) = -410.21165904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13984
total energy-change (2. order) :-0.1188659E+01 (-0.2712947E-01)
number of electron 674.0000015 magnetization 8.9397975
augmentation part 199.9731326 magnetization 6.6716156
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.010718 electrons x Angstroem
Tr[quadrupol] -14410.032133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.481816 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55984E+00 rms(broyden)= 0.55983E+00
rms(prec ) = 0.65227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0601
8.2524 2.8398 2.8398 2.0944 1.2782 1.2782 0.7510 0.7510 0.8073 0.7540
0.7540 0.6423 0.3674 0.3674 0.4406 0.3663 0.1378 0.2958 0.2749 0.2429
0.2269 0.2012 0.1836 0.1880 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17036248
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399899.72947068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.52349756
PAW double counting = 62441.36366173 -60819.43073723
entropy T*S EENTRO = 0.01383961
eigenvalues EBANDS = -2382.05115220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.40346041 eV
energy without entropy = -411.41730002 energy(sigma->0) = -411.40807362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14609
total energy-change (2. order) :-0.1250078E+01 (-0.3020516E-01)
number of electron 674.0000015 magnetization 3.6991674
augmentation part 200.0243137 magnetization 2.4326391
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.101859 electrons x Angstroem
Tr[quadrupol] -14412.083059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000304 eV
added-field ion interaction -3.970982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45710E+00 rms(broyden)= 0.45709E+00
rms(prec ) = 0.49336E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1942
12.7909 2.6746 2.6746 1.9733 1.2881 1.2881 0.7519 0.7519 0.8327 0.7963
0.7963 0.6020 0.5231 0.3674 0.3674 0.3951 0.1378 0.3223 0.2980 0.2467
0.2272 0.1836 0.1880 0.2015 0.2023 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.68089674
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399914.57356656
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.20914564
PAW double counting = 62419.48760903 -60797.88349450
entropy T*S EENTRO = 0.00648271
eigenvalues EBANDS = -2363.31714947
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.65353808 eV
energy without entropy = -412.66002080 energy(sigma->0) = -412.65569899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14304
total energy-change (2. order) :-0.9238838E+00 (-0.2514979E-01)
number of electron 674.0000015 magnetization 1.1783195
augmentation part 200.0628816 magnetization 1.0209812
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.210287 electrons x Angstroem
Tr[quadrupol] -14414.245365
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001294 eV
added-field ion interaction -6.315760 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41989E+00 rms(broyden)= 0.41988E+00
rms(prec ) = 0.47803E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2366
14.9377 2.4606 2.4606 1.9772 1.3745 1.3745 0.7519 0.7519 0.8890 0.8890
0.5755 0.5755 0.5726 0.5726 0.3675 0.3675 0.3720 0.1378 0.3015 0.2928
0.2441 0.2270 0.2012 0.1836 0.1881 0.1670 0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.33512886
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399935.67429818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.38520947
PAW double counting = 62385.59099530 -60764.16476234
entropy T*S EENTRO = 0.00524158
eigenvalues EBANDS = -2339.79147484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.57742184 eV
energy without entropy = -413.58266341 energy(sigma->0) = -413.57916903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12842
total energy-change (2. order) :-0.1028153E+00 (-0.1161562E-01)
number of electron 674.0000015 magnetization 1.9586909
augmentation part 200.0568907 magnetization 2.2862149
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.326970 electrons x Angstroem
Tr[quadrupol] -14415.309368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003128 eV
added-field ion interaction -10.795787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40095E+00 rms(broyden)= 0.40095E+00
rms(prec ) = 0.45503E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2248
14.9643 2.1785 2.1785 1.9927 1.6855 1.6855 0.7504 0.7504 0.8753 0.8753
0.7727 0.7727 0.6574 0.5558 0.3674 0.3674 0.4021 0.3565 0.1378 0.2974
0.2872 0.2445 0.2270 0.2012 0.1835 0.1880 0.1666 0.1721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.85326714
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399949.09259320
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.33270312
PAW double counting = 62354.41284155 -60732.89214211
entropy T*S EENTRO = 0.00331116
eigenvalues EBANDS = -2322.03416309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.68023713 eV
energy without entropy = -413.68354829 energy(sigma->0) = -413.68134085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12471
total energy-change (2. order) :-0.6797856E+00 (-0.9894639E-02)
number of electron 674.0000015 magnetization 3.0029026
augmentation part 199.9974009 magnetization 3.0590519
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.376765 electrons x Angstroem
Tr[quadrupol] -14415.339996
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004153 eV
added-field ion interaction -10.191649 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33234E+00 rms(broyden)= 0.33233E+00
rms(prec ) = 0.37122E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2625
15.8874 2.4937 2.4937 1.9603 1.6510 1.6510 1.0703 1.0703 0.7509 0.7509
0.8237 0.8237 0.6628 0.5053 0.5053 0.3674 0.3674 0.3736 0.1378 0.3219
0.2963 0.2656 0.2439 0.2270 0.2012 0.1835 0.1881 0.1667 0.1713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.45638003
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399953.34465218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.69598784
PAW double counting = 62376.54717886 -60755.04258115
entropy T*S EENTRO = 0.00690190
eigenvalues EBANDS = -2318.41577637
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.36002276 eV
energy without entropy = -414.36692466 energy(sigma->0) = -414.36232339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12439
total energy-change (2. order) :-0.1097901E+01 (-0.8611360E-02)
number of electron 674.0000015 magnetization 3.0797368
augmentation part 199.9808404 magnetization 2.8288333
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.377447 electrons x Angstroem
Tr[quadrupol] -14415.047958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004168 eV
added-field ion interaction -9.083951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29674E+00 rms(broyden)= 0.29674E+00
rms(prec ) = 0.33374E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3082
17.8375 2.5510 2.5510 1.7204 1.6041 1.6041 1.3610 1.3610 0.7513 0.7513
0.8219 0.8219 0.6280 0.5548 0.5548 0.3674 0.3674 0.3834 0.3575 0.1378
0.2954 0.2851 0.2446 0.2270 0.2012 0.1835 0.1880 0.1971 0.1668 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.56406321
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399946.56462329
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.58348464
PAW double counting = 62403.13721116 -60781.79845823
entropy T*S EENTRO = 0.00589483
eigenvalues EBANDS = -2326.12203419
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.45792356 eV
energy without entropy = -415.46381839 energy(sigma->0) = -415.45988851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11275
total energy-change (2. order) :-0.5674244E+00 (-0.4001212E-02)
number of electron 674.0000015 magnetization 2.2047516
augmentation part 200.0014874 magnetization 1.8951881
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.355879 electrons x Angstroem
Tr[quadrupol] -14414.654084
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003705 eV
added-field ion interaction -8.564861 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24595E+00 rms(broyden)= 0.24594E+00
rms(prec ) = 0.28011E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3514
19.9007 2.3540 2.3540 1.9580 1.9580 1.4158 1.4158 1.4268 0.7515 0.7515
0.8285 0.8285 0.6189 0.6189 0.5814 0.3674 0.3674 0.4382 0.3804 0.3132
0.2990 0.1378 0.2731 0.2440 0.2270 0.2012 0.1835 0.1880 0.1752 0.1667
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.08361578
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399931.20657092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.89956978
PAW double counting = 62416.37214137 -60795.25178637
entropy T*S EENTRO = 0.00465332
eigenvalues EBANDS = -2341.66350926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02534798 eV
energy without entropy = -416.03000130 energy(sigma->0) = -416.02689908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10555
total energy-change (2. order) :-0.3006837E+00 (-0.1912631E-02)
number of electron 674.0000015 magnetization 1.9544051
augmentation part 200.0446735 magnetization 1.8159911
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.321399 electrons x Angstroem
Tr[quadrupol] -14413.892176
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003022 eV
added-field ion interaction -17.324422 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20542E+00 rms(broyden)= 0.20542E+00
rms(prec ) = 0.24395E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
21.0036 2.1864 2.1864 2.1561 2.1561 1.5179 1.5179 1.4454 0.7511 0.7511
0.8428 0.8428 0.7132 0.7132 0.5375 0.5375 0.3674 0.3674 0.3988 0.3524
0.3029 0.2922 0.1378 0.2640 0.2444 0.2270 0.2012 0.1835 0.1881 0.1730
0.1666 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.32473809
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399911.65245821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.42671502
PAW double counting = 62419.47791700 -60798.56641873
entropy T*S EENTRO = 0.00477061
eigenvalues EBANDS = -2352.07783379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.32603170 eV
energy without entropy = -416.33080231 energy(sigma->0) = -416.32762190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10473
