iterations/neb3_max1_image03_iter11_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.03 03:45:24
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- 5 2.77 3 2.77 7 2.77 10 2.77 11 2.77 2 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 8 2.77 4 2.77 15 2.77 1 2.77 11 2.77 3 2.77 21 2.78 23 2.78
19 2.78
3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 4 2.77 1 2.77 2 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78
32 2.78
5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 1 2.77 13 2.77 6 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 6 2.77 16 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 4 2.77 11 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.78 17 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 1 2.77 2 2.77 9 2.77 21 2.78 30 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 10 2.77 8 2.77 5 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.78 10 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.78 7 2.78 5 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78
16 2.78 5 2.78 10 2.78 35 2.78
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 2 2.78 4 2.78 8 2.78
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77
33 2.77 16 2.78 12 2.78 14 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
12 2.78 10 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 24 2.77 25 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 33 2.78 14 2.78 13 2.78
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.78 6 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.78 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 27 2.77 43 2.77 20 2.78 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.334 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.81
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.79 50 2.80 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.084 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.80 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.18
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64
67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.18 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.441 0.338- 65 0.98 66 0.98
70 0.170 0.422 0.314- 68 0.98 67 1.00
71 0.532 0.466 0.404-
72 0.283 0.596 0.431-
73 0.397 0.473 0.411-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666714570 0.666705380 0.999878990
0.416713260 0.916705950 0.999879920
0.416717600 0.666701150 0.999883940
0.166720600 0.916699190 0.999876270
0.916693320 0.416691870 0.999861280
0.916685330 0.166668230 0.999862910
0.666707740 0.416709160 0.999872740
0.166708460 0.166680770 0.999864100
0.916695920 0.916748550 0.999871490
0.916694450 0.666745620 0.999866960
0.666714810 0.916705760 0.999869730
0.166708380 0.666731310 0.999876770
0.666761570 0.166680720 0.999867590
0.416747250 0.416696850 0.999875220
0.416755020 0.166684560 0.999866890
0.166722130 0.416707080 0.999854030
0.750044560 0.749992490 0.078033580
0.750040450 0.500067050 0.078031070
0.500051250 0.750018660 0.078055570
0.000171100 0.499944840 0.078089290
0.500020760 0.000023780 0.078029530
0.249954710 0.250142300 0.078077180
0.250074070 0.000026970 0.078026940
0.000125300 0.250100380 0.078056530
0.500031260 0.500079820 0.078032200
0.250082570 0.750020270 0.078031180
0.249974450 0.499965020 0.078080940
0.000110670 0.749893210 0.078052510
0.750103340 0.249955810 0.078028640
0.750069500 0.000061690 0.078033490
0.499933510 0.250073780 0.078047290
0.999999850 0.000057970 0.078031780
0.332628350 0.333114940 0.156056060
0.084241970 0.582021890 0.156261980
0.084494820 0.333503060 0.156521920
0.833668260 0.582923960 0.155637460
0.584138280 0.082959230 0.155424050
0.584050980 0.832810780 0.155569220
0.333981640 0.082417980 0.155550570
0.834080940 0.832908990 0.155399390
0.583926280 0.582563940 0.155690100
0.584570730 0.332176910 0.155222160
0.333835110 0.583255210 0.155446520
0.834223110 0.332581030 0.155411560
0.333724120 0.832789520 0.155620910
0.083520260 0.083062160 0.155395240
0.083325550 0.833204480 0.155328720
0.833907170 0.082769370 0.155792500
0.420022740 0.415185640 0.233488300
0.419756860 0.163004520 0.234491620
0.167961990 0.414656820 0.236896420
0.668243300 0.165067410 0.235198180
0.167759440 0.667462680 0.234449220
0.917615790 0.915596050 0.234968840
0.915864740 0.667064710 0.234726730
0.667988530 0.915240330 0.234868330
0.167998160 0.163128420 0.234570990
0.915607740 0.415653310 0.234718080
0.917611810 0.165333870 0.234946300
0.668063410 0.415354580 0.235028390
0.418104290 0.914691220 0.234908990
0.417991620 0.665629720 0.235325970
0.167733760 0.915298570 0.234849690
0.667267140 0.665613440 0.234997670
0.474650200 0.351991360 0.331057690
0.395734700 0.509713670 0.318278510
0.251514060 0.430944680 0.323325010
0.086143160 0.510134280 0.320859130
0.390063940 0.440522210 0.337735080
0.169741230 0.421537610 0.313824090
0.532179450 0.465745820 0.403637970
0.282581390 0.596082280 0.431101210
0.397399420 0.472916600 0.410534050
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 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)
0.66671457 0.66670538 0.99987899
0.41671326 0.91670595 0.99987992
0.41671760 0.66670115 0.99988394
0.16672060 0.91669919 0.99987627
0.91669332 0.41669187 0.99986128
0.91668533 0.16666823 0.99986291
0.66670774 0.41670916 0.99987274
0.16670846 0.16668077 0.99986410
0.91669592 0.91674855 0.99987149
0.91669445 0.66674562 0.99986696
0.66671481 0.91670576 0.99986973
0.16670838 0.66673131 0.99987677
0.66676157 0.16668072 0.99986759
0.41674725 0.41669685 0.99987522
0.41675502 0.16668456 0.99986689
0.16672213 0.41670708 0.99985403
0.75004456 0.74999249 0.07803358
0.75004045 0.50006705 0.07803107
0.50005125 0.75001866 0.07805557
0.00017110 0.49994484 0.07808929
0.50002076 0.00002378 0.07802953
0.24995471 0.25014230 0.07807718
0.25007407 0.00002697 0.07802694
0.00012530 0.25010038 0.07805653
0.50003126 0.50007982 0.07803220
0.25008257 0.75002027 0.07803118
0.24997445 0.49996502 0.07808094
0.00011067 0.74989321 0.07805251
0.75010334 0.24995581 0.07802864
0.75006950 0.00006169 0.07803349
0.49993351 0.25007378 0.07804729
0.99999985 0.00005797 0.07803178
0.33262835 0.33311494 0.15605606
0.08424197 0.58202189 0.15626198
0.08449482 0.33350306 0.15652192
0.83366826 0.58292396 0.15563746
0.58413828 0.08295923 0.15542405
0.58405098 0.83281078 0.15556922
0.33398164 0.08241798 0.15555057
0.83408094 0.83290899 0.15539939
0.58392628 0.58256394 0.15569010
0.58457073 0.33217691 0.15522216
0.33383511 0.58325521 0.15544652
0.83422311 0.33258103 0.15541156
0.33372412 0.83278952 0.15562091
0.08352026 0.08306216 0.15539524
0.08332555 0.83320448 0.15532872
0.83390717 0.08276937 0.15579250
0.42002274 0.41518564 0.23348830
0.41975686 0.16300452 0.23449162
0.16796199 0.41465682 0.23689642
0.66824330 0.16506741 0.23519818
0.16775944 0.66746268 0.23444922
0.91761579 0.91559605 0.23496884
0.91586474 0.66706471 0.23472673
0.66798853 0.91524033 0.23486833
0.16799816 0.16312842 0.23457099
0.91560774 0.41565331 0.23471808
0.91761181 0.16533387 0.23494630
0.66806341 0.41535458 0.23502839
0.41810429 0.91469122 0.23490899
0.41799162 0.66562972 0.23532597
0.16773376 0.91529857 0.23484969
0.66726714 0.66561344 0.23499767
0.47465020 0.35199136 0.33105769
0.39573470 0.50971367 0.31827851
0.25151406 0.43094468 0.32332501
0.08614316 0.51013428 0.32085913
0.39006394 0.44052221 0.33773508
0.16974123 0.42153761 0.31382409
0.53217945 0.46574582 0.40363797
0.28258139 0.59608228 0.43110121
0.39739942 0.47291660 0.41053405
position of ions in cartesian coordinates (Angst):
11.08764570 6.40139641 29.04889438
9.70177184 8.80178614 29.04892140
8.31593085 6.40135579 29.04903819
6.93009074 8.80172124 29.04881536
12.47319771 4.00088243 29.04837986
11.08711558 1.60027119 29.04842722
9.70172843 4.00104844 29.04871280
2.77226654 1.60039159 29.04846179
15.24526574 8.80219517 29.04867648
13.85937070 6.40178277 29.04854488
12.47351297 8.80178432 29.04862535
5.54427082 6.40164538 29.04882988
8.31630508 1.60039111 29.04856318
6.93037323 4.00093024 29.04878485
5.54452875 1.60042798 29.04854284
4.15842644 4.00102847 29.04816923
12.47321489 7.20108068 2.26706356
11.08772015 4.80141231 2.26699064
9.70170914 7.20133195 2.26770242
2.77331619 4.80023890 2.26868207
5.54381198 0.00022832 2.26694590
4.15787420 2.40175056 2.26833025
2.77269571 0.00025895 2.26687065
1.38780814 2.40134806 2.26773031
8.31596405 4.80153492 2.26702347
6.93034031 7.20134741 2.26699383
5.54297282 4.80043266 2.26843948
4.15822250 7.20012744 2.26761352
9.70193825 2.39995997 2.26692004
8.31628751 0.00059232 2.26706095
6.92898432 2.40109266 2.26746187
11.08721968 0.00055660 2.26701127
5.53442326 3.19841544 4.53380464
4.16039154 5.58830474 4.53978711
2.78554316 3.20214199 4.54733900
12.47420645 5.59696600 4.52164330
6.93616303 0.79653612 4.51544323
11.09195972 7.99626356 4.51966076
4.15970099 0.79133929 4.51911894
13.86456131 7.99720653 4.51472679
9.70334634 5.59350925 4.52317262
8.32248331 3.18940891 4.50957783
6.93444257 5.60014651 4.51609603
11.09259450 3.19328908 4.51508036
8.31649301 7.99605943 4.52116248
1.38643170 0.79752441 4.51460623
5.54264941 8.00004368 4.51267366
9.70427326 0.79471317 4.52614759
6.95831095 3.98642031 6.78339782
5.55740973 1.56509394 6.81254669
4.16080713 3.98134282 6.88241192
8.32378957 1.58490085 6.83307396
5.55997813 6.40866765 6.81131487
15.24907542 8.79112940 6.82641108
13.85194064 6.40484653 6.81937720
12.47951103 8.78771394 6.82349102
2.76687304 1.56628357 6.81485258
12.45540478 3.99091066 6.81912590
11.08999041 1.58745928 6.82575624
9.70924956 3.98804239 6.82814115
9.70602549 8.78244164 6.82467229
8.32411636 6.39106842 6.83678657
6.93355928 8.78827313 6.82294948
11.08771887 6.39091211 6.82724866
7.21364580 3.37965808 9.61802375
7.21304329 4.89403469 9.24675777
5.17743152 4.13773131 9.39337076
3.78296447 4.89807319 9.32173100
6.76661274 4.22969032 9.81201802
4.21867671 4.04740898 9.11734613
8.48205900 4.47187575 11.72665580
6.43730393 5.72330610 12.52452911
7.02751715 4.54072626 11.92700354
--------------------------------------------------------------------------------------------------------
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 4765 (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) : 0.4221292E+04 (-0.2538606E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.601557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003520 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866134
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -400463.58899024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30007867
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00092406
eigenvalues EBANDS = 2458.57507868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.29172892 eV
energy without entropy = 4221.29080486 energy(sigma->0) = 4221.29142090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4325868E+04 (-0.3930913E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.601557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003520 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866134
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -400463.58899024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30007867
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00169263
eigenvalues EBANDS = -1867.29014310
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.57610955 eV
energy without entropy = -104.57441692 energy(sigma->0) = -104.57554534
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3216854E+03 (-0.3011774E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.601557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003520 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866134
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -400463.58899024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30007867
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00975752
eigenvalues EBANDS = -2188.98698810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.26150440 eV
energy without entropy = -426.27126192 energy(sigma->0) = -426.26475691
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8524839E+01 (-0.8370806E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.601557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003520 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866134
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -400463.58899024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30007867
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01628587
eigenvalues EBANDS = -2197.51835526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78634321 eV
energy without entropy = -434.80262908 energy(sigma->0) = -434.79177183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11168
total energy-change (2. order) :-0.2853415E+00 (-0.2846670E+00)
number of electron 674.0000015 magnetization 69.8854564
augmentation part 188.3676458 magnetization 53.5927757
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14402.601557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10073E+02 rms(broyden)= 0.10072E+02
rms(prec ) = 0.10146E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866134
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -400463.58899024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30007867
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01624605
eigenvalues EBANDS = -2197.80365691
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07168468 eV
energy without entropy = -435.08793073 energy(sigma->0) = -435.07710003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4542605E+02 (-0.1067312E+02)
number of electron 674.0000016 magnetization 67.2774546
augmentation part 199.7071824 magnetization 51.0711192
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.932513 electrons x Angstroem
Tr[quadrupol] -14388.312885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025440 eV
added-field ion interaction 16.902300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74536E+01 rms(broyden)= 0.74529E+01
rms(prec ) = 0.80516E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8478
0.8478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.52904136
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399610.38329111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.54981226
PAW double counting = 52160.05640153 -50452.29809387
entropy T*S EENTRO = 0.00865321
eigenvalues EBANDS = -2937.61220675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.64563065 eV
energy without entropy = -389.65428387 energy(sigma->0) = -389.64851506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11491
total energy-change (2. order) :-0.4571131E+03 (-0.4873562E+02)
number of electron 674.0000014 magnetization 65.7946871
augmentation part 181.0359818 magnetization 44.7690991
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -7.105666 electrons x Angstroem
Tr[quadrupol] -14411.265740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.477128 eV
added-field ion interaction -107.593352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15319E+02 rms(broyden)= 0.15319E+02
rms(prec ) = 0.20733E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5757
1.0073 0.1440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1244.58170058
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -400514.49218015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.71357606
PAW double counting = 55843.84560477 -54166.49812812
entropy T*S EENTRO = 0.00483025
eigenvalues EBANDS = -2325.41823187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -846.75877576 eV
energy without entropy = -846.76360601 energy(sigma->0) = -846.76038584
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9934
total energy-change (2. order) : 0.3518711E+03 (-0.1134579E+02)
number of electron 674.0000015 magnetization 62.7489585
augmentation part 194.9858574 magnetization 51.2843282
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.417601 electrons x Angstroem
Tr[quadrupol] -14408.111247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.058792 eV
added-field ion interaction 34.153999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91135E+01 rms(broyden)= 0.91132E+01
rms(prec ) = 0.10261E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6211
1.3756 0.3341 0.1537
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.74738843
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -400302.31777421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.16296908
PAW double counting = 57777.53037588 -56124.48929420
entropy T*S EENTRO = 0.00428771
eigenvalues EBANDS = -2304.02963258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.88762717 eV
energy without entropy = -494.89191488 energy(sigma->0) = -494.88905641
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10188
total energy-change (2. order) : 0.7877347E+02 (-0.7202083E+01)
number of electron 674.0000015 magnetization 59.7820939
augmentation part 200.4052781 magnetization 50.4349184
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.673912 electrons x Angstroem
Tr[quadrupol] -14385.256791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013287 eV
added-field ion interaction -20.257851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58540E+01 rms(broyden)= 0.58538E+01
rms(prec ) = 0.78381E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7226
1.7562 0.6642 0.3494 0.1207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.38104364
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399601.77563967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.01950602
PAW double counting = 60768.63786477 -59148.10422346
entropy T*S EENTRO = -0.02220656
eigenvalues EBANDS = -2844.75455658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.11415914 eV
energy without entropy = -416.09195257 energy(sigma->0) = -416.10675695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10295
total energy-change (2. order) : 0.3659609E+02 (-0.3769089E+01)
number of electron 674.0000015 magnetization 57.8143357
augmentation part 200.0665834 magnetization 42.8559541
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.245192 electrons x Angstroem
Tr[quadrupol] -14411.879079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.147474 eV
added-field ion interaction -67.490667 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36859E+01 rms(broyden)= 0.36857E+01
rms(prec ) = 0.50703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7110
1.9002 0.5997 0.5997 0.3318 0.1236
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.01403976
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -400250.32872144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.86024952
PAW double counting = 61534.98026470 -59909.47181685
entropy T*S EENTRO = -0.01825282
eigenvalues EBANDS = -2122.05788928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.51807371 eV
energy without entropy = -379.49982089 energy(sigma->0) = -379.51198944
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10332
total energy-change (2. order) :-0.2673854E+01 (-0.1960402E+01)
number of electron 674.0000016 magnetization 56.4283220
augmentation part 200.4913486 magnetization 40.1250852
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.441365 electrons x Angstroem
Tr[quadrupol] -14418.156702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005699 eV
added-field ion interaction -15.901201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40814E+01 rms(broyden)= 0.40807E+01
rms(prec ) = 0.52197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
2.1296 0.5802 0.4610 0.4610 0.1242 0.2621
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.74528048
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -400354.11700026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.86413689
PAW double counting = 62152.15008014 -60529.98319679
entropy T*S EENTRO = -0.01066398
eigenvalues EBANDS = -2068.34461694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.19192773 eV
energy without entropy = -382.18126376 energy(sigma->0) = -382.18837307
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9964
total energy-change (2. order) : 0.9378381E+01 (-0.5702389E+00)
number of electron 674.0000016 magnetization 55.3756010
augmentation part 200.6117560 magnetization 39.8452069
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.090970 electrons x Angstroem
Tr[quadrupol] -14412.251970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000242 eV
added-field ion interaction -3.820232 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25689E+01 rms(broyden)= 0.25688E+01
rms(prec ) = 0.31688E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
2.0471 0.5352 0.5352 0.5405 0.5405 0.1240 0.2652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.83170646
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -400234.43714391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.03943869
PAW double counting = 62733.59461194 -61118.22545408
entropy T*S EENTRO = -0.01032930
eigenvalues EBANDS = -2182.11042932
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.81354680 eV
energy without entropy = -372.80321751 energy(sigma->0) = -372.81010370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10157
total energy-change (2. order) : 0.8583144E+00 (-0.2890096E+00)
number of electron 674.0000016 magnetization 54.4583146
augmentation part 200.9631965 magnetization 38.1439990
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.262562 electrons x Angstroem
Tr[quadrupol] -14405.975388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002017 eV
added-field ion interaction 13.376380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18397E+01 rms(broyden)= 0.18396E+01
rms(prec ) = 0.22817E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6337
2.0664 0.6812 0.6812 0.1241 0.4347 0.4347 0.3895 0.2579
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.02654418
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -400081.58307830
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.06979366
PAW double counting = 62442.39965856 -60824.88247118
entropy T*S EENTRO = -0.00178646
eigenvalues EBANDS = -2352.48794552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -371.95523236 eV
energy without entropy = -371.95344590 energy(sigma->0) = -371.95463687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10283
total energy-change (2. order) :-0.2083350E+01 (-0.1525219E+00)
number of electron 674.0000016 magnetization 52.3110900
augmentation part 200.9778604 magnetization 36.9472030
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.371307 electrons x Angstroem
Tr[quadrupol] -14401.793911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004033 eV
added-field ion interaction 17.808585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12931E+01 rms(broyden)= 0.12930E+01
rms(prec ) = 0.13756E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6689
2.1255 0.9215 0.9215 0.5459 0.4442 0.4442 0.1241 0.2784 0.2147
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.45673242
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399994.75135161
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.05630313
PAW double counting = 62460.13835637 -60842.92176446
entropy T*S EENTRO = -0.01472184
eigenvalues EBANDS = -2442.50618889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.03858216 eV
energy without entropy = -374.02386032 energy(sigma->0) = -374.03367488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10571
total energy-change (2. order) :-0.7751998E+01 (-0.1827980E+00)
number of electron 674.0000015 magnetization 50.1633174
augmentation part 201.0241517 magnetization 35.1942772
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.521489 electrons x Angstroem
Tr[quadrupol] -14395.858969
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007956 eV
added-field ion interaction 21.899750 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17965E+01 rms(broyden)= 0.17964E+01
rms(prec ) = 0.22112E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
1.9985 0.9890 0.9890 0.5996 0.5996 0.4127 0.4127 0.1240 0.2516 0.2115
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.54397508
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399889.60484461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.39170767
PAW double counting = 62607.84663074 -60991.86567231
entropy T*S EENTRO = -0.01369528
eigenvalues EBANDS = -2553.59273435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.79058034 eV
energy without entropy = -381.77688506 energy(sigma->0) = -381.78601525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10625
total energy-change (2. order) :-0.2637568E+01 (-0.1723867E+00)
number of electron 674.0000015 magnetization 47.8084521
augmentation part 200.5866046 magnetization 32.4184146
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.533575 electrons x Angstroem
Tr[quadrupol] -14396.732017
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008329 eV
added-field ion interaction 14.447316 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12966E+01 rms(broyden)= 0.12966E+01
rms(prec ) = 0.15862E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6850
1.7022 1.7022 0.9168 0.7111 0.7111 0.1241 0.3855 0.3855 0.4177 0.2820
0.1969
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.09116808
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399941.19754123
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.86296417
PAW double counting = 62517.58945914 -60898.63367908
entropy T*S EENTRO = -0.01636051
eigenvalues EBANDS = -2498.62821149
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.42814820 eV
energy without entropy = -384.41178769 energy(sigma->0) = -384.42269470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10982
total energy-change (2. order) :-0.4804827E+01 (-0.1834605E+00)
number of electron 674.0000015 magnetization 45.5991193
augmentation part 200.1915195 magnetization 30.7116662
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.476578 electrons x Angstroem
Tr[quadrupol] -14398.178994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006645 eV
added-field ion interaction 10.060165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93214E+00 rms(broyden)= 0.93211E+00
rms(prec ) = 0.10373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7032
1.9076 1.9076 0.9923 0.6764 0.6764 0.6989 0.3818 0.3818 0.1241 0.2700
0.2320 0.1891
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.70570173
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399993.48517099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.38440162
PAW double counting = 62420.71323200 -60799.48774094
entropy T*S EENTRO = -0.00264922
eigenvalues EBANDS = -2445.56480193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.23297502 eV
energy without entropy = -389.23032580 energy(sigma->0) = -389.23209195
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10356
total energy-change (2. order) :-0.2501529E+01 (-0.7278060E-01)
number of electron 674.0000015 magnetization 43.8791495
augmentation part 200.1961615 magnetization 29.5650889
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.612954 electrons x Angstroem
Tr[quadrupol] -14397.366679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010992 eV
added-field ion interaction 16.596633 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69273E+00 rms(broyden)= 0.69271E+00
rms(prec ) = 0.77286E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7009
2.0281 2.0281 0.9572 0.6804 0.6804 0.7103 0.4196 0.4196 0.1241 0.3505
0.2601 0.2601 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.23782182
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399974.01425878
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.55518917
PAW double counting = 62448.11078604 -60827.61839471
entropy T*S EENTRO = -0.00366972
eigenvalues EBANDS = -2471.50603079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.73450426 eV
energy without entropy = -391.73083454 energy(sigma->0) = -391.73328102
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.2613105E+01 (-0.4800884E-01)
number of electron 674.0000015 magnetization 42.0532004
augmentation part 200.3253322 magnetization 28.4574032
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.742587 electrons x Angstroem
Tr[quadrupol] -14396.605999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016133 eV
added-field ion interaction 35.615870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67361E+00 rms(broyden)= 0.67361E+00
rms(prec ) = 0.75146E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7039
2.1478 2.1478 0.7248 0.7248 0.7876 0.7876 0.5781 0.4205 0.4205 0.1241
0.3011 0.2736 0.2239 0.1926
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.25191846
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399932.85057211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.49931079
PAW double counting = 62413.62214843 -60793.58790907
entropy T*S EENTRO = -0.00837911
eigenvalues EBANDS = -2531.77817950
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.34760941 eV
energy without entropy = -394.33923030 energy(sigma->0) = -394.34481637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11041