total energy-change (2. order) :-0.1573184E+00 (-0.1242578E-02)
number of electron 674.0000015 magnetization 2.0706651
augmentation part 200.0735039 magnetization 1.9608174
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.279822 electrons x Angstroem
Tr[quadrupol] -14413.422903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002291 eV
added-field ion interaction -10.908849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16195E+00 rms(broyden)= 0.16195E+00
rms(prec ) = 0.19077E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3605
21.2539 2.1327 2.1327 2.2451 2.2451 1.5757 1.5757 1.4695 0.8676 0.8676
0.7508 0.7508 0.7664 0.7664 0.5587 0.4857 0.4857 0.3674 0.3674 0.3712
0.3445 0.1378 0.2909 0.2909 0.2459 0.2459 0.2270 0.2012 0.1835 0.1881
0.1727 0.1669 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.74104296
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399889.69360932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13245879
PAW double counting = 62430.27684865 -60809.52006915
entropy T*S EENTRO = 0.00397525
eigenvalues EBANDS = -2380.16053563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48335013 eV
energy without entropy = -416.48732538 energy(sigma->0) = -416.48467521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10566
total energy-change (2. order) :-0.1289310E+00 (-0.8660453E-03)
number of electron 674.0000015 magnetization 1.9509788
augmentation part 200.0906205 magnetization 1.7919597
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.222425 electrons x Angstroem
Tr[quadrupol] -14412.490130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001447 eV
added-field ion interaction -12.653032 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13708E+00 rms(broyden)= 0.13708E+00
rms(prec ) = 0.16303E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
21.6568 2.3447 2.3447 2.0530 2.0530 1.6117 1.6117 1.5700 0.9627 0.9627
0.7509 0.7509 0.8365 0.8365 0.5834 0.5593 0.5593 0.3674 0.3674 0.4038
0.3679 0.1378 0.3130 0.2964 0.2738 0.2270 0.2429 0.2429 0.2012 0.1835
0.1881 0.1726 0.1671 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.99770257
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399869.55312649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91136698
PAW double counting = 62441.41428349 -60820.74396910
entropy T*S EENTRO = 0.00330578
eigenvalues EBANDS = -2398.37838268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.61228113 eV
energy without entropy = -416.61558691 energy(sigma->0) = -416.61338306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.9813582E-01 (-0.7845459E-03)
number of electron 674.0000015 magnetization 1.7119189
augmentation part 200.1097739 magnetization 1.5453713
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.163078 electrons x Angstroem
Tr[quadrupol] -14411.582717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000778 eV
added-field ion interaction -10.250086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11819E+00 rms(broyden)= 0.11819E+00
rms(prec ) = 0.14097E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3660
21.9651 2.4376 2.4376 2.0433 2.0433 1.8501 1.5837 1.5837 1.0686 1.0686
0.7512 0.7512 0.8474 0.8474 0.6117 0.6117 0.5177 0.5177 0.3674 0.3674
0.3802 0.3598 0.1378 0.3025 0.2963 0.2720 0.2270 0.2432 0.2386 0.2012
0.1835 0.1881 0.1726 0.1671 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.40131863
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399845.00482352
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71320353
PAW double counting = 62447.11786358 -60826.47845360
entropy T*S EENTRO = 0.00266368
eigenvalues EBANDS = -2425.19872756
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.71041695 eV
energy without entropy = -416.71308063 energy(sigma->0) = -416.71130484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11519
total energy-change (2. order) :-0.7443415E-01 (-0.9951401E-03)
number of electron 674.0000015 magnetization 1.5735792
augmentation part 200.1302420 magnetization 1.4174047
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.092257 electrons x Angstroem
Tr[quadrupol] -14410.468442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000249 eV
added-field ion interaction -5.798717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98710E-01 rms(broyden)= 0.98709E-01
rms(prec ) = 0.11559E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3587
22.1077 2.4191 2.3209 2.3209 2.0555 2.0555 1.5851 1.5851 1.1543 1.1543
0.7512 0.7512 0.8474 0.8474 0.6613 0.6613 0.5393 0.5393 0.3674 0.3674
0.3939 0.3659 0.1378 0.3129 0.2954 0.2780 0.2530 0.2447 0.2270 0.2324
0.2012 0.1835 0.1881 0.1726 0.1671 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.85321667
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399813.09996124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.52116030
PAW double counting = 62451.13948729 -60830.50006185
entropy T*S EENTRO = 0.00232526
eigenvalues EBANDS = -2461.43755583
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78485110 eV
energy without entropy = -416.78717636 energy(sigma->0) = -416.78562619
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11048
total energy-change (2. order) :-0.5607532E-01 (-0.6086697E-03)
number of electron 674.0000015 magnetization 1.5242722
augmentation part 200.1468905 magnetization 1.3667209
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.036494 electrons x Angstroem
Tr[quadrupol] -14409.528252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -2.076043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81074E-01 rms(broyden)= 0.81073E-01
rms(prec ) = 0.91786E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
22.1510 3.2502 2.0664 2.0664 2.2767 2.2767 1.5905 1.5905 1.2497 1.2497
0.7511 0.7511 0.8684 0.8684 0.7069 0.7069 0.5527 0.5527 0.3674 0.3674
0.4438 0.3761 0.3529 0.1378 0.3024 0.2953 0.2711 0.2270 0.2443 0.2392
0.2012 0.1881 0.1835 0.1661 0.1671 0.1726 0.1779
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.57609978
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399787.28887458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38116666
PAW double counting = 62453.68534105 -60833.03811298
entropy T*S EENTRO = 0.00247853
eigenvalues EBANDS = -2490.89556319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.84092642 eV
energy without entropy = -416.84340495 energy(sigma->0) = -416.84175259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12125
total energy-change (2. order) :-0.8739592E-01 (-0.1179618E-02)
number of electron 674.0000015 magnetization 1.5522781
augmentation part 200.1723508 magnetization 1.3575564
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.055504 electrons x Angstroem
Tr[quadrupol] -14407.979778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000090 eV
added-field ion interaction 2.826222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53576E-01 rms(broyden)= 0.53573E-01
rms(prec ) = 0.56094E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
22.0695 4.1205 2.0789 2.0789 2.3293 2.3293 1.5420 1.5420 1.4304 1.1942
0.7511 0.7511 0.8793 0.8793 0.7546 0.7546 0.5778 0.5778 0.5661 0.3674
0.3674 0.3947 0.3538 0.3442 0.1378 0.2955 0.2955 0.2699 0.2270 0.2441
0.2381 0.2012 0.1835 0.1881 0.1726 0.1661 0.1672 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.47831438
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399747.95346406
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.18602267
PAW double counting = 62459.44159092 -60838.79559929
entropy T*S EENTRO = 0.00215454
eigenvalues EBANDS = -2535.02387980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92832233 eV
energy without entropy = -416.93047687 energy(sigma->0) = -416.92904051
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11799
total energy-change (2. order) :-0.6671426E-01 (-0.8936549E-03)
number of electron 674.0000015 magnetization 1.4778998
augmentation part 200.1911863 magnetization 1.2400960
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.134875 electrons x Angstroem
Tr[quadrupol] -14406.579613
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000532 eV
added-field ion interaction 6.062934 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53962E-01 rms(broyden)= 0.53959E-01
rms(prec ) = 0.56243E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3681
22.0295 4.9047 2.3248 2.3248 2.0914 2.0914 1.7240 1.4911 1.4911 0.7511
0.7511 0.9576 0.9576 0.8780 0.8780 0.7108 0.6358 0.6358 0.6052 0.3674
0.3674 0.4042 0.3692 0.3692 0.1378 0.3082 0.2979 0.2778 0.2685 0.2270
0.2442 0.2381 0.2012 0.1835 0.1881 0.1726 0.1661 0.1672 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.71458355
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399715.36966455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04586974
PAW double counting = 62468.39238912 -60847.79639759
entropy T*S EENTRO = 0.00257433
eigenvalues EBANDS = -2570.72092951
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99503660 eV
energy without entropy = -416.99761092 energy(sigma->0) = -416.99589470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11598
total energy-change (2. order) : 0.2625451E-03 (-0.7270916E-03)
number of electron 674.0000015 magnetization 1.0807983
augmentation part 200.2080091 magnetization 0.8247893
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.205102 electrons x Angstroem
Tr[quadrupol] -14405.225587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001231 eV
added-field ion interaction 7.995881 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62592E-01 rms(broyden)= 0.62590E-01
rms(prec ) = 0.69695E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3954
22.1176 6.0044 2.1157 2.1157 2.3456 2.3456 1.9848 1.4579 1.4579 1.1410
1.1410 0.7511 0.7511 0.8820 0.8820 0.7231 0.7099 0.7099 0.5512 0.5512
0.3674 0.3674 0.4131 0.3622 0.3564 0.1378 0.2978 0.2978 0.2714 0.2533
0.2270 0.2445 0.2374 0.2012 0.1835 0.1881 0.1726 0.1661 0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.64683260