total energy-change (2. order) :-0.2249796E+01 (-0.4717454E-01)
number of electron 674.0000016 magnetization 39.2344973
augmentation part 200.4268018 magnetization 26.4601196
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.842923 electrons x Angstroem
Tr[quadrupol] -14395.650347
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020787 eV
added-field ion interaction 42.943149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60872E+00 rms(broyden)= 0.60871E+00
rms(prec ) = 0.65437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7196
2.2153 2.2153 1.0179 1.0179 0.7253 0.7253 0.5339 0.5339 0.3870 0.3870
0.1241 0.2665 0.2418 0.2120 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.57454314
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399899.75441609
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.86554054
PAW double counting = 62331.97474172 -60711.70352202
entropy T*S EENTRO = -0.01674291
eigenvalues EBANDS = -2573.04160214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.59740505 eV
energy without entropy = -396.58066214 energy(sigma->0) = -396.59182408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11712
total energy-change (2. order) :-0.2852903E+01 (-0.7953860E-01)
number of electron 674.0000016 magnetization 36.1937288
augmentation part 200.4813963 magnetization 24.6162585
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.964563 electrons x Angstroem
Tr[quadrupol] -14394.703252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027219 eV
added-field ion interaction 52.018078 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58847E+00 rms(broyden)= 0.58846E+00
rms(prec ) = 0.62029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7490
2.2606 2.2606 1.3144 1.3144 0.6905 0.6905 0.6420 0.6420 0.3955 0.3955
0.1241 0.3426 0.2583 0.2583 0.1925 0.2028
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.64304009
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399867.64695172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.93542450
PAW double counting = 62243.42948048 -60622.81557468
entropy T*S EENTRO = -0.01749417
eigenvalues EBANDS = -2615.48228485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.45030764 eV
energy without entropy = -399.43281347 energy(sigma->0) = -399.44447625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11702
total energy-change (2. order) :-0.2736265E+01 (-0.7062632E-01)
number of electron 674.0000015 magnetization 30.9604320
augmentation part 200.4238075 magnetization 20.3826892
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.018374 electrons x Angstroem
Tr[quadrupol] -14393.885185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030341 eV
added-field ion interaction 51.881628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62746E+00 rms(broyden)= 0.62745E+00
rms(prec ) = 0.69052E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8417
3.6663 2.2885 1.4863 1.4863 0.7029 0.7029 0.6487 0.6487 0.5551 0.3953
0.3953 0.1241 0.3027 0.2622 0.2487 0.1920 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.50346857
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399852.47988691
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.94493073
PAW double counting = 62209.73036468 -60589.09984749
entropy T*S EENTRO = -0.01514128
eigenvalues EBANDS = -2631.27451360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.18657259 eV
energy without entropy = -402.17143130 energy(sigma->0) = -402.18152549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12903
total energy-change (2. order) :-0.4196862E+01 (-0.1688274E+00)
number of electron 674.0000015 magnetization 25.1070092
augmentation part 200.2331876 magnetization 16.7534693
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.981044 electrons x Angstroem
Tr[quadrupol] -14393.538879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028157 eV
added-field ion interaction 41.198599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69920E+00 rms(broyden)= 0.69919E+00
rms(prec ) = 0.78197E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9103
5.1504 2.4225 1.5269 1.5269 0.7165 0.7165 0.6475 0.6475 0.6427 0.3899
0.3899 0.1241 0.3429 0.2610 0.2444 0.2444 0.1918 0.1992
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.82262315
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399852.98343068
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.85479832
PAW double counting = 62108.69101212 -60487.54738017
entropy T*S EENTRO = -0.02874441
eigenvalues EBANDS = -2621.69636532
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.38343430 eV
energy without entropy = -406.35468988 energy(sigma->0) = -406.37385282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13012
total energy-change (2. order) :-0.3436104E+01 (-0.1610468E+00)
number of electron 674.0000015 magnetization 23.3484923
augmentation part 200.0945018 magnetization 17.6480083
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.877780 electrons x Angstroem
Tr[quadrupol] -14394.215253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022541 eV
added-field ion interaction 31.624096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64075E+00 rms(broyden)= 0.64073E+00
rms(prec ) = 0.68333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8820
5.3721 2.4490 1.5430 1.5430 0.7184 0.7184 0.6563 0.6563 0.6231 0.3895
0.3895 0.3457 0.1241 0.2622 0.2394 0.2394 0.1913 0.1970 0.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.25373607
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399863.39188189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.15276196
PAW double counting = 61959.66027085 -60337.64071818
entropy T*S EENTRO = -0.02790318
eigenvalues EBANDS = -2603.32985711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81953877 eV
energy without entropy = -409.79163559 energy(sigma->0) = -409.81023771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10889
total energy-change (2. order) :-0.1013584E+01 (-0.1544168E-01)
number of electron 674.0000015 magnetization 23.6655869
augmentation part 200.0434340 magnetization 18.7909300
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.814095 electrons x Angstroem
Tr[quadrupol] -14394.642593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019389 eV
added-field ion interaction 26.900720 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60285E+00 rms(broyden)= 0.60285E+00
rms(prec ) = 0.63715E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8516
5.3329 2.4338 1.5315 1.5315 0.7179 0.7179 0.6518 0.6518 0.6381 0.3891
0.3891 0.2308 0.3607 0.1241 0.2628 0.2506 0.2506 0.1976 0.1905 0.1793
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.53351232
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399870.82371225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.30948721
PAW double counting = 61921.69122936 -60299.43604877
entropy T*S EENTRO = -0.02203254
eigenvalues EBANDS = -2591.58961040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.83312236 eV
energy without entropy = -410.81108982 energy(sigma->0) = -410.82577818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10636
total energy-change (2. order) : 0.1598417E+00 (-0.1454214E-02)
number of electron 674.0000015 magnetization 24.3423960
augmentation part 200.0503582 magnetization 19.3120491
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.828154 electrons x Angstroem
Tr[quadrupol] -14394.508161
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020065 eV
added-field ion interaction 27.365288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60097E+00 rms(broyden)= 0.60097E+00
rms(prec ) = 0.63455E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8469
5.2751 2.4244 1.5173 1.5173 0.7776 0.7187 0.7187 0.6531 0.6531 0.6294
0.3870 0.3870 0.3807 0.1241 0.2713 0.2713 0.2631 0.2378 0.2062 0.1923
0.1791
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.99740436
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399868.98791819
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.44552076
PAW double counting = 61926.20056534 -60303.97067266
entropy T*S EENTRO = -0.02376498
eigenvalues EBANDS = -2593.83846797
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.67328064 eV
energy without entropy = -410.64951565 energy(sigma->0) = -410.66535897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) : 0.2899774E+00 (-0.1028428E-02)
number of electron 674.0000015 magnetization 26.5657754
augmentation part 200.0653754 magnetization 21.1725941
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.857743 electrons x Angstroem
Tr[quadrupol] -14394.193156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021524 eV
added-field ion interaction 28.343020 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59472E+00 rms(broyden)= 0.59472E+00
rms(prec ) = 0.62706E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8861
5.1109 2.4024 2.0792 1.5026 1.5026 0.7220 0.7220 0.6728 0.6728 0.5786
0.4757 0.4757 0.3952 0.3952 0.1241 0.3302 0.2563 0.2563 0.2513 0.2014
0.1919 0.1759
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.97367686
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399864.12260420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.69980117
PAW double counting = 61931.33680216 -60309.11781917
entropy T*S EENTRO = -0.02716196
eigenvalues EBANDS = -2599.63005077
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.38330320 eV
energy without entropy = -410.35614124 energy(sigma->0) = -410.37424921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12524
total energy-change (2. order) : 0.6903326E+00 (-0.7304309E-02)
number of electron 674.0000015 magnetization 30.8202151
augmentation part 200.0930761 magnetization 24.1979548
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.961530 electrons x Angstroem
Tr[quadrupol] -14395.348374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027048 eV
added-field ion interaction 71.936524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59992E+00 rms(broyden)= 0.59992E+00
rms(prec ) = 0.63744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9542
5.0693 4.0403 2.4024 1.4834 1.4834 0.7263 0.7263 0.6807 0.6807 0.6187
0.6187 0.5813 0.3918 0.3918 0.1241 0.3372 0.2653 0.2653 0.2522 0.2372
0.1919 0.2023 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.56165692
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399850.64857088
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.37131569
PAW double counting = 61957.24209622 -60335.13305967
entropy T*S EENTRO = -0.03286639
eigenvalues EBANDS = -2656.55759525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.69297064 eV
energy without entropy = -409.66010425 energy(sigma->0) = -409.68201518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14462
total energy-change (2. order) : 0.9412723E+00 (-0.1598076E-01)
number of electron 674.0000015 magnetization 35.6943176
augmentation part 200.1289353 magnetization 26.7809065
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 1.059953 electrons x Angstroem
Tr[quadrupol] -14392.826585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032869 eV
added-field ion interaction 57.162400 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63204E+00 rms(broyden)= 0.63203E+00
rms(prec ) = 0.68555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0090
5.7575 5.1625 2.4419 1.4617 1.4617 0.7220 0.7220 0.7315 0.7315 0.6407
0.6407 0.5967 0.3901 0.3901 0.4086 0.1241 0.3092 0.2672 0.2546 0.2472
0.2028 0.1918 0.1855 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.78171187
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399830.54908177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.55907542
PAW double counting = 61995.91033549 -60373.87964449
entropy T*S EENTRO = -0.01895085
eigenvalues EBANDS = -2662.05919671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75169832 eV
energy without entropy = -408.73274747 energy(sigma->0) = -408.74538137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14763
total energy-change (2. order) : 0.7627953E+00 (-0.1789894E-01)
number of electron 674.0000015 magnetization 27.2704848
augmentation part 200.1272182 magnetization 16.9737866
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 1.153703 electrons x Angstroem
Tr[quadrupol] -14390.771629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.038940 eV
added-field ion interaction 48.449319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69290E+00 rms(broyden)= 0.69289E+00
rms(prec ) = 0.71430E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9262
5.9918 2.3186 1.9634 1.9634 1.4493 1.4493 0.7187 0.7187 0.8005 0.8005
0.6619 0.5962 0.5962 0.3911 0.3911 0.3881 0.1241 0.3101 0.2616 0.2577
0.2469 0.2021 0.1918 0.1857 0.1753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.06255998
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399812.53659306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.78680390
PAW double counting = 62011.97897657 -60389.80604004
entropy T*S EENTRO = -0.00135081
eigenvalues EBANDS = -2671.97731223
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.98890298 eV
energy without entropy = -407.98755217 energy(sigma->0) = -407.98845271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15173
total energy-change (2. order) :-0.2821204E+01 (-0.3859795E-01)
number of electron 674.0000015 magnetization 14.9711401
augmentation part 200.0496090 magnetization 7.5307817
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.920407 electrons x Angstroem
Tr[quadrupol] -14393.474646
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024784 eV
added-field ion interaction 33.159844 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56897E+00 rms(broyden)= 0.56896E+00
rms(prec ) = 0.59788E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1040
9.2198 2.7210 2.7210 2.2728 1.4454 1.4454 0.9943 0.9943 0.7148 0.7148
0.5853 0.5853 0.6072 0.6072 0.3918 0.3918 0.1241 0.3476 0.3028 0.2600
0.2600 0.2459 0.2019 0.1919 0.1752 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.78724117
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399856.38831523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68680635
PAW double counting = 61961.81936838 -60339.54253355
entropy T*S EENTRO = -0.02891776
eigenvalues EBANDS = -2612.64780922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.81010715 eV
energy without entropy = -410.78118939 energy(sigma->0) = -410.80046789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16754
total energy-change (2. order) :-0.2431007E+01 (-0.1052219E+00)
number of electron 674.0000015 magnetization 4.9506995
augmentation part 199.9411709 magnetization 2.4539879
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.567694 electrons x Angstroem
Tr[quadrupol] -14399.723632
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009428 eV
added-field ion interaction 40.778016 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59459E+00 rms(broyden)= 0.59455E+00
rms(prec ) = 0.61886E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1940
12.1748 2.8461 2.8461 2.2318 1.4669 1.4669 1.0329 1.0329 0.7148 0.7148
0.5940 0.5940 0.5944 0.5944 0.3920 0.3920 0.1241 0.3510 0.3093 0.2610
0.2610 0.2457 0.2457 0.2019 0.1919 0.1752 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.42076865
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399927.45565525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.54618253
PAW double counting = 61858.13106991 -60235.43513780
entropy T*S EENTRO = 0.00275765
eigenvalues EBANDS = -2549.95515292
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.24111452 eV
energy without entropy = -413.24387218 energy(sigma->0) = -413.24203374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15893
total energy-change (2. order) :-0.1234357E+01 (-0.4588342E-01)
number of electron 674.0000015 magnetization 2.5125645
augmentation part 199.9441199 magnetization 1.6779723
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.277715 electrons x Angstroem
Tr[quadrupol] -14403.190317
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002256 eV
added-field ion interaction 23.262936 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45832E+00 rms(broyden)= 0.45830E+00
rms(prec ) = 0.49974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1880
13.1297 2.7793 2.7793 2.1996 1.4819 1.4819 1.0272 1.0272 0.7145 0.7145
0.5992 0.5992 0.5895 0.5895 0.3923 0.3923 0.3532 0.1241 0.3073 0.2612
0.2612 0.2440 0.2315 0.2315 0.2019 0.1919 0.1832 0.1752
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.91286048
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399975.45003591
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.39578456
PAW double counting = 61800.70023389 -60178.06070866
entropy T*S EENTRO = 0.01061907
eigenvalues EBANDS = -2484.48827783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47547169 eV
energy without entropy = -414.48609077 energy(sigma->0) = -414.47901139
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12302
total energy-change (2. order) :-0.1959075E+00 (-0.4696100E-02)
number of electron 674.0000015 magnetization 2.6632512
augmentation part 199.9538610 magnetization 2.3713040
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.135071 electrons x Angstroem
Tr[quadrupol] -14403.703348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000534 eV
added-field ion interaction 6.075278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42331E+00 rms(broyden)= 0.42330E+00
rms(prec ) = 0.45076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1600
13.1277 2.7231 2.7231 2.1734 1.5051 1.5051 1.0081 1.0081 0.7135 0.7135
0.5862 0.5862 0.5976 0.5976 0.3988 0.3988 0.3927 0.3927 0.1241 0.3521
0.3043 0.2605 0.2605 0.2452 0.2019 0.1751 0.1822 0.1919 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.72692532
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399988.77563041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.17201502
PAW double counting = 61802.72924594 -60180.28253895
entropy T*S EENTRO = 0.00838772
eigenvalues EBANDS = -2453.75383657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67137922 eV
energy without entropy = -414.67976694 energy(sigma->0) = -414.67417513
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10617
total energy-change (2. order) :-0.9068134E-01 (-0.8586390E-03)
number of electron 674.0000015 magnetization 4.9981685
augmentation part 199.9533851 magnetization 4.7404427
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.089935 electrons x Angstroem
Tr[quadrupol] -14403.911720
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000237 eV
added-field ion interaction 2.435118 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40091E+00 rms(broyden)= 0.40091E+00
rms(prec ) = 0.43712E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2047
13.8099 2.9135 2.9135 1.9285 1.6821 1.6821 1.0361 1.0361 0.9192 0.9192
0.7168 0.7168 0.5924 0.5924 0.5649 0.5649 0.3918 0.3918 0.1241 0.3341
0.3341 0.2917 0.2601 0.2601 0.2460 0.2019 0.1919 0.1831 0.1752 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.08706285
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399992.59455158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.06801665
PAW double counting = 61823.49120288 -60201.22613645
entropy T*S EENTRO = 0.00790890
eigenvalues EBANDS = -2446.09961653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.76206056 eV
energy without entropy = -414.76996947 energy(sigma->0) = -414.76469686
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14497
total energy-change (2. order) :-0.7280316E+00 (-0.8982237E-02)
number of electron 674.0000015 magnetization 4.6083658
augmentation part 199.9679941 magnetization 3.9499144
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.066331 electrons x Angstroem
Tr[quadrupol] -14404.134344
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000129 eV
added-field ion interaction 1.202292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36780E+00 rms(broyden)= 0.36779E+00
rms(prec ) = 0.44953E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2519
15.8869 2.8605 2.8605 1.9176 1.9176 1.5874 1.1422 1.1422 0.9169 0.9169
0.7155 0.7155 0.6027 0.6027 0.5077 0.5077 0.3912 0.3912 0.4168 0.4168
0.1241 0.3008 0.2846 0.2598 0.2598 0.2457 0.2019 0.1919 0.1830 0.1752
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.85434474
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399992.13160516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.19701438
PAW double counting = 61908.33843719 -60286.82613146
entropy T*S EENTRO = 0.00541813
eigenvalues EBANDS = -2444.43162270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.49009217 eV
energy without entropy = -415.49551030 energy(sigma->0) = -415.49189821
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13323
total energy-change (2. order) :-0.1935528E+00 (-0.5133379E-02)
number of electron 674.0000015 magnetization 2.0233261
augmentation part 200.0028347 magnetization 1.4093495
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.029998 electrons x Angstroem
Tr[quadrupol] -14404.716609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction 1.617746 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28611E+00 rms(broyden)= 0.28611E+00
rms(prec ) = 0.34280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3311
18.9952 2.5999 2.5999 2.1097 2.1097 1.5753 1.2309 1.2309 0.9043 0.9043
0.7145 0.7145 0.6989 0.6989 0.6438 0.4978 0.4978 0.3913 0.3913 0.3812
0.1241 0.3389 0.3028 0.2614 0.2614 0.2462 0.2534 0.2019 0.1919 0.1831
0.1752 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.26990033
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399990.87571333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.77624754
PAW double counting = 61939.38391952 -60318.38470168
entropy T*S EENTRO = 0.00312577
eigenvalues EBANDS = -2445.36047587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68364501 eV
energy without entropy = -415.68677077 energy(sigma->0) = -415.68468693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12705
total energy-change (2. order) :-0.1791453E+00 (-0.3866079E-02)
number of electron 674.0000015 magnetization 1.2265872
augmentation part 200.0341844 magnetization 1.0829866
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.112477 electrons x Angstroem
Tr[quadrupol] -14405.479956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000370 eV
added-field ion interaction -3.716648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18581E+00 rms(broyden)= 0.18580E+00
rms(prec ) = 0.19906E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3581
20.5759 2.5275 2.5275 2.1919 2.1919 1.6669 1.3054 1.3054 0.9196 0.9196
0.7153 0.7153 0.7006 0.7006 0.6208 0.4942 0.4942 0.3914 0.3914 0.3963
0.3919 0.1241 0.3305 0.2960 0.2593 0.2593 0.2471 0.2396 0.2019 0.1919
0.1831 0.1752 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93516335
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399991.71682660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.40355387
PAW double counting = 61925.52421222 -60304.73029163
entropy T*S EENTRO = 0.00496888
eigenvalues EBANDS = -2438.78762312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86279033 eV
energy without entropy = -415.86775921 energy(sigma->0) = -415.86444662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10866
total energy-change (2. order) :-0.2198125E+00 (-0.9792506E-03)
number of electron 674.0000015 magnetization 1.2382554
augmentation part 200.0441346 magnetization 1.2416445
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.135604 electrons x Angstroem
Tr[quadrupol] -14405.709821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000538 eV
added-field ion interaction -2.862484 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16628E+00 rms(broyden)= 0.16628E+00
rms(prec ) = 0.17805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
20.9949 2.5206 2.5206 2.2246 2.2246 1.6866 1.3484 1.3484 0.9138 0.9138
0.7157 0.7157 0.7074 0.7074 0.5462 0.5079 0.5079 0.4547 0.4547 0.3916
0.3916 0.3567 0.1241 0.2989 0.2616 0.2586 0.2586 0.2451 0.1919 0.2019
0.1992 0.1831 0.1752 0.1660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.78915906
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399990.23182071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.12556547
PAW double counting = 61921.28129699 -60300.51275502
entropy T*S EENTRO = 0.00455570
eigenvalues EBANDS = -2441.04265699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.08260279 eV
energy without entropy = -416.08715849 energy(sigma->0) = -416.08412136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10252
total energy-change (2. order) :-0.9199978E-01 (-0.3541136E-03)
number of electron 674.0000015 magnetization 1.3801321
augmentation part 200.0473821 magnetization 1.3756605
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.119838 electrons x Angstroem
Tr[quadrupol] -14405.648291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction -1.814575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14818E+00 rms(broyden)= 0.14818E+00
rms(prec ) = 0.15984E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3441
21.3385 2.4950 2.4950 2.3198 2.3198 1.6234 1.4262 1.4262 0.8508 0.8508
0.8236 0.8236 0.7167 0.7167 0.6375 0.6375 0.5739 0.4911 0.4911 0.3912
0.3912 0.3696 0.1241 0.3126 0.3000 0.2600 0.2600 0.2455 0.2431 0.2019
0.1919 0.1831 0.1752 0.1657 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.83718574
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399986.88870404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.00355736
PAW double counting = 61924.98094468 -60304.23332599
entropy T*S EENTRO = 0.00458163
eigenvalues EBANDS = -2445.38289466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17460257 eV
energy without entropy = -416.17918420 energy(sigma->0) = -416.17612978
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10977
total energy-change (2. order) :-0.1655184E+00 (-0.6103561E-03)
number of electron 674.0000015 magnetization 1.1613067
augmentation part 200.0621384 magnetization 1.1261373
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.075782 electrons x Angstroem
Tr[quadrupol] -14405.292990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -3.408547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14419E+00 rms(broyden)= 0.14419E+00
rms(prec ) = 0.16768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3451
21.7556 2.4668 2.4668 2.4850 2.4850 1.6354 1.3929 1.3929 1.0049 1.0049
0.8473 0.8473 0.7150 0.7150 0.6533 0.6533 0.6071 0.4855 0.4855 0.3912
0.3912 0.3839 0.1241 0.3347 0.3123 0.2947 0.2599 0.2599 0.2467 0.2414
0.2019 0.1919 0.1831 0.1752 0.1670 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.24346555
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399976.34823341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76386464
PAW double counting = 61934.59708264 -60313.95264806
entropy T*S EENTRO = 0.00394522
eigenvalues EBANDS = -2454.15165032
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34012102 eV
energy without entropy = -416.34406624 energy(sigma->0) = -416.34143609
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11312
total energy-change (2. order) :-0.8090149E-01 (-0.6871778E-03)
number of electron 674.0000015 magnetization 1.4195817
augmentation part 200.0850088 magnetization 1.4175213
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.050281 electrons x Angstroem
Tr[quadrupol] -14404.869205
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000074 eV
added-field ion interaction -2.861638 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11828E+00 rms(broyden)= 0.11828E+00
rms(prec ) = 0.13889E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3427
21.7578 2.4698 2.4698 2.6052 2.6052 1.7996 1.4647 1.4647 1.0625 1.0625
0.8887 0.8887 0.7146 0.7146 0.6568 0.6568 0.5986 0.5297 0.4938 0.4938
0.3914 0.3914 0.1241 0.3634 0.3367 0.2998 0.2843 0.2600 0.2600 0.2460
0.2391 0.2019 0.1919 0.1831 0.1752 0.1670 0.1652
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.79046869
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399960.95546022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57088709
PAW double counting = 61940.49907522 -60319.97316157
entropy T*S EENTRO = 0.00356620
eigenvalues EBANDS = -2469.86045064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42102251 eV
energy without entropy = -416.42458871 energy(sigma->0) = -416.42221124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11504
total energy-change (2. order) :-0.1455305E+00 (-0.6765955E-03)
number of electron 674.0000015 magnetization 1.8056142
augmentation part 200.1046057 magnetization 1.7246137
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.008552 electrons x Angstroem
Tr[quadrupol] -14404.078841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.512206 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87994E-01 rms(broyden)= 0.87993E-01
rms(prec ) = 0.99575E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
21.6899 2.7724 2.7724 2.4650 2.4650 2.0532 1.5550 1.5550 1.0831 1.0831
0.8943 0.8943 0.7148 0.7148 0.6618 0.6618 0.5877 0.5877 0.5238 0.5238