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399686.09684575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.98726924
PAW double counting = 62477.74545984 -60857.22959987
entropy T*S EENTRO = 0.00236263
eigenvalues EBANDS = -2601.78679106
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99477405 eV
energy without entropy = -416.99713668 energy(sigma->0) = -416.99556159
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11341
total energy-change (2. order) :-0.5413391E-01 (-0.5517655E-03)
number of electron 674.0000015 magnetization 0.4679275
augmentation part 200.2175936 magnetization 0.2750862
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.252267 electrons x Angstroem
Tr[quadrupol] -14404.197958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001862 eV
added-field ion interaction 9.081936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63943E-01 rms(broyden)= 0.63942E-01
rms(prec ) = 0.74246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4282
22.4965 7.1556 2.5612 2.5612 2.1271 2.1271 1.9771 1.5104 1.5104 1.1621
1.1621 0.8879 0.8879 0.7511 0.7511 0.7801 0.7801 0.7337 0.5740 0.5740
0.3674 0.3674 0.4594 0.3791 0.3626 0.3450 0.1378 0.3010 0.2953 0.2707
0.2270 0.2465 0.2452 0.2374 0.2012 0.1835 0.1881 0.1726 0.1661 0.1671
0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.73225622
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399664.40006937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.89151303
PAW double counting = 62484.48269942 -60864.06438269
entropy T*S EENTRO = 0.00192403
eigenvalues EBANDS = -2624.42938692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04890796 eV
energy without entropy = -417.05083199 energy(sigma->0) = -417.04954930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11254
total energy-change (2. order) :-0.1126834E+00 (-0.4702623E-03)
number of electron 674.0000015 magnetization 0.1486189
augmentation part 200.2196913 magnetization 0.0805677
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.264381 electrons x Angstroem
Tr[quadrupol] -14403.747889
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002045 eV
added-field ion interaction 9.518057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49308E-01 rms(broyden)= 0.49307E-01
rms(prec ) = 0.56556E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4377
22.8253 7.5051 2.7562 2.7562 2.1292 2.1292 1.9688 1.5435 1.5435 1.0954
1.0954 1.0395 0.9893 0.7511 0.7511 0.8670 0.8670 0.6425 0.6425 0.5457
0.5457 0.3674 0.3674 0.4064 0.3709 0.3626 0.1378 0.3204 0.2958 0.2958
0.2711 0.2270 0.2447 0.2447 0.2372 0.2012 0.1835 0.1881 0.1726 0.1661
0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.16819397
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399654.83514013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.75902473
PAW double counting = 62484.74873598 -60864.38843058
entropy T*S EENTRO = 0.00165826
eigenvalues EBANDS = -2634.35217193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16159138 eV
energy without entropy = -417.16324964 energy(sigma->0) = -417.16214413
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10978
total energy-change (2. order) :-0.5189907E-01 (-0.2535594E-03)
number of electron 674.0000015 magnetization 0.0118431
augmentation part 200.2143074 magnetization 0.0164343
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.245562 electrons x Angstroem
Tr[quadrupol] -14403.864054
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001764 eV
added-field ion interaction 8.840573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35204E-01 rms(broyden)= 0.35204E-01
rms(prec ) = 0.38595E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
22.9022 7.6336 2.7874 2.7874 2.1294 2.1294 2.1178 1.5786 1.5786 1.2155
1.2155 1.0617 1.0617 0.7511 0.7511 0.8455 0.8455 0.6587 0.6587 0.5635
0.5635 0.5220 0.3674 0.3674 0.3996 0.3593 0.3593 0.1378 0.3066 0.2947
0.2947 0.2699 0.2270 0.2442 0.2442 0.2372 0.2012 0.1835 0.1881 0.1726
0.1661 0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.49099138
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399658.26270866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71879667
PAW double counting = 62481.72596574 -60861.36108171
entropy T*S EENTRO = 0.00163664
eigenvalues EBANDS = -2630.26362883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21349045 eV
energy without entropy = -417.21512710 energy(sigma->0) = -417.21403600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10851
total energy-change (2. order) :-0.4480881E-01 (-0.1587736E-03)
number of electron 674.0000015 magnetization -0.0177504
augmentation part 200.2095569 magnetization 0.0184609
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.228102 electrons x Angstroem
Tr[quadrupol] -14403.983903
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001522 eV
added-field ion interaction 8.211972 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27700E-01 rms(broyden)= 0.27700E-01
rms(prec ) = 0.29690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4500
22.8355 8.6207 2.6274 2.6274 2.4714 2.1276 2.1276 1.6125 1.6125 1.3935
1.3935 1.1245 1.1245 0.7511 0.7511 0.8666 0.8666 0.7156 0.7156 0.5995
0.5685 0.5685 0.3674 0.3674 0.4094 0.3664 0.3664 0.3398 0.1378 0.3001
0.2966 0.2764 0.2714 0.2270 0.2440 0.2440 0.2372 0.2012 0.1835 0.1881
0.1726 0.1661 0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.86263188
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399661.93480365
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.68998005
PAW double counting = 62480.83006429 -60860.46117799
entropy T*S EENTRO = 0.00166368
eigenvalues EBANDS = -2625.98319582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25829926 eV
energy without entropy = -417.25996293 energy(sigma->0) = -417.25885382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11640
total energy-change (2. order) :-0.6800370E-01 (-0.2434828E-03)
number of electron 674.0000015 magnetization -0.0921040
augmentation part 200.2032655 magnetization -0.0569671
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.217356 electrons x Angstroem
Tr[quadrupol] -14403.904692
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001382 eV
added-field ion interaction 7.825123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23277E-01 rms(broyden)= 0.23277E-01
rms(prec ) = 0.25516E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4478
23.1641 7.6496 3.0029 2.0781 2.0781 2.1506 1.6041 1.6041 1.3912 1.3912
0.8563 0.8563 0.7800 0.7800 0.6645 0.5669 0.5669 0.5847 0.5847 0.4779
0.4259 0.1321 0.3642 0.3642 0.3518 0.3256 0.2985 0.2892 0.1728 0.1659
0.1666 0.1674 0.1868 0.1878 0.2213 0.2702 0.2626 0.2439 0.2439 0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.47592312
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399661.75187735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63529266
PAW double counting = 62482.08540417 -60861.71207978
entropy T*S EENTRO = 0.00162573
eigenvalues EBANDS = -2625.79712983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32630296 eV
energy without entropy = -417.32792869 energy(sigma->0) = -417.32684487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11339
total energy-change (2. order) : 0.2148799E-01 (-0.1283848E-03)
number of electron 674.0000015 magnetization 0.0132144
augmentation part 200.1958321 magnetization 0.0649575
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.191717 electrons x Angstroem
Tr[quadrupol] -14404.688637
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001075 eV
added-field ion interaction 14.338220 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19404E-01 rms(broyden)= 0.19402E-01
rms(prec ) = 0.24373E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4489
22.9605 8.5458 2.9989 2.0626 2.0626 1.8429 1.8429 1.4925 1.4925 1.3305
1.3305 0.8026 0.8026 0.7839 0.7839 0.5765 0.5765 0.5906 0.5906 0.5322
0.1284 0.4059 0.3959 0.3596 0.3498 0.3498 0.1728 0.1659 0.1666 0.1674
0.1874 0.1874 0.3078 0.2964 0.2886 0.2216 0.2697 0.2591 0.2438 0.2438
0.2372
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.98932663
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399672.91352220
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69202686
PAW double counting = 62474.96433837 -60854.52734146
entropy T*S EENTRO = 0.00195050
eigenvalues EBANDS = -2621.24813198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30481497 eV
energy without entropy = -417.30676546 energy(sigma->0) = -417.30546513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11179
total energy-change (2. order) :-0.3932088E-01 (-0.9859277E-04)
number of electron 674.0000015 magnetization 0.0926104
augmentation part 200.1911246 magnetization 0.1126254
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.179299 electrons x Angstroem
Tr[quadrupol] -14404.445373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000941 eV
added-field ion interaction 10.199772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89310E-02 rms(broyden)= 0.89296E-02
rms(prec ) = 0.99335E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4567
22.7432 9.4206 2.9940 2.0865 2.0865 1.9819 1.9819 1.5567 1.5567 1.3562
1.3562 0.8038 0.8038 0.7989 0.7989 0.7297 0.6175 0.5710 0.5710 0.4994
0.4994 0.3999 0.3999 0.1288 0.3595 0.3459 0.3325 0.3112 0.1728 0.1659
0.1666 0.1674 0.1874 0.1874 0.2889 0.2889 0.2216 0.2703 0.2506 0.2434
0.2434 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.85101369
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399672.45130121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65920347
PAW double counting = 62473.47222162 -60853.00099303
entropy T*S EENTRO = 0.00197846
eigenvalues EBANDS = -2617.61279716
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34413584 eV
energy without entropy = -417.34611430 energy(sigma->0) = -417.34479533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.2753656E-01 (-0.4906142E-04)
number of electron 674.0000015 magnetization 0.1190561
augmentation part 200.1882157 magnetization 0.1158937
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.169114 electrons x Angstroem