0.3913 0.3913 0.4219 0.3641 0.1241 0.3083 0.2997 0.2722 0.2599 0.2599
0.2460 0.2388 0.2019 0.1919 0.1831 0.1752 0.1670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.13997312
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399939.24522090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.32942301
PAW double counting = 61946.05622584 -60325.58771520
entropy T*S EENTRO = 0.00323126
eigenvalues EBANDS = -2493.76652287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56655303 eV
energy without entropy = -416.56978430 energy(sigma->0) = -416.56763012
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12272
total energy-change (2. order) :-0.2119943E+00 (-0.1155951E-02)
number of electron 674.0000015 magnetization 1.3765516
augmentation part 200.1303951 magnetization 1.1671542
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.072234 electrons x Angstroem
Tr[quadrupol] -14402.737809
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction 4.111047 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63897E-01 rms(broyden)= 0.63894E-01
rms(prec ) = 0.67591E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3479
21.9929 2.9856 2.9856 2.4747 2.4747 1.9252 1.6504 1.6504 1.1431 1.1431
0.8578 0.8578 0.7150 0.7150 0.7734 0.7734 0.6528 0.6528 0.5745 0.4928
0.4928 0.3913 0.3913 0.3731 0.1241 0.3371 0.3153 0.2975 0.2669 0.2601
0.2601 0.2461 0.2386 0.2019 0.1919 0.1831 0.1752 0.1670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.76307539
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399904.73610660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99954054
PAW double counting = 61952.90068974 -60332.47510780
entropy T*S EENTRO = 0.00287910
eigenvalues EBANDS = -2532.73757041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77854734 eV
energy without entropy = -416.78142643 energy(sigma->0) = -416.77950704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11299
total energy-change (2. order) :-0.1169104E+00 (-0.4978845E-03)
number of electron 674.0000015 magnetization 0.7414386
augmentation part 200.1466718 magnetization 0.5854618
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.123451 electrons x Angstroem
Tr[quadrupol] -14401.977202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000446 eV
added-field ion interaction 6.289278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53630E-01 rms(broyden)= 0.53629E-01
rms(prec ) = 0.61518E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3630
22.2931 3.8069 2.8501 2.4882 2.4882 1.9885 1.9885 1.4466 1.2719 1.2719
0.8635 0.8635 0.7150 0.7150 0.8194 0.8194 0.6490 0.6490 0.5537 0.4970
0.4970 0.3913 0.3913 0.4439 0.1241 0.3597 0.3285 0.2996 0.2996 0.2599
0.2599 0.2589 0.2460 0.2384 0.2019 0.1919 0.1831 0.1752 0.1670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.94101290
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399885.06232071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82700012
PAW double counting = 61953.13573641 -60332.72520037
entropy T*S EENTRO = 0.00280623
eigenvalues EBANDS = -2554.51854503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89545773 eV
energy without entropy = -416.89826397 energy(sigma->0) = -416.89639314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11845
total energy-change (2. order) :-0.5877355E-01 (-0.7477769E-03)
number of electron 674.0000015 magnetization 0.8617474
augmentation part 200.1667545 magnetization 0.7959196
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.186173 electrons x Angstroem
Tr[quadrupol] -14400.938456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001014 eV
added-field ion interaction 8.373742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43232E-01 rms(broyden)= 0.43230E-01
rms(prec ) = 0.53704E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
22.2617 5.2670 2.4846 2.4846 2.6052 2.2971 2.2971 1.3349 1.3349 1.2488
0.8594 0.8594 0.7149 0.7149 0.8098 0.8098 0.6632 0.6632 0.6556 0.6556
0.4962 0.4962 0.3913 0.3913 0.3826 0.1241 0.3537 0.3179 0.2978 0.2778
0.2599 0.2599 0.2457 0.2480 0.2380 0.2019 0.1919 0.1831 0.1752 0.1670
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.02490898
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399860.35874236
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.70617334
PAW double counting = 61955.88621343 -60335.51841318
entropy T*S EENTRO = 0.00289927
eigenvalues EBANDS = -2581.20132348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.95423128 eV
energy without entropy = -416.95713055 energy(sigma->0) = -416.95519771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12586
total energy-change (2. order) :-0.5344738E-01 (-0.1260196E-02)
number of electron 674.0000015 magnetization 0.4302417
augmentation part 200.1860286 magnetization 0.3014123
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.275051 electrons x Angstroem
Tr[quadrupol] -14399.157082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002213 eV
added-field ion interaction 9.909345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40283E-01 rms(broyden)= 0.40280E-01
rms(prec ) = 0.42875E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4191
22.7513 6.3559 2.4937 2.4937 2.5442 2.4746 2.4746 1.3996 1.3996 1.0860
1.0860 0.8641 0.8641 0.7150 0.7150 0.7446 0.7446 0.7330 0.6501 0.6501
0.5300 0.4934 0.4934 0.3914 0.3914 0.3599 0.3599 0.1241 0.3124 0.2987
0.2747 0.2600 0.2600 0.2460 0.2438 0.2380 0.2019 0.1919 0.1831 0.1752
0.1670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.55931246
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399824.24681151
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57590338
PAW double counting = 61968.49872267 -60348.21738811
entropy T*S EENTRO = 0.00240785
eigenvalues EBANDS = -2618.68387811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00767866 eV
energy without entropy = -417.01008651 energy(sigma->0) = -417.00848128
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11550
total energy-change (2. order) :-0.2420956E-01 (-0.5822515E-03)
number of electron 674.0000015 magnetization -0.1545682
augmentation part 200.1897626 magnetization -0.2094087
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.309596 electrons x Angstroem
Tr[quadrupol] -14398.182729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002804 eV
added-field ion interaction 7.459028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35381E-01 rms(broyden)= 0.35380E-01
rms(prec ) = 0.38922E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
23.2175 7.0659 2.4944 2.4944 2.5536 2.5536 2.5167 1.4211 1.4211 1.2316
1.2316 0.8676 0.8676 0.7150 0.7150 0.7740 0.7740 0.7013 0.6420 0.6420
0.6200 0.5018 0.5018 0.3913 0.3913 0.3914 0.1241 0.3612 0.3428 0.3152
0.2987 0.2738 0.2600 0.2600 0.2462 0.2439 0.2379 0.2019 0.1919 0.1831
0.1752 0.1670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.10840502
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399807.45985600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53134946
PAW double counting = 61971.34338999 -60351.07302941
entropy T*S EENTRO = 0.00233823
eigenvalues EBANDS = -2632.98853823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03188823 eV
energy without entropy = -417.03422646 energy(sigma->0) = -417.03266764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11201
total energy-change (2. order) :-0.5872394E-01 (-0.3971060E-03)
number of electron 674.0000015 magnetization -0.1645808
augmentation part 200.1855196 magnetization -0.0997641
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.305319 electrons x Angstroem
Tr[quadrupol] -14398.617234
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002727 eV
added-field ion interaction 21.020410 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29749E-01 rms(broyden)= 0.29749E-01
rms(prec ) = 0.31372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4463
23.1245 7.9415 2.4911 2.4911 2.6226 2.6226 2.1645 1.6006 1.6006 1.3636
1.3636 0.8723 0.8723 0.7150 0.7150 0.8695 0.8695 0.6515 0.6515 0.6278
0.6278 0.6166 0.4972 0.4972 0.3913 0.3913 0.1241 0.3643 0.3621 0.3269
0.3075 0.2974 0.2731 0.2600 0.2600 0.2461 0.2434 0.2380 0.2019 0.1919
0.1831 0.1752 0.1670 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.66986415
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399803.01940033
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47499042
PAW double counting = 61970.52428799 -60350.24150581
entropy T*S EENTRO = 0.00235303
eigenvalues EBANDS = -2651.00525433
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09061217 eV
energy without entropy = -417.09296520 energy(sigma->0) = -417.09139651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11153
total energy-change (2. order) :-0.7085195E-01 (-0.2468250E-03)
number of electron 674.0000015 magnetization -0.0870305
augmentation part 200.1798377 magnetization -0.0197108
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.308520 electrons x Angstroem
Tr[quadrupol] -14398.046820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002785 eV
added-field ion interaction 13.876686 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23444E-01 rms(broyden)= 0.23443E-01
rms(prec ) = 0.25088E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4535
23.0129 7.2355 2.3368 2.3368 2.6200 2.1811 1.9467 1.9467 1.1771 1.1771
0.8317 0.8317 0.7060 0.7060 0.7397 0.6924 0.5942 0.5942 0.5722 0.5722
0.4605 0.4605 0.3693 0.3600 0.1435 0.3162 0.1684 0.1651 0.1747 0.1824
0.1955 0.2053 0.3054 0.2973 0.2728 0.2625 0.2625 0.2466 0.2431 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.52608273
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399799.66693094
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40343694
PAW double counting = 61972.33984650 -60352.05398697
entropy T*S EENTRO = 0.00225584
eigenvalues EBANDS = -2647.21622094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16146412 eV
energy without entropy = -417.16371996 energy(sigma->0) = -417.16221607
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.2459818E-01 (-0.1905999E-03)
number of electron 674.0000015 magnetization 0.0135258
augmentation part 200.1664507 magnetization 0.0666322
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.281281 electrons x Angstroem
Tr[quadrupol] -14398.657349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002315 eV
added-field ion interaction 22.722405 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16374E-01 rms(broyden)= 0.16372E-01
rms(prec ) = 0.19250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4572
22.7906 8.1661 2.3433 2.3433 2.7798 2.1261 2.1261 1.6014 1.2653 1.2653
1.0335 0.8132 0.8132 0.7528 0.7528 0.7024 0.5868 0.5868 0.5750 0.5333
0.5333 0.5066 0.3725 0.3725 0.1450 0.3418 0.1685 0.1651 0.1746 0.1825
0.1955 0.2053 0.3085 0.3023 0.2872 0.2630 0.2630 0.2722 0.2382 0.2466
0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.37227116
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399805.93899202
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41535602
PAW double counting = 61964.96959299 -60344.59726767
entropy T*S EENTRO = 0.00240631
eigenvalues EBANDS = -2649.91348180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18606230 eV
energy without entropy = -417.18846861 energy(sigma->0) = -417.18686440
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10938
total energy-change (2. order) :-0.3044626E-01 (-0.8948483E-04)
number of electron 674.0000015 magnetization -0.0036898
augmentation part 200.1613178 magnetization 0.0196202
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.271104 electrons x Angstroem
Tr[quadrupol] -14398.776769
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002150 eV
added-field ion interaction 25.944637 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18447E-01 rms(broyden)= 0.18446E-01
rms(prec ) = 0.25460E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4642
22.8074 8.9223 2.3391 2.3391 2.8082 2.2292 2.2292 1.5833 1.5833 1.1435
1.1435 0.8181 0.8181 0.7513 0.7513 0.7006 0.5879 0.5879 0.6210 0.5410
0.5410 0.4964 0.4486 0.3638 0.3638 0.1448 0.3166 0.3166 0.1686 0.1651
0.1746 0.1825 0.1955 0.2053 0.2978 0.2847 0.2631 0.2631 0.2721 0.2466
0.2382 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.59466743
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399805.92948831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39099492
PAW double counting = 61964.49947794 -60344.11203242
entropy T*S EENTRO = 0.00238377
eigenvalues EBANDS = -2653.16656460
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21650856 eV
energy without entropy = -417.21889233 energy(sigma->0) = -417.21730315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10755
total energy-change (2. order) :-0.3391648E-01 (-0.4976905E-04)
number of electron 674.0000015 magnetization -0.0493567
augmentation part 200.1596252 magnetization -0.0313002
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.268830 electrons x Angstroem
Tr[quadrupol] -14398.324934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002114 eV
added-field ion interaction 16.904028 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12034E-01 rms(broyden)= 0.12033E-01
rms(prec ) = 0.16136E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4867
22.9654 9.9700 2.3314 2.3314 2.7811 2.3674 2.3674 1.7305 1.7305 1.1830
1.1830 0.8284 0.8284 0.7336 0.7336 0.7649 0.7268 0.5856 0.5856 0.5823
0.5449 0.5449 0.4899 0.3762 0.3762 0.1419 0.3444 0.3197 0.1684 0.1651
0.1747 0.1824 0.1951 0.2044 0.3049 0.2967 0.2726 0.2668 0.2668 0.2382
0.2430 0.2464 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.55409433
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399806.31229590
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.35838170
PAW double counting = 61963.44058996 -60343.04713749
entropy T*S EENTRO = 0.00237599
eigenvalues EBANDS = -2643.75048634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25042504 eV
energy without entropy = -417.25280102 energy(sigma->0) = -417.25121703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11279
total energy-change (2. order) :-0.5329890E-01 (-0.6000941E-04)
number of electron 674.0000015 magnetization -0.0107893
augmentation part 200.1604855 magnetization 0.0094872
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.254855 electrons x Angstroem
Tr[quadrupol] -14398.134785
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001900 eV
added-field ion interaction 12.223342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13006E-01 rms(broyden)= 0.13006E-01
rms(prec ) = 0.17883E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4987