Tr[quadrupol] -14404.350953
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000837 eV
added-field ion interaction 8.106625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10313E-01 rms(broyden)= 0.10312E-01
rms(prec ) = 0.14458E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4614
22.6600 10.1456 2.9923 2.0927 2.0927 2.2211 2.2211 1.4825 1.4825 1.3690
1.3690 1.0342 0.8174 0.8174 0.7891 0.7891 0.5791 0.5791 0.5197 0.5197
0.5627 0.4056 0.4056 0.1299 0.3587 0.3587 0.3342 0.3203 0.1728 0.1659
0.1666 0.1675 0.1868 0.1877 0.2992 0.2874 0.2874 0.2214 0.2704 0.2525
0.2436 0.2436 0.2371
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.75797065
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399672.92023317
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63716396
PAW double counting = 62472.14380038 -60851.65006798
entropy T*S EENTRO = 0.00195454
eigenvalues EBANDS = -2615.07879910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37167240 eV
energy without entropy = -417.37362695 energy(sigma->0) = -417.37232392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.3412126E-01 (-0.2912094E-04)
number of electron 674.0000015 magnetization 0.0453209
augmentation part 200.1875003 magnetization 0.0301513
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.161254 electrons x Angstroem
Tr[quadrupol] -14404.327397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000761 eV
added-field ion interaction 7.248733 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88728E-02 rms(broyden)= 0.88725E-02
rms(prec ) = 0.12570E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4801
22.8211 10.9009 3.0246 2.0752 2.0752 2.2705 2.2705 1.6525 1.6525 1.4370
1.4370 1.0669 0.8253 0.8253 0.8453 0.7484 0.7484 0.5397 0.5397 0.5737
0.5737 0.5513 0.4043 0.4043 0.1301 0.3590 0.3553 0.3341 0.3169 0.1728
0.1659 0.1666 0.1675 0.1867 0.1877 0.2974 0.2873 0.2213 0.2722 0.2706
0.2466 0.2429 0.2429 0.2370
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.90015422
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399673.54331958
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60594899
PAW double counting = 62470.96543769 -60850.46199927
entropy T*S EENTRO = 0.00201700
eigenvalues EBANDS = -2613.61057102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40579367 eV
energy without entropy = -417.40781067 energy(sigma->0) = -417.40646600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9903
total energy-change (2. order) :-0.2636406E-01 (-0.1401499E-04)
number of electron 674.0000015 magnetization -0.0543861
augmentation part 200.1885177 magnetization -0.0572268
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.153606 electrons x Angstroem
Tr[quadrupol] -14404.359518
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000690 eV
added-field ion interaction 6.904946 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56847E-02 rms(broyden)= 0.56844E-02
rms(prec ) = 0.76842E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3652
19.8342 7.9844 2.0581 2.0581 2.3840 2.3840 1.9735 1.4095 1.4095 1.0731
1.0073 1.0073 0.7834 0.7834 0.7177 0.6226 0.6226 0.5344 0.4429 0.3936
0.3936 0.3679 0.3493 0.3074 0.3074 0.1713 0.1669 0.1669 0.1662 0.1872
0.2041 0.3095 0.2368 0.2368 0.2858 0.2724 0.2653 0.2369 0.2478 0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.55643820
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399674.35791272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57834821
PAW double counting = 62469.98449799 -60849.48568263
entropy T*S EENTRO = 0.00202247
eigenvalues EBANDS = -2612.44640755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43215772 eV
energy without entropy = -417.43418019 energy(sigma->0) = -417.43283188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9921
total energy-change (2. order) : 0.1692276E-02 (-0.7511430E-05)
number of electron 674.0000015 magnetization -0.0401387
augmentation part 200.1905678 magnetization -0.0200803
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.149408 electrons x Angstroem
Tr[quadrupol] -14404.448737
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000653 eV
added-field ion interaction 6.716228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49960E-02 rms(broyden)= 0.49955E-02
rms(prec ) = 0.52356E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3968
20.0542 8.9786 2.1493 2.1493 2.4230 2.4230 2.2331 1.6129 1.1859 1.1859
1.0599 0.9812 0.9812 0.7791 0.7791 0.7639 0.5776 0.5776 0.5011 0.3993
0.3993 0.3834 0.3398 0.3398 0.3582 0.3224 0.1587 0.1751 0.1656 0.1664
0.1677 0.1902 0.2041 0.3039 0.2884 0.2698 0.2698 0.2479 0.2389 0.2389
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.36775757
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399675.81744547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57907658
PAW double counting = 62469.54915294 -60849.06092112
entropy T*S EENTRO = 0.00205422
eigenvalues EBANDS = -2610.78667849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43046545 eV
energy without entropy = -417.43251967 energy(sigma->0) = -417.43115019
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8896
total energy-change (2. order) :-0.8769840E-02 (-0.7641734E-05)
number of electron 674.0000015 magnetization -0.0140872
augmentation part 200.1902604 magnetization 0.0000966
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.141548 electrons x Angstroem
Tr[quadrupol] -14404.468605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000586 eV
added-field ion interaction 5.940565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32429E-02 rms(broyden)= 0.32426E-02
rms(prec ) = 0.34138E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4137
20.0478 9.7679 2.6510 2.6510 2.1039 2.1039 2.3294 1.7920 1.2676 1.2676
1.0471 0.9804 0.9804 0.7795 0.7795 0.7551 0.6034 0.6034 0.5484 0.4816
0.3866 0.3866 0.3614 0.3614 0.3547 0.3277 0.3277 0.1593 0.1752 0.1656
0.1664 0.1681 0.1900 0.2042 0.3042 0.2880 0.2692 0.2692 0.2480 0.2448
0.2387 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.59216110
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399677.09341259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57273880
PAW double counting = 62469.10544614 -60848.61420066
entropy T*S EENTRO = 0.00205468
eigenvalues EBANDS = -2608.74056107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43923529 eV
energy without entropy = -417.44128996 energy(sigma->0) = -417.43992018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8159
total energy-change (2. order) :-0.1764556E-02 (-0.4156793E-05)
number of electron 674.0000015 magnetization -0.0042798
augmentation part 200.1897792 magnetization 0.0028185
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.136895 electrons x Angstroem
Tr[quadrupol] -14404.504929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000548 eV
added-field ion interaction 5.745303 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15827E-02 rms(broyden)= 0.15823E-02
rms(prec ) = 0.17246E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4165
20.0024 10.2628 3.2266 2.0889 2.0889 2.5136 2.3175 1.8425 1.2520 1.2520
0.9810 0.9810 1.0121 0.8043 0.8043 0.7925 0.7925 0.5849 0.5849 0.4972
0.4023 0.4023 0.3892 0.3562 0.3562 0.3566 0.1573 0.1748 0.1657 0.1664
0.1680 0.1896 0.2038 0.3256 0.3127 0.3031 0.2879 0.2693 0.2693 0.2478
0.2449 0.2389 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.39693693
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399678.19019455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57388518
PAW double counting = 62469.02103617 -60848.52735903
entropy T*S EENTRO = 0.00206291
eigenvalues EBANDS = -2607.45390577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44099984 eV
energy without entropy = -417.44306275 energy(sigma->0) = -417.44168748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7189
total energy-change (2. order) :-0.9530852E-03 (-0.1870831E-05)
number of electron 674.0000015 magnetization -0.0031942
augmentation part 200.1893887 magnetization 0.0009131
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.133665 electrons x Angstroem
Tr[quadrupol] -14404.572783
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000523 eV
added-field ion interaction 6.407368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11750E-02 rms(broyden)= 0.11746E-02
rms(prec ) = 0.13329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4108
20.0053 10.5216 3.3841 2.0895 2.0895 2.4690 2.3435 1.8525 1.2787 1.1356
1.1356 1.0954 0.9837 0.9837 0.7820 0.7820 0.7547 0.5876 0.5876 0.5635
0.4963 0.3913 0.3913 0.3540 0.3540 0.3575 0.3575 0.1560 0.1748 0.1657
0.1664 0.1679 0.1897 0.3263 0.2038 0.3046 0.2935 0.2893 0.2691 0.2691
0.2479 0.2446 0.2388 0.2388
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.05902739
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399678.98416674
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57519171
PAW double counting = 62469.06596824 -60848.57135520
entropy T*S EENTRO = 0.00205327
eigenvalues EBANDS = -2607.32520991
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44195293 eV
energy without entropy = -417.44400619 energy(sigma->0) = -417.44263735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6441
total energy-change (2. order) :-0.4946359E-03 (-0.7591295E-06)
number of electron 674.0000015 magnetization -0.0046443
augmentation part 200.1892451 magnetization -0.0013235
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.132208 electrons x Angstroem
Tr[quadrupol] -14404.625418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000511 eV
added-field ion interaction 7.126441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98217E-03 rms(broyden)= 0.98184E-03
rms(prec ) = 0.11556E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2495
12.4996 9.7349 3.3985 2.5792 2.2320 1.5553 1.5553 1.8244 1.4906 1.0690
1.0690 1.0224 0.8393 0.6963 0.6887 0.5727 0.5727 0.4961 0.4961 0.4031
0.4031 0.3703 0.3703 0.1903 0.1639 0.1639 0.1676 0.1662 0.1783 0.3276
0.3119 0.3119 0.3005 0.2362 0.2362 0.2706 0.2680 0.2550 0.2472 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.77811171
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399679.34023503
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57573751
PAW double counting = 62469.12982190 -60848.63480915
entropy T*S EENTRO = 0.00206068
eigenvalues EBANDS = -2607.68967349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44244756 eV
energy without entropy = -417.44450825 energy(sigma->0) = -417.44313446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6395
total energy-change (2. order) :-0.5951525E-03 (-0.7050811E-06)
number of electron 674.0000015 magnetization -0.0025319
augmentation part 200.1892584 magnetization 0.0001966
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.130278 electrons x Angstroem
Tr[quadrupol] -14404.685391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000497 eV
added-field ion interaction 7.799806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76175E-03 rms(broyden)= 0.76133E-03
rms(prec ) = 0.82911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2521
12.5297 9.8966 3.7660 2.5327 2.1682 1.5462 1.5462 1.8504 1.6910 1.0707
1.0707 1.0273 0.9216 0.8434 0.6372 0.6372 0.5573 0.5573 0.4724 0.4724
0.4075 0.3882 0.3641 0.3641 0.1652 0.1652 0.1678 0.1662 0.1915 0.1808
0.3200 0.3074 0.3074 0.3000 0.2328 0.2359 0.2487 0.2452 0.2452 0.2700
0.2693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.45149163
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399679.85631471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57625421
PAW double counting = 62469.26558948 -60848.77089625
entropy T*S EENTRO = 0.00205330
eigenvalues EBANDS = -2607.84775870
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44304272 eV
energy without entropy = -417.44509602 energy(sigma->0) = -417.44372715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5251
total energy-change (2. order) :-0.3068057E-03 (-0.4121325E-06)
number of electron 674.0000015 magnetization 0.0025923
augmentation part 200.1892300 magnetization 0.0044241
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.129175 electrons x Angstroem
Tr[quadrupol] -14404.716593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000488 eV
added-field ion interaction 8.119176 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54269E-03 rms(broyden)= 0.54215E-03
rms(prec ) = 0.59146E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
12.4446 10.1177 3.9569 2.4273 2.1013 2.1013 1.5496 1.5496 1.9031 1.3186
1.0322 0.9967 0.9967 0.8359 0.6397 0.6397 0.5672 0.5672 0.5215 0.4468
0.4048 0.4048 0.3820 0.3563 0.3365 0.3365 0.1894 0.1796 0.1649 0.1649
0.1662 0.1679 0.3189 0.3007 0.2944 0.2371 0.2371 0.2486 0.2439 0.2462
0.2700 0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.77087053
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399680.18125142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57667438
PAW double counting = 62469.32335614 -60848.82862591
entropy T*S EENTRO = 0.00205617
eigenvalues EBANDS = -2607.84296773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44334952 eV
energy without entropy = -417.44540569 energy(sigma->0) = -417.44403491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4902
total energy-change (2. order) :-0.1649992E-03 (-0.2506329E-06)
number of electron 674.0000015 magnetization -0.0016542
augmentation part 200.1891552 magnetization -0.0013350
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.128479 electrons x Angstroem
Tr[quadrupol] -14404.744002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000483 eV
added-field ion interaction 8.458754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28752E-03 rms(broyden)= 0.28654E-03
rms(prec ) = 0.33651E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2546
12.7941 9.8965 4.0938 2.3884 2.3884 1.5475 1.5475 1.9488 1.9488 1.6143
1.0509 0.9886 0.9886 0.8245 0.6707 0.6707 0.6463 0.5623 0.5623 0.4709
0.4709 0.3796 0.3796 0.3832 0.3691 0.1662 0.1662 0.1672 0.1661 0.1792
0.1954 0.3476 0.3187 0.3187 0.3006 0.2885 0.2695 0.2695 0.2344 0.2344
0.2486 0.2441 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.11045355
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399680.42889655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57724572
PAW double counting = 62469.40789991 -60848.91302463
entropy T*S EENTRO = 0.00205825
eigenvalues EBANDS = -2607.93578908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44351452 eV
energy without entropy = -417.44557277 energy(sigma->0) = -417.44420060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3821
total energy-change (2. order) :-0.1948310E-03 (-0.1161495E-06)
number of electron 674.0000015 magnetization -0.0032081
augmentation part 200.1892306 magnetization -0.0020885
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.127933 electrons x Angstroem
Tr[quadrupol] -14404.769318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000479 eV
added-field ion interaction 8.804508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29518E-03 rms(broyden)= 0.29424E-03
rms(prec ) = 0.33080E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2606
12.9634 9.9673 4.1947 2.5169 2.5169 2.1838 1.5176 1.5176 1.7916 1.7411
1.0871 1.0258 1.0258 0.9070 0.8248 0.6568 0.6568 0.5761 0.5761 0.5007
0.4595 0.4595 0.4002 0.3792 0.1798 0.1676 0.1676 0.1661 0.1672 0.1977
0.3560 0.3316 0.3223 0.3223 0.3018 0.3018 0.2926 0.2695 0.2694 0.2316
0.2355 0.2486 0.2440 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.45621097
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399680.58265476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57714010
PAW double counting = 62469.38339466 -60848.88873612
entropy T*S EENTRO = 0.00205876
eigenvalues EBANDS = -2608.12766128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44370935 eV
energy without entropy = -417.44576811 energy(sigma->0) = -417.44439561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3354
total energy-change (2. order) :-0.1155248E-03 (-0.6485017E-07)
number of electron 674.0000015 magnetization -0.0005285
augmentation part 200.1892250 magnetization 0.0008024
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.127527 electrons x Angstroem
Tr[quadrupol] -14404.793449
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction 9.157093 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31345E-03 rms(broyden)= 0.31257E-03
rms(prec ) = 0.36466E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1440
11.3534 5.4782 3.8919 2.5019 2.0760 1.5392 1.5392 1.7323 1.7323 1.1567
1.1567 1.1152 0.8233 0.8233 0.6876 0.6174 0.6174 0.0851 0.5117 0.4920
0.4670 0.4670 0.1721 0.1675 0.1660 0.1664 0.3944 0.3844 0.3655 0.3471
0.3209 0.3115 0.2907 0.2907 0.2701 0.2677 0.2561 0.2373 0.2439 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.80879983
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399680.72778721
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57725471
PAW double counting = 62469.37497990 -60848.88033358
entropy T*S EENTRO = 0.00206066
eigenvalues EBANDS = -2608.33533750
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44382488 eV
energy without entropy = -417.44588554 energy(sigma->0) = -417.44451176
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3197
total energy-change (2. order) :-0.5383696E-04 (-0.4755100E-07)
number of electron 674.0000015 magnetization -0.0003885
augmentation part 200.1891619 magnetization 0.0002071
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.127223 electrons x Angstroem
Tr[quadrupol] -14404.798071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction 9.135252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19451E-03 rms(broyden)= 0.19308E-03
rms(prec ) = 0.22842E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1550
11.4023 4.8339 4.8339 2.5136 2.1850 1.5732 1.5732 1.9981 1.7485 1.3019
1.1614 1.1614 0.8584 0.8584 0.6780 0.6444 0.6162 0.6162 0.0918 0.5103
0.4707 0.4707 0.1721 0.1675 0.1660 0.1663 0.4077 0.3821 0.3821 0.3452
0.3452 0.3216 0.3060 0.2898 0.2842 0.2702 0.2676 0.2561 0.2372 0.2439
0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.78696027
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399680.88340260
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57763651
PAW double counting = 62469.40008091 -60848.90544584
entropy T*S EENTRO = 0.00205821
eigenvalues EBANDS = -2608.15830449
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44387871 eV
energy without entropy = -417.44593693 energy(sigma->0) = -417.44456478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3339
total energy-change (2. order) :-0.7784908E-04 (-0.5884274E-07)
number of electron 674.0000015 magnetization -0.0017491
augmentation part 200.1891406 magnetization -0.0012934
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.126956 electrons x Angstroem
Tr[quadrupol] -14404.801802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000472 eV
added-field ion interaction 9.116094 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16135E-03 rms(broyden)= 0.15963E-03
rms(prec ) = 0.17652E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1604
11.4876 4.8303 4.8303 2.7647 2.3705 1.7047 1.7047 2.0565 1.7696 1.3558
1.1616 1.1616 0.9025 0.9025 0.6856 0.6315 0.6315 0.6316 0.1000 0.5206
0.4827 0.4569 0.4569 0.1720 0.1677 0.1660 0.1663 0.3906 0.3834 0.3504
0.3504 0.3175 0.3144 0.2916 0.2365 0.2400 0.2444 0.2858 0.2547 0.2643
0.2696 0.2696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.76780475
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399681.00871542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57782018
PAW double counting = 62469.37965277 -60848.88506030
entropy T*S EENTRO = 0.00206076
eigenvalues EBANDS = -2608.01405762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44395656 eV
energy without entropy = -417.44601732 energy(sigma->0) = -417.44464348
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2833
total energy-change (2. order) :-0.5102560E-04 (-0.3232933E-07)
number of electron 674.0000015 magnetization -0.0011751
augmentation part 200.1891387 magnetization -0.0004841