22.8918 10.7423 2.3309 2.3309 2.7482 2.5402 2.5402 1.7655 1.7655 1.1832
1.1832 1.0756 0.8398 0.8398 0.7343 0.7343 0.7497 0.5845 0.5845 0.5947
0.5947 0.5537 0.5537 0.4698 0.1393 0.3753 0.3753 0.3449 0.1653 0.1683
0.1748 0.1825 0.1942 0.2041 0.3137 0.3060 0.2954 0.2727 0.2628 0.2628
0.2383 0.2432 0.2483 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.87362278
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399806.58218064
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30063648
PAW double counting = 61961.66407835 -60341.27309823
entropy T*S EENTRO = 0.00245483
eigenvalues EBANDS = -2638.79329022
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30372394 eV
energy without entropy = -417.30617877 energy(sigma->0) = -417.30454221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11025
total energy-change (2. order) :-0.2455720E-01 (-0.3114614E-04)
number of electron 674.0000015 magnetization 0.0310189
augmentation part 200.1610272 magnetization 0.0405248
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.243277 electrons x Angstroem
Tr[quadrupol] -14398.092942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001731 eV
added-field ion interaction 10.216344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11804E-01 rms(broyden)= 0.11804E-01
rms(prec ) = 0.16761E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3212
16.1232 8.3398 2.4455 2.4455 2.5882 2.2153 2.2153 1.8973 1.2329 0.9623
0.9623 0.7910 0.7910 0.7386 0.7386 0.7295 0.6489 0.6489 0.5074 0.5074
0.4757 0.0965 0.3919 0.3729 0.3602 0.3403 0.1652 0.1668 0.1748 0.1835
0.2014 0.2133 0.3193 0.3066 0.2944 0.2736 0.2521 0.2500 0.2380 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.86679381
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399807.68826685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27652091
PAW double counting = 61961.16760039 -60340.78227206
entropy T*S EENTRO = 0.00247706
eigenvalues EBANDS = -2635.67518712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32828114 eV
energy without entropy = -417.33075820 energy(sigma->0) = -417.32910683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) : 0.3329165E-03 (-0.9570520E-05)
number of electron 674.0000015 magnetization -0.0213376
augmentation part 200.1607921 magnetization -0.0199578
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.236666 electrons x Angstroem
Tr[quadrupol] -14398.136906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001639 eV
added-field ion interaction 9.232584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87385E-02 rms(broyden)= 0.87383E-02
rms(prec ) = 0.12283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3329
16.4768 8.6463 2.4069 2.4069 2.5457 2.3658 2.3658 2.0642 1.4010 0.9820
0.9820 0.8053 0.8053 0.7427 0.7427 0.6733 0.6733 0.6497 0.5913 0.5144
0.5144 0.4820 0.1023 0.3877 0.3632 0.3523 0.1650 0.1668 0.1748 0.1835
0.2006 0.2099 0.3315 0.3170 0.3059 0.2924 0.2733 0.2380 0.2529 0.2492
0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.88312597
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399809.69375291
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28408589
PAW double counting = 61961.86477803 -60341.48658528
entropy T*S EENTRO = 0.00248939
eigenvalues EBANDS = -2632.68614203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32794822 eV
energy without entropy = -417.33043761 energy(sigma->0) = -417.32877802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9218
total energy-change (2. order) :-0.5697005E-02 (-0.8289213E-05)
number of electron 674.0000015 magnetization -0.0207282
augmentation part 200.1608594 magnetization -0.0113042
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.231009 electrons x Angstroem
Tr[quadrupol] -14398.153990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001561 eV
added-field ion interaction 8.322631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54590E-02 rms(broyden)= 0.54588E-02
rms(prec ) = 0.76461E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3395
16.5414 8.9399 2.4079 2.4079 2.7734 2.7734 2.1834 2.1834 1.4074 1.0269
1.0269 0.8097 0.8097 0.7760 0.7760 0.7421 0.7421 0.6421 0.6421 0.5128
0.5128 0.4688 0.0996 0.4120 0.3735 0.3700 0.3389 0.1650 0.1668 0.1748
0.1833 0.2010 0.2056 0.3213 0.3059 0.2968 0.2781 0.2736 0.2380 0.2528
0.2499 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.97325110
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399810.76042350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28102774
PAW double counting = 61961.62780663 -60341.25216331
entropy T*S EENTRO = 0.00243663
eigenvalues EBANDS = -2630.70963324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33364523 eV
energy without entropy = -417.33608185 energy(sigma->0) = -417.33445744
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8733
total energy-change (2. order) :-0.2317449E-02 (-0.6066514E-05)
number of electron 674.0000015 magnetization 0.0026076
augmentation part 200.1605722 magnetization 0.0108298
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.224172 electrons x Angstroem
Tr[quadrupol] -14398.246175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001470 eV
added-field ion interaction 8.076323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24002E-02 rms(broyden)= 0.23995E-02
rms(prec ) = 0.25210E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3526
16.6040 9.6282 2.3964 2.3964 2.8811 2.8811 2.2031 2.2031 1.4438 0.8379
0.8379 1.0120 1.0120 0.8783 0.8783 0.8004 0.8004 0.6858 0.6858 0.5203
0.5203 0.4926 0.4926 0.0812 0.3946 0.3621 0.3621 0.1650 0.1668 0.1747
0.1832 0.3374 0.3200 0.2052 0.2017 0.3049 0.2940 0.2622 0.2379 0.2432
0.2519 0.2500 0.2735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.72703414
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399812.69761150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28230344
PAW double counting = 61961.68587810 -60341.31359385
entropy T*S EENTRO = 0.00248356
eigenvalues EBANDS = -2628.52650928
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33596268 eV
energy without entropy = -417.33844624 energy(sigma->0) = -417.33679053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8067
total energy-change (2. order) :-0.1504217E-02 (-0.4005921E-05)
number of electron 674.0000015 magnetization 0.0220341
augmentation part 200.1605967 magnetization 0.0242790
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.221004 electrons x Angstroem
Tr[quadrupol] -14398.278510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001429 eV
added-field ion interaction 7.962173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23607E-02 rms(broyden)= 0.23604E-02
rms(prec ) = 0.26622E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3703
17.0050 10.4843 2.9338 2.9338 2.3243 2.3243 2.2405 2.2405 1.5841 1.0864
1.0424 1.0424 0.8474 0.8474 0.9364 0.7831 0.7831 0.7063 0.7063 0.0744
0.5236 0.5236 0.4959 0.4959 0.4008 0.3714 0.3612 0.1650 0.1668 0.1746
0.1832 0.2046 0.2013 0.3390 0.3252 0.3200 0.3033 0.2949 0.2731 0.2614
0.2379 0.2432 0.2518 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.61292487
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399813.44461234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28220546
PAW double counting = 61961.36790643 -60340.99402970
entropy T*S EENTRO = 0.00248767
eigenvalues EBANDS = -2627.66840200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33746689 eV
energy without entropy = -417.33995457 energy(sigma->0) = -417.33829612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7761
total energy-change (2. order) :-0.1057653E-02 (-0.3222472E-05)
number of electron 674.0000015 magnetization 0.0267654
augmentation part 200.1606809 magnetization 0.0237634
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.219263 electrons x Angstroem
Tr[quadrupol] -14398.252768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001406 eV
added-field ion interaction 7.245267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14876E-02 rms(broyden)= 0.14873E-02
rms(prec ) = 0.15782E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2891
13.4552 8.9924 3.1776 2.6172 2.0584 2.0584 1.9278 1.9278 1.7496 1.1559
0.8130 0.8130 0.8912 0.8912 0.8130 0.6438 0.4989 0.4989 0.5554 0.5554
0.5745 0.0745 0.3946 0.3846 0.3487 0.3429 0.1649 0.1668 0.1746 0.1829
0.3148 0.2983 0.2846 0.2747 0.2733 0.2324 0.2543 0.2480 0.2381 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.89604123
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399813.69576564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28181187
PAW double counting = 61961.03410862 -60340.65732767
entropy T*S EENTRO = 0.00246744
eigenvalues EBANDS = -2626.70391311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33852455 eV
energy without entropy = -417.34099199 energy(sigma->0) = -417.33934703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6834
total energy-change (2. order) :-0.5235984E-03 (-0.1032401E-05)
number of electron 674.0000015 magnetization 0.0125594
augmentation part 200.1605912 magnetization 0.0080766
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.217841 electrons x Angstroem
Tr[quadrupol] -14398.266960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001388 eV
added-field ion interaction 7.198275 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14014E-02 rms(broyden)= 0.14011E-02
rms(prec ) = 0.15221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2867
13.5627 8.9194 3.3528 2.1204 2.1204 2.5880 2.0673 2.0673 1.7762 1.1672
0.8051 0.8051 0.9332 0.8532 0.8532 0.7225 0.6107 0.5743 0.5743 0.4949
0.4949 0.0766 0.4289 0.3925 0.3776 0.1649 0.1668 0.1746 0.1829 0.3487
0.3384 0.3156 0.2962 0.2846 0.2733 0.2648 0.2311 0.2382 0.2418 0.2485
0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.84906801
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399814.03117865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28221555
PAW double counting = 61961.02738981 -60340.64978660
entropy T*S EENTRO = 0.00247974
eigenvalues EBANDS = -2626.32328871
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33904814 eV
energy without entropy = -417.34152789 energy(sigma->0) = -417.33987473
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6601
total energy-change (2. order) :-0.4335381E-03 (-0.7340670E-06)
number of electron 674.0000015 magnetization 0.0002568
augmentation part 200.1607360 magnetization -0.0015951
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.216390 electrons x Angstroem
Tr[quadrupol] -14398.610414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001370 eV
added-field ion interaction 13.606644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10387E-02 rms(broyden)= 0.10384E-02
rms(prec ) = 0.13082E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2957
13.8925 8.8982 3.4366 2.1394 2.1394 2.6356 2.2313 2.2313 1.7776 1.1516
1.1516 0.8077 0.8077 0.8820 0.8820 0.8463 0.5985 0.5985 0.6107 0.4993
0.4993 0.0766 0.4943 0.3991 0.3848 0.1649 0.1668 0.1746 0.3614 0.1829
0.3444 0.3245 0.3142 0.2950 0.2836 0.2266 0.2733 0.2380 0.2417 0.2483
0.2454 0.2604
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.25745529
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399814.34229170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28233388
PAW double counting = 61960.98099296 -60340.60336909
entropy T*S EENTRO = 0.00246825
eigenvalues EBANDS = -2632.42112399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33948168 eV
energy without entropy = -417.34194993 energy(sigma->0) = -417.34030443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6252
total energy-change (2. order) :-0.4311847E-03 (-0.5643962E-06)
number of electron 674.0000015 magnetization -0.0037539
augmentation part 200.1607697 magnetization -0.0034402
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.215336 electrons x Angstroem
Tr[quadrupol] -14398.781404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001357 eV
added-field ion interaction 16.752754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96146E-03 rms(broyden)= 0.96114E-03
rms(prec ) = 0.12956E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3128
14.7156 8.8839 3.9131 2.1165 2.1165 2.4256 2.4256 2.2774 1.7666 1.3190
1.3190 0.8072 0.8072 0.8771 0.8618 0.8618 0.6409 0.6409 0.5743 0.5743
0.4943 0.4943 0.0765 0.4052 0.3912 0.3719 0.1649 0.1668 0.1746 0.1830
0.3485 0.3281 0.3237 0.2259 0.2936 0.2979 0.2817 0.2727 0.2599 0.2377
0.2400 0.2483 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.40357827
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399814.51709622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28260975
PAW double counting = 61961.04052874 -60340.66293729
entropy T*S EENTRO = 0.00248148
eigenvalues EBANDS = -2635.39313030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33991287 eV
energy without entropy = -417.34239435 energy(sigma->0) = -417.34074003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4604
total energy-change (2. order) :-0.3512173E-03 (-0.4413214E-06)
number of electron 674.0000015 magnetization -0.0004431
augmentation part 200.1608032 magnetization 0.0007567
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.214233 electrons x Angstroem
Tr[quadrupol] -14398.854722
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001343 eV
added-field ion interaction 17.945379 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50118E-03 rms(broyden)= 0.50057E-03
rms(prec ) = 0.68548E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3117
14.6934 9.0103 4.0474 2.1304 2.1304 2.5503 2.5503 2.2011 1.7308 1.3993
1.3993 0.8087 0.8087 0.9007 0.8780 0.8780 0.7334 0.6312 0.6107 0.5746
0.5746 0.4978 0.4978 0.0767 0.3938 0.3938 0.3600 0.1649 0.1668 0.1746
0.1828 0.3462 0.3297 0.3199 0.2907 0.2964 0.2212 0.2738 0.2633 0.2557
0.2354 0.2478 0.2448 0.2390
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.59621760
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399814.73873464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28261280
PAW double counting = 61961.05998020 -60340.68287849
entropy T*S EENTRO = 0.00247635
eigenvalues EBANDS = -2636.36399063
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34026408 eV
energy without entropy = -417.34274044 energy(sigma->0) = -417.34108954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4058
total energy-change (2. order) :-0.1391459E-03 (-0.1932795E-06)
number of electron 674.0000015 magnetization 0.0017339
augmentation part 200.1607847 magnetization 0.0021132
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.213902 electrons x Angstroem
Tr[quadrupol] -14398.858586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001339 eV
added-field ion interaction 17.917631 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24202E-03 rms(broyden)= 0.24077E-03
rms(prec ) = 0.31702E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1333
9.7758 5.5215 3.9575 2.3547 2.2942 1.7000 1.7000 1.7001 1.4918 1.4918
0.7686 0.7686 1.0165 0.9323 0.9323 0.8934 0.7038 0.6302 0.6302 0.5978
0.0563 0.4763 0.4095 0.3781 0.1648 0.1668 0.1811 0.3489 0.3410 0.3287
0.3287 0.2999 0.2775 0.2729 0.2292 0.2517 0.2445 0.2445 0.2354 0.2354
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.56847377
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399814.85194680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28280741
PAW double counting = 61961.08230140 -60340.70521294
entropy T*S EENTRO = 0.00248019
eigenvalues EBANDS = -2636.22335898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34040323 eV
energy without entropy = -417.34288342 energy(sigma->0) = -417.34122996
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3358
total energy-change (2. order) :-0.6803353E-04 (-0.9427787E-07)
number of electron 674.0000015 magnetization -0.0006708
augmentation part 200.1607385 magnetization -0.0007766
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.213647 electrons x Angstroem
Tr[quadrupol] -14398.861811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001335 eV
added-field ion interaction 17.896278 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20838E-03 rms(broyden)= 0.20695E-03
rms(prec ) = 0.24428E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1367
9.8526 5.3752 4.0937 2.5205 2.3508 1.7365 1.7365 1.8306 1.6940 1.2646
1.2646 0.7699 0.7699 0.9648 0.9648 0.9241 0.6675 0.6675 0.6519 0.0550
0.5922 0.5694 0.4277 0.4026 0.1648 0.1667 0.1811 0.3660 0.3400 0.3400
0.3229 0.3229 0.2993 0.2147 0.2738 0.2683 0.2261 0.2350 0.2486 0.2427
0.2446
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.54712314
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399814.95445574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28304737
PAW double counting = 61961.10473854 -60340.72776587
entropy T*S EENTRO = 0.00247644
eigenvalues EBANDS = -2636.09968785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34047126 eV
energy without entropy = -417.34294771 energy(sigma->0) = -417.34129675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3463
total energy-change (2. order) :-0.6645909E-04 (-0.7755134E-07)
number of electron 674.0000015 magnetization -0.0003126
augmentation part 200.1607504 magnetization 0.0000585
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.213448 electrons x Angstroem
Tr[quadrupol] -14398.831607
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001333 eV
added-field ion interaction 17.242728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15216E-03 rms(broyden)= 0.15021E-03
rms(prec ) = 0.17186E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1330
9.8684 5.4316 4.2266 2.5959 2.4110 1.7360 1.7360 1.9162 1.6915 1.3170
1.3170 0.7751 0.7751 0.9541 0.9541 0.9340 0.7066 0.7066 0.0550 0.6251
0.5902 0.5902 0.4429 0.4025 0.3924 0.3743 0.1669 0.1648 0.1811 0.1971
0.3404 0.3283 0.3283 0.3163 0.2995 0.2262 0.2737 0.2668 0.2350 0.2486
0.2426 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.89357607
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399815.01766278
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28306495
PAW double counting = 61961.06560625 -60340.68865942
entropy T*S EENTRO = 0.00247991
eigenvalues EBANDS = -2635.38299542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34053772 eV
energy without entropy = -417.34301764 energy(sigma->0) = -417.34136436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2905
total energy-change (2. order) :-0.1934835E-04 (-0.3777326E-07)
number of electron 674.0000015 magnetization -0.0009266
augmentation part 200.1607519 magnetization -0.0006471
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.213298 electrons x Angstroem
Tr[quadrupol] -14398.801354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001331 eV
added-field ion interaction 16.594201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91971E-04 rms(broyden)= 0.88703E-04
rms(prec ) = 0.10519E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1388
10.0333 4.7859 4.7859 2.9583 2.4172 1.7591 1.7591 2.0415 1.7681 1.2678
1.2678 0.7741 0.7741 0.9729 0.9729 0.9750 0.7954 0.7954 0.6388 0.6388
0.5933 0.5787 0.0553 0.4223 0.4027 0.1648 0.1668 0.1810 0.1810 0.3677
0.3444 0.3328 0.3328 0.3278 0.3072 0.2245 0.2936 0.2736 0.2660 0.2350
0.2486 0.2421 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.24505103
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399815.07803354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28317926
PAW double counting = 61961.05023413 -60340.67335074
entropy T*S EENTRO = 0.00247904
eigenvalues EBANDS = -2634.67416896
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34055707 eV
energy without entropy = -417.34303611 energy(sigma->0) = -417.34138342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2810
total energy-change (2. order) :-0.2106029E-04 (-0.2102220E-07)
number of electron 674.0000015 magnetization -0.0008045
augmentation part 200.1607598 magnetization -0.0004232
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.213238 electrons x Angstroem
Tr[quadrupol] -14398.769133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001330 eV
added-field ion interaction 15.953304 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12626E-03 rms(broyden)= 0.12390E-03
rms(prec ) = 0.14722E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1442
10.1252 4.7699 4.7128 3.3046 2.4408 1.8335 1.8335 2.0451 1.7711 1.3014
1.3014 1.2629 0.9859 0.9859 0.7722 0.7722 0.8816 0.7273 0.7273 0.0544
0.5941 0.5941 0.6050 0.4691 0.4119 0.3984 0.1649 0.1666 0.1723 0.1807
0.3597 0.3449 0.3297 0.3297 0.3164 0.3006 0.2187 0.2740 0.2696 0.2643
0.2350 0.2486 0.2422 0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.60415459
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399815.09079806
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28313861
PAW double counting = 61961.02357330 -60340.64669159
entropy T*S EENTRO = 0.00248015
eigenvalues EBANDS = -2634.02048784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34057813 eV
energy without entropy = -417.34305829 energy(sigma->0) = -417.34140485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2680
total energy-change (2. order) :-0.1038826E-04 (-0.1736982E-07)
number of electron 674.0000015 magnetization -0.0008692
augmentation part 200.1607551 magnetization -0.0005854
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.213122 electrons x Angstroem
Tr[quadrupol] -14398.769687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001329 eV
added-field ion interaction 15.944676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10887E-03 rms(broyden)= 0.10613E-03
rms(prec ) = 0.14148E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2460
10.5109 7.7819 4.5558 3.2690 2.3817 1.9695 1.7890 1.7890 1.6330 1.1311
1.0205 1.0205 0.9038 0.7746 0.7746 0.6634 0.6634 0.5280 0.5280 0.5855
0.0443 0.5220 0.4171 0.3783 0.3783 0.1650 0.1660 0.1776 0.3360 0.3333
0.3155 0.3047 0.2970 0.2210 0.2739 0.2324 0.2636 0.2508 0.2449 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.59552834
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399815.11832225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28318929
PAW double counting = 61961.00289109 -60340.62598848
entropy T*S EENTRO = 0.00247915
eigenvalues EBANDS = -2633.98441838
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34058852 eV
energy without entropy = -417.34306768 energy(sigma->0) = -417.34141491
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2388
total energy-change (2. order) :-0.4591930E-05 (-0.1022344E-07)
number of electron 674.0000015 magnetization -0.0008692
augmentation part 200.1607551 magnetization -0.0005854
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.213053 electrons x Angstroem
Tr[quadrupol] -14398.738364
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001328 eV
added-field ion interaction 15.303830 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.95468335
Ewald energy TEWEN = 349984.55341940
-Hartree energ DENC = -399815.14868888
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28325170
PAW double counting = 61960.98638961 -60340.60946808
entropy T*S EENTRO = 0.00247910
eigenvalues EBANDS = -2633.31329263
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34059311 eV
energy without entropy = -417.34307222 energy(sigma->0) = -417.34141948
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0165 2 -74.0153 3 -74.0175 4 -74.0138 5 -74.0107
6 -73.9959 7 -74.0140 8 -74.0107 9 -73.9974 10 -74.0115
11 -74.0143 12 -74.0128 13 -73.9969 14 -74.0108 15 -74.0109
16 -73.9953 17 -74.5240 18 -74.5165 19 -74.5246 20 -74.5084
21 -74.5223 22 -74.5092 23 -74.5180 24 -74.4883 25 -74.5229
26 -74.5254 27 -74.5103 28 -74.4949 29 -74.5377 30 -74.5328
31 -74.4909 32 -74.5336 33 -74.4913 34 -74.4843 35 -74.5052
36 -74.4955 37 -74.4927 38 -74.4981 39 -74.4989 40 -74.4925
41 -74.4928 42 -74.5013 43 -74.4988 44 -74.4980 45 -74.4961
46 -74.5021 47 -74.4980 48 -74.4904 49 -74.0308 50 -73.9658
51 -74.3018 52 -73.9736 53 -73.9678 54 -73.9880 55 -73.9624
56 -74.0035 57 -73.9672 58 -73.9677 59 -73.9840 60 -73.9977
61 -73.9969 62 -73.9817 63 -74.0041 64 -73.9964 65 -41.5024
66 -41.2968 67 -40.1201 68 -40.8207 69 -78.1421 70 -77.3352
71 -75.7200 72 -76.0269 73 -94.2432
E-fermi : -0.3279 XC(G=0): -5.1610 alpha+bet : -5.3611
Fermi energy: -0.3279051896
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0330 1.00000
2 -22.4101 1.00000
3 -21.6969 1.00000
4 -20.2253 1.00000
5 -10.4852 1.00000
6 -10.2162 1.00000
7 -9.9562 1.00000
8 -9.7349 1.00000
9 -8.5983 1.00000
10 -8.1260 1.00000
11 -8.1211 1.00000
12 -8.1204 1.00000
13 -8.1168 1.00000
14 -8.1100 1.00000
15 -8.1092 1.00000
16 -7.7283 1.00000
17 -7.4691 1.00000
18 -7.4221 1.00000
19 -7.2102 1.00000
20 -7.1860 1.00000
21 -7.1820 1.00000
22 -7.1179 1.00000
23 -7.0429 1.00000
24 -7.0395 1.00000
25 -7.0386 1.00000
26 -7.0287 1.00000
27 -7.0269 1.00000
28 -7.0258 1.00000
29 -7.0238 1.00000
30 -7.0225 1.00000
31 -6.8430 1.00000
32 -6.5810 1.00000
33 -6.5779 1.00000
34 -6.5695 1.00000
35 -6.2853 1.00000
36 -6.2791 1.00000
37 -6.2784 1.00000
38 -6.2756 1.00000
39 -6.2749 1.00000
40 -6.2735 1.00000
41 -6.2724 1.00000
42 -6.2690 1.00000
43 -6.2688 1.00000
44 -6.2667 1.00000
45 -6.2658 1.00000
46 -6.2644 1.00000
47 -6.2618 1.00000
48 -6.2613 1.00000
49 -6.2568 1.00000
50 -6.1799 1.00000
51 -6.1738 1.00000
52 -6.1711 1.00000
53 -6.1396 1.00000
54 -6.1288 1.00000
55 -6.1180 1.00000
56 -6.1138 1.00000
57 -6.1102 1.00000
58 -6.1069 1.00000
59 -6.0445 1.00000
60 -6.0323 1.00000
61 -5.9257 1.00000
62 -5.9158 1.00000
63 -5.9115 1.00000
64 -5.9091 1.00000
65 -5.9060 1.00000
66 -5.8969 1.00000
67 -5.8149 1.00000
68 -5.7939 1.00000
69 -5.7912 1.00000
70 -5.7874 1.00000
71 -5.7853 1.00000
72 -5.7840 1.00000
73 -5.7231 1.00000
74 -5.4466 1.00000
75 -5.4396 1.00000
76 -5.4373 1.00000
77 -5.4360 1.00000
78 -5.4347 1.00000
79 -5.4321 1.00000
80 -5.3724 1.00000
81 -5.3505 1.00000
82 -5.3455 1.00000
83 -5.2914 1.00000
84 -5.2846 1.00000
85 -5.2811 1.00000
86 -5.2810 1.00000
87 -5.2802 1.00000
88 -5.2587 1.00000
89 -5.2453 1.00000
90 -5.2446 1.00000
91 -5.2402 1.00000
92 -5.2373 1.00000
93 -5.2330 1.00000
94 -5.2300 1.00000
95 -4.9591 1.00000
96 -4.8472 1.00000
97 -4.8352 1.00000
98 -4.8325 1.00000
99 -4.8290 1.00000
100 -4.8235 1.00000
101 -4.7996 1.00000
102 -4.7812 1.00000
103 -4.7801 1.00000
104 -4.7746 1.00000
105 -4.7727 1.00000
106 -4.7700 1.00000
107 -4.7694 1.00000
108 -4.7675 1.00000
109 -4.7632 1.00000
110 -4.7630 1.00000
111 -4.7596 1.00000
112 -4.7553 1.00000
113 -4.7130 1.00000
114 -4.6339 1.00000
115 -4.6287 1.00000
116 -4.6246 1.00000
117 -4.6222 1.00000
118 -4.6204 1.00000
119 -4.5555 1.00000
120 -4.3556 1.00000
121 -4.3448 1.00000
122 -4.3430 1.00000
123 -4.3392 1.00000
124 -4.3335 1.00000
125 -4.3322 1.00000
126 -4.3288 1.00000
127 -4.3257 1.00000
128 -4.3137 1.00000
129 -4.2575 1.00000
130 -4.2408 1.00000
131 -4.2346 1.00000
132 -4.2203 1.00000
133 -4.1895 1.00000
134 -4.1844 1.00000
135 -4.1752 1.00000
136 -4.1730 1.00000
137 -4.1699 1.00000
138 -4.1682 1.00000
139 -4.1365 1.00000
140 -4.0329 1.00000
141 -4.0255 1.00000
142 -4.0212 1.00000
143 -4.0184 1.00000
144 -4.0164 1.00000
145 -4.0125 1.00000
146 -4.0084 1.00000
147 -4.0039 1.00000
148 -3.9875 1.00000
149 -3.9010 1.00000
150 -3.8989 1.00000
151 -3.8012 1.00000
152 -3.7975 1.00000
153 -3.7932 1.00000
154 -3.7911 1.00000
155 -3.7867 1.00000
156 -3.7706 1.00000
157 -3.7198 1.00000
158 -3.7127 1.00000
159 -3.7091 1.00000
160 -3.5615 1.00000
161 -3.5470 1.00000
162 -3.5466 1.00000
163 -3.5440 1.00000
164 -3.5413 1.00000
165 -3.5326 1.00000
166 -3.4688 1.00000
167 -3.4566 1.00000
168 -3.4509 1.00000
169 -3.4484 1.00000
170 -3.4381 1.00000
171 -3.4326 1.00000
172 -3.4288 1.00000
173 -3.4265 1.00000
174 -3.3832 1.00000
175 -3.3797 1.00000
176 -3.3681 1.00000
177 -3.3606 1.00000
178 -3.3562 1.00000
179 -3.3543 1.00000
180 -3.3515 1.00000
181 -3.3510 1.00000
182 -3.3481 1.00000
183 -3.3461 1.00000
184 -3.3455 1.00000
185 -3.3447 1.00000
186 -3.3422 1.00000
187 -3.3380 1.00000
188 -3.3348 1.00000
189 -3.3310 1.00000
190 -3.3305 1.00000
191 -3.3277 1.00000
192 -3.3242 1.00000
193 -3.3089 1.00000
194 -3.2147 1.00000
195 -3.2112 1.00000
196 -3.2036 1.00000
197 -3.2016 1.00000
198 -3.1974 1.00000
199 -3.1955 1.00000
200 -3.1534 1.00000
201 -3.1503 1.00000
202 -3.1467 1.00000
203 -3.1355 1.00000
204 -3.1286 1.00000
205 -3.1183 1.00000
206 -3.0947 1.00000
207 -3.0724 1.00000
208 -3.0534 1.00000
209 -3.0518 1.00000
210 -3.0406 1.00000
211 -3.0261 1.00000
212 -3.0243 1.00000
213 -3.0211 1.00000
214 -3.0050 1.00000
215 -2.9786 1.00000
216 -2.9326 1.00000
217 -2.6506 1.00000
218 -2.6460 1.00000
219 -2.6441 1.00000
220 -2.6431 1.00000
221 -2.6403 1.00000
222 -2.6342 1.00000
223 -2.5943 1.00000
224 -2.5672 1.00000
225 -2.5651 1.00000
226 -2.5624 1.00000
227 -2.5597 1.00000
228 -2.5592 1.00000
229 -2.5553 1.00000
230 -2.5347 1.00000
231 -2.5308 1.00000
232 -2.5262 1.00000
233 -2.4601 1.00000
234 -2.4506 1.00000
235 -2.4259 1.00000
236 -2.3810 1.00000
237 -2.3767 1.00000
238 -2.3703 1.00000
239 -2.3691 1.00000
240 -2.3662 1.00000
241 -2.3567 1.00000
242 -2.2875 1.00000
243 -2.2723 1.00000
244 -2.2678 1.00000
245 -2.2635 1.00000
246 -2.2610 1.00000