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.126806 electrons x Angstroem
Tr[quadrupol] -14404.822411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction 9.483619 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15573E-03 rms(broyden)= 0.15395E-03
rms(prec ) = 0.16402E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
11.5511 5.2815 5.2815 3.1662 2.4161 2.0422 1.7256 1.7256 1.7732 1.3136
1.1728 1.1728 0.9485 0.8274 0.7589 0.6878 0.6176 0.5989 0.5989 0.5368
0.4721 0.4721 0.1004 0.3985 0.3868 0.3868 0.3471 0.3471 0.1716 0.1677
0.1660 0.1662 0.1905 0.3210 0.3071 0.2903 0.2824 0.2702 0.2679 0.2571
0.2384 0.2453 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.13533048
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399681.06012241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57781591
PAW double counting = 62469.34403402 -60848.84949109
entropy T*S EENTRO = 0.00205706
eigenvalues EBANDS = -2608.33016987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44400759 eV
energy without entropy = -417.44606464 energy(sigma->0) = -417.44469327
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2728
total energy-change (2. order) :-0.2284190E-04 (-0.2648142E-07)
number of electron 674.0000015 magnetization -0.0003303
augmentation part 200.1891253 magnetization 0.0001572
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.126772 electrons x Angstroem
Tr[quadrupol] -14404.823258
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction 9.481066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13857E-03 rms(broyden)= 0.13656E-03
rms(prec ) = 0.16164E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1850
11.6481 5.5654 5.5654 3.3327 2.4742 1.9944 1.6691 1.6691 1.7761 1.2442
1.2442 1.1125 1.1125 0.8900 0.8900 0.6789 0.6789 0.5993 0.5993 0.5425
0.4888 0.4888 0.0902 0.3976 0.3976 0.3806 0.3743 0.1805 0.1713 0.1658
0.1671 0.1663 0.3440 0.3296 0.3186 0.3073 0.2822 0.2822 0.2702 0.2675
0.2571 0.2376 0.2454 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.13277779
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399681.09977011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57789594
PAW double counting = 62469.33125945 -60848.83671948
entropy T*S EENTRO = 0.00205967
eigenvalues EBANDS = -2608.28807200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44403043 eV
energy without entropy = -417.44609010 energy(sigma->0) = -417.44471699
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2650
total energy-change (2. order) :-0.1640152E-04 (-0.1873842E-07)
number of electron 674.0000015 magnetization 0.0002192
augmentation part 200.1891208 magnetization 0.0004453
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.126785 electrons x Angstroem
Tr[quadrupol] -14404.823399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000470 eV
added-field ion interaction 9.482100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13617E-03 rms(broyden)= 0.13413E-03
rms(prec ) = 0.17959E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
11.5684 5.1703 3.8153 2.9302 2.1855 2.0657 1.7731 1.6727 1.4924 1.2208
1.0792 1.0205 0.8169 0.7435 0.0698 0.6292 0.6292 0.6052 0.6052 0.5457
0.5263 0.5263 0.1767 0.1730 0.1669 0.1655 0.4075 0.3951 0.3662 0.3543
0.3276 0.3084 0.2880 0.2828 0.2347 0.2426 0.2449 0.2576 0.2677 0.2636
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.13381164
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399681.11907629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57794044
PAW double counting = 62469.31561535 -60848.82103890
entropy T*S EENTRO = 0.00205806
eigenvalues EBANDS = -2608.26989545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44404683 eV
energy without entropy = -417.44610489 energy(sigma->0) = -417.44473285
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2125
total energy-change (2. order) :-0.3409063E-05 (-0.2102636E-08)
number of electron 674.0000015 magnetization 0.0002192
augmentation part 200.1891208 magnetization 0.0004453
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.126885 electrons x Angstroem
Tr[quadrupol] -14404.821924
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000471 eV
added-field ion interaction 9.489570 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.14128091
Ewald energy TEWEN = 349830.78590500
-Hartree energ DENC = -399681.08647041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57789046
PAW double counting = 62469.32008263 -60848.82545436
entropy T*S EENTRO = 0.00205873
eigenvalues EBANDS = -2608.30997651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44405024 eV
energy without entropy = -417.44610897 energy(sigma->0) = -417.44473648
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.9683 2 -73.9671 3 -73.9695 4 -73.9636 5 -73.9630
6 -73.9464 7 -73.9642 8 -73.9627 9 -73.9477 10 -73.9626
11 -73.9642 12 -73.9638 13 -73.9472 14 -73.9618 15 -73.9622
16 -73.9454 17 -74.4770 18 -74.4700 19 -74.4793 20 -74.4643
21 -74.4752 22 -74.4655 23 -74.4713 24 -74.4421 25 -74.4759
26 -74.4794 27 -74.4652 28 -74.4483 29 -74.4907 30 -74.4844
31 -74.4438 32 -74.4856 33 -74.4539 34 -74.4439 35 -74.4659
36 -74.4547 37 -74.4512 38 -74.4573 39 -74.4576 40 -74.4513
41 -74.4521 42 -74.4623 43 -74.4588 44 -74.4570 45 -74.4550
46 -74.4609 47 -74.4571 48 -74.4485 49 -74.0005 50 -73.9266
51 -74.2655 52 -73.9345 53 -73.9296 54 -73.9505 55 -73.9245
56 -73.9651 57 -73.9284 58 -73.9302 59 -73.9458 60 -73.9593
61 -73.9596 62 -73.9426 63 -73.9668 64 -73.9589 65 -41.3569
66 -41.0961 67 -39.9052 68 -40.7651 69 -77.9524 70 -77.2643
71 -75.9131 72 -76.2620 73 -94.2630
E-fermi : -0.2872 XC(G=0): -5.1568 alpha+bet : -5.3697
Fermi energy: -0.2872232018
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4546 1.00000
2 -22.5156 1.00000
3 -21.5865 1.00000
4 -20.8231 1.00000
5 -10.1958 1.00000
6 -9.9565 1.00000
7 -9.9081 1.00000
8 -9.5954 1.00000
9 -8.5528 1.00000
10 -8.0786 1.00000
11 -8.0724 1.00000
12 -8.0722 1.00000
13 -8.0694 1.00000
14 -8.0625 1.00000
15 -8.0622 1.00000
16 -7.7008 1.00000
17 -7.4243 1.00000
18 -7.3796 1.00000
19 -7.1655 1.00000
20 -7.1384 1.00000
21 -7.1341 1.00000
22 -7.0759 1.00000
23 -6.9961 1.00000
24 -6.9923 1.00000
25 -6.9917 1.00000
26 -6.9844 1.00000
27 -6.9804 1.00000
28 -6.9791 1.00000
29 -6.9778 1.00000
30 -6.9758 1.00000
31 -6.8261 1.00000
32 -6.5351 1.00000
33 -6.5301 1.00000
34 -6.5261 1.00000
35 -6.3885 1.00000
36 -6.2399 1.00000
37 -6.2329 1.00000
38 -6.2318 1.00000
39 -6.2283 1.00000
40 -6.2268 1.00000
41 -6.2257 1.00000
42 -6.2249 1.00000
43 -6.2209 1.00000
44 -6.2207 1.00000
45 -6.2189 1.00000
46 -6.2189 1.00000
47 -6.2172 1.00000
48 -6.2149 1.00000
49 -6.2146 1.00000
50 -6.2097 1.00000
51 -6.1862 1.00000
52 -6.1332 1.00000
53 -6.1297 1.00000
54 -6.1279 1.00000
55 -6.0853 1.00000
56 -6.0781 1.00000
57 -6.0676 1.00000
58 -6.0641 1.00000
59 -6.0610 1.00000
60 -6.0577 1.00000
61 -5.9435 1.00000
62 -5.8724 1.00000
63 -5.8692 1.00000
64 -5.8667 1.00000
65 -5.8617 1.00000
66 -5.8545 1.00000
67 -5.7960 1.00000
68 -5.7482 1.00000
69 -5.7439 1.00000
70 -5.7416 1.00000
71 -5.7390 1.00000
72 -5.7378 1.00000
73 -5.7055 1.00000
74 -5.4029 1.00000
75 -5.3934 1.00000
76 -5.3907 1.00000
77 -5.3894 1.00000
78 -5.3879 1.00000
79 -5.3858 1.00000
80 -5.3276 1.00000
81 -5.3041 1.00000
82 -5.2994 1.00000
83 -5.2467 1.00000
84 -5.2365 1.00000
85 -5.2335 1.00000
86 -5.2328 1.00000
87 -5.2317 1.00000
88 -5.2161 1.00000
89 -5.1985 1.00000
90 -5.1969 1.00000
91 -5.1940 1.00000
92 -5.1908 1.00000
93 -5.1856 1.00000
94 -5.1830 1.00000
95 -4.9417 1.00000
96 -4.8019 1.00000
97 -4.7891 1.00000
98 -4.7862 1.00000
99 -4.7811 1.00000
100 -4.7766 1.00000
101 -4.7567 1.00000
102 -4.7347 1.00000
103 -4.7336 1.00000
104 -4.7285 1.00000
105 -4.7264 1.00000
106 -4.7232 1.00000
107 -4.7220 1.00000
108 -4.7196 1.00000
109 -4.7159 1.00000
110 -4.7158 1.00000
111 -4.7119 1.00000
112 -4.7060 1.00000
113 -4.6759 1.00000
114 -4.5908 1.00000
115 -4.5849 1.00000
116 -4.5817 1.00000
117 -4.5782 1.00000
118 -4.5775 1.00000
119 -4.5222 1.00000
120 -4.4105 1.00000
121 -4.3084 1.00000
122 -4.2995 1.00000
123 -4.2967 1.00000
124 -4.2908 1.00000
125 -4.2878 1.00000
126 -4.2844 1.00000
127 -4.2818 1.00000
128 -4.2804 1.00000
129 -4.2337 1.00000
130 -4.1994 1.00000
131 -4.1943 1.00000
132 -4.1811 1.00000
133 -4.1482 1.00000
134 -4.1418 1.00000
135 -4.1315 1.00000
136 -4.1300 1.00000
137 -4.1256 1.00000
138 -4.1246 1.00000
139 -4.1006 1.00000
140 -3.9928 1.00000
141 -3.9837 1.00000
142 -3.9790 1.00000
143 -3.9759 1.00000
144 -3.9731 1.00000
145 -3.9670 1.00000
146 -3.9633 1.00000
147 -3.9612 1.00000
148 -3.9457 1.00000
149 -3.8554 1.00000
150 -3.8536 1.00000
151 -3.7577 1.00000
152 -3.7537 1.00000
153 -3.7497 1.00000
154 -3.7480 1.00000
155 -3.7435 1.00000
156 -3.7271 1.00000
157 -3.6709 1.00000
158 -3.6636 1.00000
159 -3.6601 1.00000
160 -3.5215 1.00000
161 -3.5037 1.00000
162 -3.5024 1.00000
163 -3.5001 1.00000
164 -3.4982 1.00000
165 -3.4895 1.00000
166 -3.4293 1.00000
167 -3.4260 1.00000
168 -3.4051 1.00000
169 -3.4042 1.00000
170 -3.3986 1.00000
171 -3.3920 1.00000
172 -3.3842 1.00000
173 -3.3831 1.00000
174 -3.3812 1.00000
175 -3.3378 1.00000
176 -3.3322 1.00000
177 -3.3213 1.00000
178 -3.3143 1.00000
179 -3.3098 1.00000
180 -3.3081 1.00000
181 -3.3055 1.00000
182 -3.3048 1.00000
183 -3.3028 1.00000
184 -3.3017 1.00000
185 -3.2988 1.00000
186 -3.2978 1.00000
187 -3.2948 1.00000
188 -3.2923 1.00000
189 -3.2913 1.00000
190 -3.2857 1.00000
191 -3.2837 1.00000
192 -3.2814 1.00000
193 -3.2794 1.00000
194 -3.2629 1.00000
195 -3.1705 1.00000
196 -3.1680 1.00000
197 -3.1600 1.00000
198 -3.1579 1.00000
199 -3.1545 1.00000
200 -3.1519 1.00000
201 -3.1088 1.00000
202 -3.1077 1.00000
203 -3.0995 1.00000
204 -3.0908 1.00000
205 -3.0850 1.00000
206 -3.0652 1.00000
207 -3.0491 1.00000
208 -3.0118 1.00000
209 -3.0075 1.00000
210 -3.0052 1.00000
211 -2.9840 1.00000
212 -2.9812 1.00000
213 -2.9778 1.00000
214 -2.9624 1.00000
215 -2.9485 1.00000
216 -2.9085 1.00000
217 -2.8896 1.00000
218 -2.6045 1.00000
219 -2.5996 1.00000
220 -2.5967 1.00000
221 -2.5963 1.00000
222 -2.5929 1.00000
223 -2.5869 1.00000
224 -2.5249 1.00000
225 -2.5233 1.00000
226 -2.5204 1.00000
227 -2.5188 1.00000
228 -2.5180 1.00000
229 -2.5146 1.00000
230 -2.4883 1.00000
231 -2.4848 1.00000
232 -2.4797 1.00000
233 -2.4167 1.00000
234 -2.4073 1.00000
235 -2.3823 1.00000
236 -2.3366 1.00000
237 -2.3318 1.00000
238 -2.3255 1.00000
239 -2.3241 1.00000
240 -2.3220 1.00000
241 -2.3106 1.00000
242 -2.2478 1.00000
243 -2.2309 1.00000
244 -2.2266 1.00000
245 -2.2230 1.00000
246 -2.2200 1.00000
247 -2.1277 1.00000
248 -1.9598 1.00000
249 -1.9526 1.00000
250 -1.9490 1.00000
251 -1.9299 1.00000
252 -1.9290 1.00000
253 -1.9271 1.00000
254 -1.8855 1.00000
255 -1.8722 1.00000
256 -1.8664 1.00000
257 -1.8561 1.00000
258 -1.8428 1.00000
259 -1.8392 1.00000
260 -1.8377 1.00000
261 -1.8362 1.00000
262 -1.8094 1.00000
263 -1.8062 1.00000
264 -1.8057 1.00000
265 -1.8028 1.00000
266 -1.8009 1.00000
267 -1.7974 1.00000
268 -1.7811 1.00000
269 -1.6558 1.00000
270 -1.6484 1.00000
271 -1.6472 1.00000
272 -1.6331 1.00000
273 -1.6176 1.00000
274 -1.6156 1.00000
275 -1.5776 1.00000
276 -1.5681 1.00000
277 -1.5619 1.00000
278 -1.5581 1.00000
279 -1.5431 1.00000
280 -1.5255 1.00000
281 -1.5133 1.00000
282 -1.5084 1.00000
283 -1.5036 1.00000
284 -1.4995 1.00000
285 -1.4967 1.00000
286 -1.4896 1.00000
287 -1.4818 1.00000
288 -1.3667 1.00000
289 -1.3659 1.00000
290 -1.3525 1.00000
291 -1.3499 1.00000
292 -1.3460 1.00000
293 -1.3442 1.00000
294 -1.3230 1.00000
295 -1.2514 1.00000
296 -1.2473 1.00000
297 -1.2353 1.00000
298 -1.0587 1.00000
299 -1.0535 1.00000
300 -1.0283 1.00000
301 -0.8584 1.00000
302 -0.8498 1.00000
303 -0.8285 1.00000
304 -0.8233 1.00000
305 -0.8206 1.00000
306 -0.8174 1.00000
307 -0.7727 1.00000
308 -0.7701 1.00000
309 -0.7417 1.00000
310 -0.6339 1.00000
311 -0.6277 1.00000
312 -0.6242 1.00000
313 -0.6181 1.00000
314 -0.6158 1.00000
315 -0.5505 1.00000
316 -0.5204 1.00000
317 -0.5109 1.00000
318 -0.4498 1.00002
319 -0.4262 1.00030
320 -0.4239 1.00038
321 -0.4165 1.00078
322 -0.3193 0.93809
323 -0.3096 0.83952
324 -0.2656 0.16868
325 -0.2625 0.13338
326 -0.2484 0.01633
327 -0.2467 0.00726
328 -0.2451 0.00008
329 -0.2433 -0.00750
330 -0.2427 -0.00966
331 -0.2396 -0.01959
332 -0.2368 -0.02597
333 -0.2363 -0.02686
334 -0.2345 -0.02996
335 -0.2154 -0.03038
336 -0.1974 -0.01457
337 -0.1946 -0.01251
338 -0.1921 -0.01080
339 -0.0457 -0.00000
340 -0.0400 -0.00000
341 -0.0291 -0.00000
342 -0.0220 -0.00000
343 -0.0187 -0.00000
344 -0.0148 -0.00000
345 -0.0117 -0.00000
346 -0.0111 -0.00000
347 0.0057 -0.00000
348 0.0072 -0.00000
349 0.0113 -0.00000
350 0.0149 -0.00000
351 0.0172 -0.00000
352 0.0201 -0.00000
353 0.1518 -0.00000
354 0.2777 -0.00000
355 0.2812 -0.00000
356 0.2882 -0.00000
357 0.3073 -0.00000
358 0.3083 -0.00000
359 0.3156 -0.00000
360 0.4158 -0.00000
361 0.6514 -0.00000
362 0.6555 -0.00000
363 0.7075 -0.00000
364 1.7664 0.00000
365 1.7680 0.00000
366 1.7700 0.00000
367 1.7721 0.00000
368 1.7734 0.00000
369 1.7739 0.00000
370 1.9817 0.00000
371 2.0487 0.00000
372 2.0767 0.00000
373 2.0859 0.00000
374 2.1005 0.00000
375 2.1049 0.00000
376 2.1119 0.00000
377 2.1195 0.00000
378 2.2278 0.00000
379 2.2882 0.00000
380 2.2897 0.00000
381 2.2982 0.00000
382 2.3061 0.00000
383 2.3119 0.00000
384 2.3350 0.00000
385 2.3985 0.00000
386 2.4396 0.00000
387 2.4523 0.00000
388 2.4835 0.00000
389 2.7825 0.00000
390 2.7888 0.00000
391 2.7953 0.00000
392 3.3899 0.00000
393 3.4142 0.00000
394 3.4183 0.00000
395 3.4258 0.00000
396 3.4421 0.00000
397 3.5257 0.00000
398 4.1231 0.00000
399 4.2123 0.00000
400 4.2938 0.00000
401 4.3931 0.00000
402 4.4173 0.00000
403 4.4865 0.00000
404 4.6901 0.00000
405 5.1792 0.00000
406 5.2335 0.00000
407 5.2399 0.00000
408 5.2537 0.00000
409 5.2881 0.00000
410 5.2961 0.00000
411 5.3257 0.00000
412 5.3824 0.00000
413 5.5009 0.00000
414 5.5853 0.00000
415 5.6604 0.00000
416 5.7109 0.00000
417 5.7772 0.00000
418 5.8073 0.00000
419 5.8282 0.00000
420 5.9510 0.00000
421 5.9708 0.00000
422 6.0485 0.00000
423 6.1008 0.00000
424 6.2336 0.00000
425 6.2819 0.00000
426 6.3154 0.00000
427 6.3531 0.00000
428 6.3831 0.00000
429 6.4304 0.00000
430 6.5782 0.00000
431 6.6948 0.00000
432 6.8040 0.00000
433 6.8164 0.00000
434 6.8649 0.00000
435 6.8834 0.00000
436 6.9723 0.00000
437 7.0383 0.00000
438 7.0843 0.00000
439 7.0968 0.00000
440 7.1063 0.00000
441 7.1510 0.00000
442 7.1915 0.00000
443 7.2631 0.00000
444 7.2990 0.00000
445 7.3254 0.00000
446 7.3732 0.00000
447 7.4395 0.00000
448 7.4973 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.4545 1.00000
2 -22.5155 1.00000
3 -21.5863 1.00000
4 -20.8230 1.00000
5 -10.1954 1.00000
6 -9.9562 1.00000
7 -9.6655 1.00000
8 -9.5947 1.00000
9 -8.9854 1.00000
10 -8.3780 1.00000
11 -8.3741 1.00000
12 -8.3131 1.00000
13 -7.7322 1.00000
14 -7.6426 1.00000
15 -7.4866 1.00000
16 -7.4832 1.00000
17 -7.3553 1.00000
18 -7.1883 1.00000
19 -7.1733 1.00000
20 -7.1526 1.00000
21 -7.1446 1.00000
22 -7.1417 1.00000
23 -6.9905 1.00000
24 -6.9674 1.00000
25 -6.9173 1.00000
26 -6.8930 1.00000
27 -6.8091 1.00000
28 -6.8052 1.00000
29 -6.7670 1.00000
30 -6.7438 1.00000
31 -6.7378 1.00000
32 -6.6424 1.00000
33 -6.6335 1.00000
34 -6.5993 1.00000
35 -6.5277 1.00000
36 -6.5244 1.00000
37 -6.5108 1.00000
38 -6.4249 1.00000
39 -6.4097 1.00000
40 -6.4064 1.00000
41 -6.3895 1.00000
42 -6.3816 1.00000
43 -6.3691 1.00000
44 -6.2765 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) -37.66005
E6 (eV) : -19.8982
E8 (eV) : -17.7619
% E8 : 47.16
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 385426.67000384659.02236************ -216.73382 333.21420 149.13236
Hartree395582.35602394984.49988************ -80.85797 220.19477 185.08362
E(xc) -2991.69198 -2992.43764 -3011.18251 -0.51635 0.39374 -0.19854
Local ************************798961.56390 268.49968 -545.27200 -345.27241
n-local 310.84222 310.27210 247.29837 -0.91899 1.00337 -1.12062
augment 3336.28618 3337.50887 3449.63501 1.32600 -0.87980 0.61219
Kinetic 9858.16754 9865.19298 10173.07125 27.84278 -7.39048 11.78666
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.62989 -39.56642 -26.56712 -0.00038 -0.01936 -0.03426
-------------------------------------------------------------------------------------
Total -62.12276 -61.32969 6.54352 -1.35904 1.24443 -0.01101
in kB -32.18313 -31.77227 3.38992 -0.70406 0.64469 -0.00570
external pressure = -20.19 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449980 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410040 0.000000000 0.000000000 0.034420552
length of vectors
11.086899980 11.086899982 29.052410040 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.822E+00 0.139E+00 0.287E+04 -.823E+00 -.134E+00 -.287E+04 -.264E-02 -.308E-02 -.106E+01 0.836E-04 0.249E-03 0.738E-03
0.481E+00 -.384E+00 0.105E+04 -.483E+00 0.365E+00 -.105E+04 0.152E-03 -.211E-03 -.300E+00 -.621E-03 0.105E-03 0.305E-02
-.160E+01 -.458E+00 0.105E+04 0.162E+01 0.462E+00 -.105E+04 -.118E-01 -.977E-03 -.282E+00 -.225E-03 0.674E-03 0.270E-02
-.183E+01 -.139E+01 0.105E+04 0.183E+01 0.139E+01 -.105E+04 0.765E-02 -.144E-01 -.259E+00 -.889E-04 0.290E-03 0.285E-02
0.284E+01 -.822E-01 0.105E+04 -.283E+01 0.691E-01 -.105E+04 0.267E-01 -.166E-01 -.194E+00 -.288E-03 0.358E-03 0.331E-02
0.689E-01 0.204E+01 0.105E+04 -.989E-01 -.202E+01 -.105E+04 0.192E-01 -.226E-01 -.294E+00 -.563E-03 -.998E-03 0.307E-02
0.293E+01 0.246E+01 0.105E+04 -.293E+01 -.243E+01 -.105E+04 -.749E-02 0.303E-02 -.210E+00 -.335E-03 -.507E-03 0.336E-02
0.227E+00 -.182E+00 0.105E+04 -.211E+00 0.218E+00 -.105E+04 -.238E-02 -.347E-01 -.288E+00 0.653E-04 -.846E-03 0.324E-02
-.656E+00 0.154E+00 0.105E+04 0.734E+00 -.103E+00 -.105E+04 -.184E-01 -.228E-01 -.297E+00 -.423E-04 -.285E-03 0.321E-02
-.276E+01 -.777E+00 0.106E+04 0.275E+01 0.802E+00 -.106E+04 0.150E-01 -.190E-01 -.301E+00 0.436E-03 0.106E-02 0.233E-02
-.668E+00 -.330E+01 0.106E+04 0.672E+00 0.328E+01 -.106E+04 0.511E-02 0.139E-01 -.318E+00 0.452E-03 0.463E-03 0.292E-02
0.149E+01 -.864E+00 0.106E+04 -.151E+01 0.852E+00 -.106E+04 -.905E-02 -.114E-01 -.210E+00 0.756E-04 0.740E-03 0.298E-02
0.188E+01 -.107E+01 0.105E+04 -.189E+01 0.101E+01 -.105E+04 0.680E-02 0.261E-02 -.297E+00 0.258E-03 0.244E-03 0.313E-02
-.277E+01 0.192E+01 0.106E+04 0.276E+01 -.191E+01 -.106E+04 0.219E-01 -.297E-01 -.329E+00 0.453E-03 0.748E-04 0.239E-02
-.328E+00 0.150E+01 0.105E+04 0.322E+00 -.148E+01 -.105E+04 0.154E-01 -.144E-01 -.299E+00 0.223E-04 -.639E-03 0.272E-02
0.308E+00 0.273E+01 0.106E+04 -.376E+00 -.270E+01 -.106E+04 0.249E-01 -.165E-01 -.302E+00 -.766E-04 -.181E-03 0.259E-02
-.101E+00 -.115E+01 0.105E+04 0.115E+00 0.116E+01 -.105E+04 -.112E-01 -.713E-02 -.301E+00 0.475E-03 -.548E-03 0.297E-02
0.166E+01 0.123E+02 -.758E+03 -.189E+01 -.122E+02 0.758E+03 0.227E+00 -.114E+00 0.116E+00 -.645E-03 -.110E-03 0.286E-02
0.111E+02 -.121E+02 -.772E+03 -.111E+02 0.119E+02 0.772E+03 0.231E-02 0.174E+00 0.192E+00 -.135E-03 0.453E-03 0.265E-02
0.155E+02 0.800E+01 -.787E+03 -.152E+02 -.783E+01 0.787E+03 -.271E+00 -.164E+00 0.499E-01 -.180E-03 -.278E-03 0.288E-02
0.610E+01 -.498E+01 -.779E+03 -.607E+01 0.498E+01 0.779E+03 -.232E-01 -.137E-02 0.429E+00 -.142E-03 0.361E-03 0.261E-02
-.223E+01 0.138E+02 -.775E+03 0.228E+01 -.138E+02 0.774E+03 -.479E-01 -.290E-01 0.518E+00 -.529E-03 -.914E-03 0.299E-02
-.652E+00 -.119E+00 -.787E+03 0.671E+00 0.120E+00 0.787E+03 -.127E-01 0.477E-02 0.455E+00 -.497E-03 0.114E-04 0.259E-02
0.408E+01 0.113E+02 -.777E+03 -.408E+01 -.113E+02 0.777E+03 -.339E-02 -.226E-02 0.427E+00 -.411E-03 -.801E-03 0.291E-02
0.480E+01 -.491E+01 -.780E+03 -.476E+01 0.490E+01 0.780E+03 -.458E-01 0.749E-02 0.518E+00 -.482E-04 -.215E-03 0.282E-02
-.106E+02 -.707E+01 -.778E+03 0.106E+02 0.707E+01 0.777E+03 0.757E-02 -.385E-03 0.446E+00 0.248E-03 0.999E-03 0.247E-02
-.130E+02 0.852E+01 -.755E+03 0.130E+02 -.859E+01 0.754E+03 0.269E-02 0.658E-01 0.523E+00 0.276E-03 0.192E-03 0.285E-02
-.653E+01 -.123E+02 -.749E+03 0.652E+01 0.123E+02 0.749E+03 0.181E-01 -.117E-01 0.399E+00 0.283E-04 0.108E-02 0.253E-02
-.322E+01 0.372E+01 -.777E+03 0.325E+01 -.375E+01 0.777E+03 -.326E-01 0.327E-01 0.521E+00 0.544E-03 0.175E-04 0.285E-02
-.517E+01 -.804E+01 -.783E+03 0.516E+01 0.802E+01 0.782E+03 -.541E-02 0.192E-01 0.447E+00 0.177E-03 0.320E-03 0.259E-02
0.201E+01 0.158E+01 -.782E+03 -.205E+01 -.154E+01 0.782E+03 0.370E-01 -.347E-01 0.512E+00 0.356E-03 -.574E-03 0.292E-02
0.961E+00 -.131E+02 -.772E+03 -.103E+01 0.131E+02 0.772E+03 0.635E-01 -.150E-01 0.537E+00 0.370E-03 0.153E-03 0.273E-02
-.392E+01 0.410E+01 -.790E+03 0.391E+01 -.411E+01 0.790E+03 0.125E-01 0.883E-02 0.371E+00 0.587E-03 -.707E-03 0.301E-02
-.380E+02 0.207E+02 -.243E+04 0.385E+02 -.208E+02 0.243E+04 -.516E+00 0.669E-01 0.899E+00 0.287E-04 0.170E-03 0.124E-02
0.454E+01 0.781E+02 -.256E+04 -.435E+01 -.784E+02 0.256E+04 -.199E+00 0.350E+00 0.980E+00 -.438E-03 -.739E-03 0.106E-02
0.583E+02 0.197E+02 -.244E+04 -.585E+02 -.198E+02 0.244E+04 0.106E+00 0.123E+00 0.200E+01 -.380E-03 -.135E-03 0.855E-03
-.314E+02 0.526E+02 -.260E+04 0.314E+02 -.527E+02 0.260E+04 -.842E-03 0.165E-01 0.691E+00 0.163E-03 -.553E-03 0.131E-02
0.105E+02 -.820E+02 -.253E+04 -.103E+02 0.824E+02 0.253E+04 -.188E+00 -.404E+00 0.814E+00 0.558E-04 0.740E-03 0.791E-03
0.489E+01 -.212E+02 -.263E+04 -.490E+01 0.212E+02 0.263E+04 0.149E-01 0.864E-02 0.926E+00 0.257E-03 -.592E-04 0.861E-03
0.424E+02 -.476E+02 -.259E+04 -.426E+02 0.478E+02 0.259E+04 0.141E+00 -.250E+00 0.735E+00 -.849E-04 0.312E-03 0.801E-03
0.151E+01 0.116E+02 -.263E+04 -.151E+01 -.117E+02 0.263E+04 -.535E-02 0.238E-01 0.945E+00 -.304E-03 -.136E-03 0.841E-03
0.321E+02 0.408E+02 -.260E+04 -.323E+02 -.412E+02 0.260E+04 0.198E+00 0.369E+00 0.120E+01 -.621E-04 -.565E-03 0.744E-03
0.359E+02 0.676E+01 -.260E+04 -.363E+02 -.675E+01 0.260E+04 0.387E+00 -.160E-01 0.107E+01 0.332E-05 -.117E-03 0.916E-03
-.622E+01 0.165E+02 -.263E+04 0.621E+01 -.165E+02 0.263E+04 0.654E-02 -.302E-02 0.973E+00 0.341E-03 -.424E-03 0.945E-03
-.526E+02 0.998E+01 -.258E+04 0.527E+02 -.997E+01 0.258E+04 -.518E-01 -.101E-01 0.820E+00 0.363E-03 0.183E-03 0.120E-02
-.555E+01 0.266E+01 -.263E+04 0.554E+01 -.273E+01 0.263E+04 -.105E-02 0.657E-01 0.985E+00 -.164E-03 -.229E-05 0.562E-03
-.437E+02 -.559E+02 -.257E+04 0.437E+02 0.559E+02 0.257E+04 0.270E-02 0.366E-01 0.550E+00 0.184E-03 0.805E-03 0.780E-03
-.768E+00 -.312E+02 -.262E+04 0.798E+00 0.312E+02 0.262E+04 -.293E-01 0.282E-01 0.954E+00 0.212E-03 0.684E-04 0.602E-03
-.105E+02 -.207E+02 -.262E+04 0.105E+02 0.207E+02 0.262E+04 0.360E-01 -.123E-03 0.978E+00 -.155E-03 0.469E-03 0.687E-03
-.461E+02 0.909E+02 -.271E+03 0.500E+02 -.982E+02 0.269E+03 -.383E+01 0.716E+01 0.157E+01 0.901E-06 -.365E-05 -.618E-04
-.462E+02 -.654E+02 -.248E+03 0.499E+02 0.711E+02 0.243E+03 -.364E+01 -.560E+01 0.438E+01 0.987E-06 0.123E-04 -.506E-04
-.349E+02 0.891E+00 -.314E+03 0.412E+02 -.559E+00 0.316E+03 -.671E+01 -.364E+00 -.182E+01 -.882E-05 -.198E-05 -.640E-04
0.549E+02 -.777E+02 -.326E+03 -.588E+02 0.850E+02 0.328E+03 0.374E+01 -.722E+01 -.167E+01 -.641E-05 -.827E-05 -.688E-04
0.642E+01 0.301E+02 -.168E+04 -.362E+02 -.235E+02 0.170E+04 0.293E+02 -.653E+01 -.254E+02 -.122E-04 0.313E-04 -.526E-03
0.139E+03 0.634E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.167E+02 0.373E+02 0.521E+01 -.111E-03 -.685E-04 -.422E-03
-.330E+03 0.368E+02 -.144E+04 0.381E+03 -.407E+02 0.143E+04 -.496E+02 0.447E+01 0.782E+01 0.142E-04 -.250E-04 -.569E-03
0.146E+03 -.248E+03 -.143E+04 -.171E+03 0.293E+03 0.145E+04 0.247E+02 -.417E+02 -.201E+02 -.530E-04 0.306E-04 -.504E-03
0.930E+02 0.173E+03 -.145E+04 -.983E+02 -.182E+03 0.145E+04 0.526E+01 0.577E+01 -.253E+01 0.221E-04 0.544E-04 -.463E-03
-----------------------------------------------------------------------------------------------
-.158E+02 0.656E+01 0.331E+02 0.199E-12 -.313E-12 0.127E-10 0.158E+02 -.656E+01 -.333E+02 -.136E-03 0.300E-04 0.116E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08553 6.40087 29.04541 -0.006171 0.006008 -0.139163
9.69994 8.80076 29.04530 -0.001315 -0.003133 -0.141836
8.31434 6.40088 29.04534 0.004330 0.006618 -0.138048
6.92816 8.80117 29.04396 -0.002145 0.003661 -0.165729
12.47139 4.00007 29.04614 -0.005897 -0.001735 -0.129173
11.08510 1.59969 29.04421 -0.014085 -0.002373 -0.163440
9.69993 4.00005 29.04415 -0.001318 -0.002117 -0.163251
2.77035 1.59989 29.04604 -0.006382 0.001599 -0.133491
15.24327 8.80181 29.04430 -0.002231 0.015347 -0.158402
13.85732 6.40109 29.04583 -0.004096 0.009424 -0.129711
12.47170 8.80113 29.04430 0.000629 0.004248 -0.159983
5.54241 6.40106 29.04563 0.000568 0.009264 -0.130500
8.31474 1.59955 29.04419 0.011413 -0.003698 -0.163187
6.92858 4.00014 29.04567 0.005828 0.000540 -0.132218
5.54262 1.59957 29.04595 0.003850 -0.003361 -0.131129
4.15635 4.00023 29.04528 -0.003477 0.002059 -0.143562
12.47151 7.19967 2.26924 -0.002391 -0.018380 0.100091
11.08645 4.80049 2.26895 0.011646 0.003075 0.095172
9.70009 7.20031 2.27094 0.002874 -0.007181 0.134746
2.77238 4.79868 2.27401 0.030663 -0.029268 0.186232
11.08514 9.60075 2.26911 -0.011213 -0.005383 0.096375
4.15577 2.40154 2.27338 -0.013370 0.028203 0.173077
8.31490 9.60112 2.26857 0.013692 0.000023 0.087188
1.38819 2.40150 2.27177 0.059610 0.027600 0.140452
8.31442 4.80070 2.26827 0.004494 0.006838 0.087330
6.92877 7.20064 2.26854 0.009737 -0.003410 0.094287
5.54051 4.79911 2.27190 -0.032948 -0.022519 0.153339
4.15644 7.19793 2.26977 -0.001100 -0.052515 0.114865
9.70089 2.39896 2.26884 0.015920 -0.017316 0.093345
13.85808 9.60147 2.26876 0.009886 0.005811 0.092087
6.92586 2.40067 2.26971 -0.042804 0.015089 0.109863
11.08599 0.00017 2.26813 0.002707 0.009142 0.081694
5.53251 3.19765 4.53747 0.002133 0.003717 0.030618
4.15875 5.58855 4.54328 0.003008 0.001036 0.039201
2.78390 3.20164 4.55310 -0.003377 -0.001869 0.032804
12.47216 5.59627 4.52595 0.000558 -0.001735 0.039455
6.93426 0.79616 4.51905 0.000588 0.004092 0.034408
11.09038 7.99585 4.52306 0.005060 0.005578 0.029112
4.15779 0.79069 4.52361 -0.000195 0.003964 0.039596
13.86279 7.99692 4.51787 0.001498 0.001450 0.033634
9.70159 5.59248 4.52626 -0.001046 -0.007185 0.030703
8.32061 3.18873 4.51250 -0.002130 -0.002368 0.027783
6.93285 5.59981 4.51897 -0.001276 -0.002684 0.032547
11.09080 3.19263 4.51905 -0.001625 -0.002286 0.037795
8.31445 7.99573 4.52427 -0.006805 0.003663 0.030485
1.38477 0.79708 4.51835 -0.001390 0.002274 0.033029
5.54079 7.99985 4.51533 -0.001893 0.000431 0.033824
9.70260 0.79433 4.52910 0.002043 0.003595 0.026673
6.95582 3.98585 6.77982 -0.012229 0.006842 0.016761
5.55493 1.56558 6.81452 -0.004974 0.009401 0.007157
4.15792 3.98147 6.88361 -0.002808 0.001698 -0.082707
8.32156 1.58485 6.83432 0.000790 -0.000250 -0.002090
5.55769 6.40824 6.81167 -0.007423 -0.016438 0.013638
15.24719 8.79120 6.82700 0.002134 0.005676 -0.009277
13.85001 6.40465 6.82036 0.005777 -0.008500 -0.001339
12.47737 8.78760 6.82442 -0.003087 0.000891 -0.010580
2.76513 1.56657 6.81771 0.005570 0.011337 0.005717
12.45359 3.99048 6.82124 0.009714 -0.001332 -0.001076
11.08776 1.58707 6.82711 -0.005692 -0.002491 -0.004162
9.70681 3.98786 6.82926 0.000181 0.003323 -0.006134
9.70385 8.78224 6.82565 -0.004646 0.000083 -0.009580
8.32185 6.39037 6.83816 -0.002760 -0.001983 0.008908
6.93174 8.78796 6.82348 0.000936 -0.002118 -0.011353
11.08561 6.39055 6.82812 -0.002797 -0.001019 -0.010118
7.23830 3.38922 9.59309 0.140971 -0.142737 -0.078661
7.23466 4.90371 9.23754 0.125074 0.131603 -0.308697
5.18564 4.14690 9.38532 -0.355717 -0.030012 -0.167086
3.79564 4.92288 9.32017 -0.071611 0.058056 0.034430
6.77341 4.22842 9.78800 -0.472127 0.069269 -1.219646
4.21126 4.06183 9.11987 0.143683 -0.042498 0.106294
8.47659 4.47081 11.74577 1.481057 0.494024 0.059129
6.45681 5.69565 12.47374 -0.989438 2.957493 0.692056
7.06564 4.53882 11.96747 -0.012633 -3.494150 0.929426
-----------------------------------------------------------------------------------
total drift: 0.000434 0.000294 0.000202
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.1040988697 eV
energy without entropy= -455.1061575962 energy(sigma->0) = -455.10478511
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.216 7.203 7.795
2 0.376 0.216 7.203 7.796
3 0.376 0.216 7.203 7.795
4 0.376 0.216 7.204 7.796
5 0.376 0.216 7.203 7.795
6 0.376 0.216 7.205 7.797
7 0.376 0.216 7.204 7.796
8 0.376 0.216 7.203 7.795
9 0.376 0.216 7.205 7.797
10 0.376 0.216 7.204 7.795
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.203 7.795
13 0.376 0.216 7.205 7.797
14 0.376 0.216 7.203 7.795
15 0.376 0.216 7.204 7.795
16 0.377 0.215 7.204 7.796
17 0.367 0.276 7.198 7.840
18 0.366 0.275 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.274 7.198 7.838
21 0.367 0.276 7.198 7.841
22 0.366 0.275 7.198 7.839
23 0.367 0.276 7.199 7.841
24 0.366 0.274 7.202 7.842
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.198 7.841
27 0.366 0.275 7.198 7.839
28 0.366 0.275 7.201 7.842
29 0.367 0.276 7.196 7.840
30 0.367 0.276 7.197 7.839
31 0.366 0.275 7.202 7.843
32 0.367 0.276 7.197 7.840
33 0.366 0.274 7.197 7.837
34 0.365 0.273 7.197 7.835
35 0.366 0.274 7.194 7.833
36 0.365 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 7.198 7.839
43 0.366 0.274 7.199 7.839
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.837
47 0.366 0.274 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.378 0.224 7.215 7.817
50 0.375 0.214 7.210 7.799
51 0.354 0.239 7.168 7.760
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.801
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.795
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.204 7.797
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.154 0.619 0.353 2.125
66 1.145 0.628 0.347 2.120
67 1.126 0.707 0.328 2.161
68 1.170 0.625 0.350 2.145
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.629 0.000 0.783
72 0.154 0.631 0.000 0.785
73 0.521 0.706 0.131 1.358
--------------------------------------------------
tot 29.44 21.53 462.36 513.33
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): 6211.606
User time (sec): 4976.896
System time (sec): 1234.710
Elapsed time (sec): 6215.857
Maximum memory used (kb): 221068.
Average memory used (kb): N/A
Minor page faults: 158535
Major page faults: 0
Voluntary context switches: 3548