247 -2.1682 1.00000
248 -2.0039 1.00000
249 -1.9962 1.00000
250 -1.9933 1.00000
251 -1.9747 1.00000
252 -1.9738 1.00000
253 -1.9723 1.00000
254 -1.9295 1.00000
255 -1.9140 1.00000
256 -1.9088 1.00000
257 -1.8973 1.00000
258 -1.8846 1.00000
259 -1.8806 1.00000
260 -1.8791 1.00000
261 -1.8778 1.00000
262 -1.8510 1.00000
263 -1.8490 1.00000
264 -1.8473 1.00000
265 -1.8451 1.00000
266 -1.8433 1.00000
267 -1.8387 1.00000
268 -1.7626 1.00000
269 -1.7000 1.00000
270 -1.6915 1.00000
271 -1.6901 1.00000
272 -1.6763 1.00000
273 -1.6597 1.00000
274 -1.6578 1.00000
275 -1.6183 1.00000
276 -1.6076 1.00000
277 -1.6025 1.00000
278 -1.5990 1.00000
279 -1.5815 1.00000
280 -1.5631 1.00000
281 -1.5552 1.00000
282 -1.5485 1.00000
283 -1.5448 1.00000
284 -1.5412 1.00000
285 -1.5398 1.00000
286 -1.5332 1.00000
287 -1.5076 1.00000
288 -1.4086 1.00000
289 -1.4081 1.00000
290 -1.3948 1.00000
291 -1.3925 1.00000
292 -1.3887 1.00000
293 -1.3870 1.00000
294 -1.3634 1.00000
295 -1.2941 1.00000
296 -1.2899 1.00000
297 -1.2777 1.00000
298 -1.0999 1.00000
299 -1.0945 1.00000
300 -1.0699 1.00000
301 -0.9005 1.00000
302 -0.8917 1.00000
303 -0.8708 1.00000
304 -0.8649 1.00000
305 -0.8623 1.00000
306 -0.8588 1.00000
307 -0.8152 1.00000
308 -0.8129 1.00000
309 -0.7819 1.00000
310 -0.6746 1.00000
311 -0.6683 1.00000
312 -0.6643 1.00000
313 -0.6590 1.00000
314 -0.6563 1.00000
315 -0.5914 1.00000
316 -0.5624 1.00000
317 -0.5528 1.00000
318 -0.4909 1.00002
319 -0.4667 1.00031
320 -0.4647 1.00038
321 -0.4573 1.00078
322 -0.3600 0.93764
323 -0.3497 0.83263
324 -0.3053 0.15769
325 -0.3023 0.12356
326 -0.2885 0.01319
327 -0.2872 0.00655
328 -0.2858 0.00006
329 -0.2834 -0.00979
330 -0.2832 -0.01052
331 -0.2797 -0.02109
332 -0.2772 -0.02661
333 -0.2765 -0.02775
334 -0.2751 -0.02995
335 -0.2568 -0.03093
336 -0.2415 -0.01733
337 -0.2386 -0.01500
338 -0.2360 -0.01298
339 -0.0859 -0.00000
340 -0.0817 -0.00000
341 -0.0695 -0.00000
342 -0.0617 -0.00000
343 -0.0597 -0.00000
344 -0.0572 -0.00000
345 -0.0533 -0.00000
346 -0.0531 -0.00000
347 -0.0355 -0.00000
348 -0.0341 -0.00000
349 -0.0297 -0.00000
350 -0.0261 -0.00000
351 -0.0235 -0.00000
352 -0.0210 -0.00000
353 0.1125 -0.00000
354 0.2358 -0.00000
355 0.2382 -0.00000
356 0.2430 -0.00000
357 0.2634 -0.00000
358 0.2649 -0.00000
359 0.2750 -0.00000
360 0.3747 -0.00000
361 0.6088 -0.00000
362 0.6130 -0.00000
363 0.6653 -0.00000
364 1.7232 0.00000
365 1.7247 0.00000
366 1.7264 0.00000
367 1.7287 0.00000
368 1.7300 0.00000
369 1.7305 0.00000
370 1.9072 0.00000
371 2.0110 0.00000
372 2.0375 0.00000
373 2.0482 0.00000
374 2.0614 0.00000
375 2.0648 0.00000
376 2.0735 0.00000
377 2.0784 0.00000
378 2.1593 0.00000
379 2.2398 0.00000
380 2.2453 0.00000
381 2.2521 0.00000
382 2.2620 0.00000
383 2.2687 0.00000
384 2.2813 0.00000
385 2.3246 0.00000
386 2.3973 0.00000
387 2.4071 0.00000
388 2.4408 0.00000
389 2.7413 0.00000
390 2.7478 0.00000
391 2.7535 0.00000
392 3.3497 0.00000
393 3.3736 0.00000
394 3.3782 0.00000
395 3.3858 0.00000
396 3.4006 0.00000
397 3.4862 0.00000
398 4.0803 0.00000
399 4.1776 0.00000
400 4.2577 0.00000
401 4.3575 0.00000
402 4.3822 0.00000
403 4.4490 0.00000
404 4.6503 0.00000
405 5.1045 0.00000
406 5.1820 0.00000
407 5.2006 0.00000
408 5.2166 0.00000
409 5.2389 0.00000
410 5.2575 0.00000
411 5.2653 0.00000
412 5.3381 0.00000
413 5.4440 0.00000
414 5.5933 0.00000
415 5.6304 0.00000
416 5.6930 0.00000
417 5.7354 0.00000
418 5.7655 0.00000
419 5.7897 0.00000
420 5.9168 0.00000
421 5.9450 0.00000
422 6.0321 0.00000
423 6.0800 0.00000
424 6.2019 0.00000
425 6.2473 0.00000
426 6.2908 0.00000
427 6.3145 0.00000
428 6.3605 0.00000
429 6.3825 0.00000
430 6.5217 0.00000
431 6.6963 0.00000
432 6.7935 0.00000
433 6.8037 0.00000
434 6.8548 0.00000
435 6.8859 0.00000
436 6.9365 0.00000
437 7.0175 0.00000
438 7.0428 0.00000
439 7.0536 0.00000
440 7.0600 0.00000
441 7.1237 0.00000
442 7.1765 0.00000
443 7.2364 0.00000
444 7.2867 0.00000
445 7.3568 0.00000
446 7.4072 0.00000
447 7.4468 0.00000
448 7.4981 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.0328 1.00000
2 -22.4100 1.00000
3 -21.6967 1.00000
4 -20.2252 1.00000
5 -10.4850 1.00000
6 -10.2161 1.00000
7 -9.7373 1.00000
8 -9.7102 1.00000
9 -9.0330 1.00000
10 -8.4254 1.00000
11 -8.4221 1.00000
12 -8.3588 1.00000
13 -7.7691 1.00000
14 -7.6782 1.00000
15 -7.5337 1.00000
16 -7.5313 1.00000
17 -7.4029 1.00000
18 -7.2316 1.00000
19 -7.2195 1.00000
20 -7.1958 1.00000
21 -7.1906 1.00000
22 -7.1874 1.00000
23 -7.0333 1.00000
24 -7.0152 1.00000
25 -6.9615 1.00000
26 -6.9242 1.00000
27 -6.8563 1.00000
28 -6.8524 1.00000
29 -6.8112 1.00000
30 -6.7922 1.00000
31 -6.7837 1.00000
32 -6.6885 1.00000
33 -6.6756 1.00000
34 -6.6452 1.00000
35 -6.5753 1.00000
36 -6.5698 1.00000
37 -6.5537 1.00000
38 -6.4662 1.00000
39 -6.4545 1.00000
40 -6.4502 1.00000
41 -6.4316 1.00000
42 -6.4265 1.00000
43 -6.3253 1.00000
44 -6.3200 1.00000
45 -6.3031 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
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) -37.67540
E6 (eV) : -19.9056
E8 (eV) : -17.7698
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385576.14386384815.47255************ -197.37634 345.87229 156.80014
Hartree395722.02038395126.15421************ -74.71927 228.69596 185.27400
E(xc) -2991.42047 -2992.16151 -3010.80949 -0.50352 0.44364 -0.18691
Local ************************799264.49048 244.54837 -567.07649 -352.44055
n-local 311.37320 310.82463 249.47325 -0.45683 0.67931 -0.86475
augment 3336.10756 3337.39554 3448.95195 1.37587 -0.88727 0.65387
Kinetic 9857.22038 9863.16526 10169.16098 27.45861 -7.72764 11.89824
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64554 -39.58104 -26.57273 -0.00036 -0.01918 -0.03420
-------------------------------------------------------------------------------------
Total -64.68837 -63.55696 8.06625 0.32654 -0.01937 1.09984
in kB -33.51226 -32.92613 4.17878 0.16917 -0.01004 0.56978
external pressure = -20.75 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.616E+00 0.375E+00 0.287E+04 -.588E+00 -.371E+00 -.287E+04 -.210E-01 -.952E-02 -.117E+01 -.498E-03 0.585E-04 -.934E-03
0.815E+00 0.143E+00 0.287E+04 -.815E+00 -.138E+00 -.287E+04 -.414E-02 -.275E-02 -.110E+01 -.233E-03 -.224E-03 -.103E-02
0.485E+00 -.171E-01 0.105E+04 -.489E+00 0.205E-05 -.105E+04 0.652E-03 -.819E-02 -.273E+00 -.668E-05 -.556E-05 -.381E-02
-.186E+01 -.538E+00 0.105E+04 0.188E+01 0.544E+00 -.105E+04 -.608E-02 -.141E-02 -.258E+00 0.922E-04 -.289E-05 -.369E-02
-.182E+01 -.135E+01 0.105E+04 0.181E+01 0.136E+01 -.105E+04 0.866E-02 -.160E-01 -.213E+00 0.147E-03 0.584E-05 -.352E-02
0.236E+01 0.335E+00 0.105E+04 -.235E+01 -.347E+00 -.105E+04 0.380E-01 -.288E-01 -.135E+00 0.134E-03 -.178E-03 -.405E-02
0.387E+00 0.191E+01 0.105E+04 -.417E+00 -.189E+01 -.105E+04 0.139E-01 -.240E-01 -.267E+00 -.776E-04 0.290E-03 -.365E-02
0.309E+01 0.188E+01 0.105E+04 -.310E+01 -.185E+01 -.105E+04 -.128E-01 0.148E-01 -.153E+00 0.766E-04 -.353E-04 -.395E-02
-.136E-01 -.391E+00 0.105E+04 0.286E-01 0.424E+00 -.105E+04 0.315E-02 -.314E-01 -.266E+00 0.939E-04 0.328E-03 -.384E-02
-.156E+01 -.330E+00 0.105E+04 0.163E+01 0.378E+00 -.105E+04 0.131E-01 -.825E-02 -.252E+00 0.218E-03 -.132E-04 -.401E-02
-.262E+01 -.928E+00 0.106E+04 0.261E+01 0.955E+00 -.106E+04 0.175E-01 -.172E-01 -.279E+00 -.225E-06 0.411E-04 -.329E-02
-.696E+00 -.308E+01 0.106E+04 0.701E+00 0.307E+01 -.106E+04 0.663E-02 0.125E-01 -.289E+00 -.222E-03 0.531E-04 -.345E-02
0.205E+01 -.554E+00 0.106E+04 -.207E+01 0.544E+00 -.106E+04 -.241E-01 -.210E-01 -.166E+00 -.224E-03 -.186E-03 -.357E-02
0.189E+01 -.154E+00 0.105E+04 -.190E+01 0.103E+00 -.105E+04 0.483E-02 -.237E-01 -.266E+00 0.829E-04 -.488E-04 -.363E-02
-.288E+01 0.190E+01 0.105E+04 0.287E+01 -.189E+01 -.105E+04 0.276E-01 -.357E-01 -.295E+00 0.183E-03 -.652E-04 -.344E-02
-.329E+00 0.148E+01 0.105E+04 0.324E+00 -.146E+01 -.105E+04 0.179E-01 -.120E-01 -.270E+00 -.522E-04 -.523E-04 -.340E-02
0.109E+01 0.232E+01 0.106E+04 -.115E+01 -.229E+01 -.106E+04 0.445E-03 -.975E-02 -.273E+00 -.478E-03 -.101E-03 -.341E-02
-.211E+00 -.119E+01 0.105E+04 0.224E+00 0.120E+01 -.105E+04 -.888E-02 -.273E-02 -.278E+00 0.359E-04 -.322E-04 -.353E-02
0.166E+01 0.120E+02 -.759E+03 -.188E+01 -.118E+02 0.759E+03 0.230E+00 -.118E+00 0.140E+00 0.173E-03 -.124E-03 -.423E-02
0.111E+02 -.118E+02 -.773E+03 -.111E+02 0.116E+02 0.773E+03 0.246E-02 0.187E+00 0.206E+00 0.403E-03 0.113E-03 -.422E-02
0.151E+02 0.772E+01 -.786E+03 -.149E+02 -.756E+01 0.786E+03 -.269E+00 -.164E+00 0.800E-01 0.235E-03 -.192E-03 -.433E-02
0.578E+01 -.469E+01 -.780E+03 -.575E+01 0.469E+01 0.779E+03 -.264E-01 -.182E-02 0.460E+00 -.224E-03 0.731E-04 -.420E-02
-.203E+01 0.135E+02 -.776E+03 0.208E+01 -.135E+02 0.775E+03 -.466E-01 -.295E-01 0.546E+00 -.801E-04 0.140E-03 -.400E-02
-.650E+00 -.622E-01 -.789E+03 0.666E+00 0.613E-01 0.788E+03 -.875E-02 0.824E-02 0.479E+00 -.169E-03 0.157E-03 -.397E-02
0.407E+01 0.108E+02 -.777E+03 -.407E+01 -.108E+02 0.777E+03 -.358E-02 -.451E-02 0.457E+00 0.264E-03 0.224E-04 -.409E-02
0.470E+01 -.454E+01 -.782E+03 -.465E+01 0.453E+01 0.781E+03 -.447E-01 0.102E-01 0.543E+00 0.218E-03 0.276E-03 -.403E-02
-.105E+02 -.688E+01 -.779E+03 0.105E+02 0.687E+01 0.779E+03 0.990E-02 -.551E-02 0.466E+00 -.180E-03 0.762E-04 -.400E-02
-.124E+02 0.815E+01 -.757E+03 0.124E+02 -.821E+01 0.757E+03 0.739E-03 0.658E-01 0.558E+00 -.203E-03 -.113E-04 -.394E-02
-.623E+01 -.117E+02 -.751E+03 0.621E+01 0.117E+02 0.751E+03 0.203E-01 -.107E-01 0.434E+00 0.168E-05 0.490E-05 -.393E-02
-.343E+01 0.357E+01 -.778E+03 0.346E+01 -.360E+01 0.778E+03 -.347E-01 0.307E-01 0.548E+00 -.191E-03 -.170E-04 -.417E-02
-.509E+01 -.802E+01 -.784E+03 0.509E+01 0.800E+01 0.784E+03 -.987E-02 0.238E-01 0.469E+00 -.592E-05 -.149E-03 -.380E-02
0.182E+01 0.136E+01 -.783E+03 -.186E+01 -.132E+01 0.783E+03 0.353E-01 -.356E-01 0.538E+00 -.125E-03 -.198E-03 -.407E-02
0.996E+00 -.127E+02 -.774E+03 -.106E+01 0.127E+02 0.774E+03 0.622E-01 -.130E-01 0.560E+00 -.432E-04 0.102E-04 -.396E-02
-.395E+01 0.399E+01 -.792E+03 0.394E+01 -.399E+01 0.792E+03 0.140E-01 0.922E-02 0.393E+00 -.619E-04 -.184E-03 -.389E-02
-.385E+02 0.205E+02 -.243E+04 0.390E+02 -.205E+02 0.243E+04 -.514E+00 0.533E-01 0.783E+00 0.470E-04 -.508E-04 -.170E-02
0.439E+01 0.777E+02 -.256E+04 -.420E+01 -.780E+02 0.256E+04 -.207E+00 0.360E+00 0.969E+00 0.114E-03 -.172E-03 -.151E-02
0.586E+02 0.187E+02 -.244E+04 -.588E+02 -.188E+02 0.244E+04 0.109E+00 0.104E+00 0.199E+01 0.236E-03 -.121E-03 -.138E-02
-.314E+02 0.520E+02 -.260E+04 0.314E+02 -.521E+02 0.260E+04 -.189E-02 0.187E-01 0.693E+00 -.442E-04 -.203E-03 -.140E-02
0.106E+02 -.814E+02 -.253E+04 -.104E+02 0.818E+02 0.253E+04 -.197E+00 -.406E+00 0.803E+00 0.172E-03 0.239E-03 -.162E-02
0.485E+01 -.211E+02 -.263E+04 -.486E+01 0.211E+02 0.263E+04 0.162E-01 0.142E-01 0.923E+00 0.597E-04 0.163E-03 -.136E-02
0.421E+02 -.470E+02 -.259E+04 -.422E+02 0.472E+02 0.259E+04 0.146E+00 -.250E+00 0.729E+00 0.813E-04 0.330E-03 -.126E-02
0.146E+01 0.117E+02 -.263E+04 -.146E+01 -.118E+02 0.263E+04 -.703E-02 0.238E-01 0.938E+00 -.208E-05 0.221E-03 -.126E-02
0.321E+02 0.404E+02 -.260E+04 -.323E+02 -.408E+02 0.260E+04 0.207E+00 0.382E+00 0.120E+01 0.650E-04 -.362E-03 -.121E-02
0.355E+02 0.666E+01 -.260E+04 -.359E+02 -.664E+01 0.259E+04 0.393E+00 -.210E-01 0.105E+01 -.140E-03 -.108E-03 -.124E-02
-.612E+01 0.163E+02 -.263E+04 0.612E+01 -.163E+02 0.263E+04 0.339E-02 -.484E-02 0.972E+00 -.138E-03 -.306E-03 -.128E-02
-.520E+02 0.982E+01 -.258E+04 0.521E+02 -.982E+01 0.258E+04 -.551E-01 -.633E-02 0.828E+00 -.166E-03 0.278E-04 -.149E-02
-.544E+01 0.270E+01 -.263E+04 0.544E+01 -.277E+01 0.263E+04 -.292E-02 0.703E-01 0.980E+00 -.648E-04 0.125E-04 -.128E-02
-.434E+02 -.551E+02 -.257E+04 0.434E+02 0.551E+02 0.257E+04 -.130E-02 0.282E-01 0.568E+00 0.105E-04 0.151E-03 -.155E-02
-.806E+00 -.311E+02 -.262E+04 0.833E+00 0.310E+02 0.262E+04 -.246E-01 0.289E-01 0.949E+00 0.665E-05 -.381E-04 -.134E-02
-.105E+02 -.203E+02 -.262E+04 0.105E+02 0.203E+02 0.262E+04 0.378E-01 -.200E-02 0.975E+00 -.264E-03 0.231E-03 -.133E-02
-.445E+02 0.921E+02 -.270E+03 0.483E+02 -.994E+02 0.269E+03 -.366E+01 0.723E+01 0.156E+01 0.619E-05 -.421E-04 0.113E-03
-.455E+02 -.654E+02 -.246E+03 0.494E+02 0.714E+02 0.240E+03 -.362E+01 -.567E+01 0.463E+01 0.942E-05 0.538E-05 0.921E-04
-.359E+02 0.522E+00 -.315E+03 0.429E+02 -.652E-01 0.317E+03 -.701E+01 -.428E+00 -.201E+01 0.173E-04 -.187E-04 0.124E-03
0.567E+02 -.766E+02 -.326E+03 -.606E+02 0.837E+02 0.328E+03 0.391E+01 -.711E+01 -.170E+01 -.436E-04 0.330E-04 0.145E-03
0.645E+01 0.300E+02 -.167E+04 -.356E+02 -.233E+02 0.170E+04 0.284E+02 -.681E+01 -.255E+02 0.110E-04 -.911E-04 0.642E-03
0.140E+03 0.641E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.163E+02 0.373E+02 0.601E+01 -.158E-03 -.166E-03 0.803E-03
-.320E+03 0.344E+02 -.145E+04 0.367E+03 -.376E+02 0.144E+04 -.475E+02 0.371E+01 0.630E+01 0.169E-03 -.120E-03 0.882E-03
0.133E+03 -.234E+03 -.143E+04 -.154E+03 0.274E+03 0.145E+04 0.216E+02 -.388E+02 -.215E+02 -.138E-03 0.127E-03 0.919E-03
0.938E+02 0.155E+03 -.145E+04 -.992E+02 -.164E+03 0.146E+04 0.635E+01 0.855E+01 -.181E+01 -.289E-04 -.144E-03 0.873E-03
-----------------------------------------------------------------------------------------------
-.147E+02 0.198E+01 0.346E+02 -.853E-13 -.568E-13 0.100E-10 0.147E+02 -.197E+01 -.344E+02 -.168E-03 -.409E-03 -.157E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08765 6.40140 29.04889 -0.007882 0.007703 -0.182565
9.70177 8.80179 29.04892 -0.001416 -0.004454 -0.184866
8.31593 6.40136 29.04904 0.005414 0.007745 -0.180960
6.93009 8.80172 29.04882 -0.002870 0.004514 -0.213919
12.47320 4.00088 29.04838 -0.008915 -0.003491 -0.171332
11.08712 1.60027 29.04843 -0.019365 -0.004276 -0.213168
9.70173 4.00105 29.04871 -0.002132 -0.002735 -0.211305
2.77227 1.60039 29.04846 -0.009615 0.001514 -0.174930
15.24527 8.80220 29.04868 -0.003180 0.020585 -0.206395
13.85937 6.40178 29.04854 -0.005063 0.013714 -0.172466
12.47351 8.80178 29.04863 0.000516 0.005038 -0.208445
5.54427 6.40165 29.04883 0.000433 0.012398 -0.172195
8.31631 1.60039 29.04856 0.015087 -0.005635 -0.212575
6.93037 4.00093 29.04878 0.008562 -0.000512 -0.173152
5.54453 1.60043 29.04854 0.006872 -0.004715 -0.172973
4.15843 4.00103 29.04817 -0.003929 0.002283 -0.193421
12.47321 7.20108 2.26706 -0.002923 -0.025214 0.132242
11.08772 4.80141 2.26699 0.015910 0.003891 0.124808
9.70171 7.20133 2.26770 0.003180 -0.008779 0.179153
2.77332 4.80024 2.26868 0.041751 -0.040312 0.243368
5.54381 0.00023 2.26695 -0.016391 -0.006079 0.127454
4.15787 2.40175 2.26833 -0.019161 0.039155 0.224893
2.77270 0.00026 2.26687 0.018224 0.001773 0.115333
1.38781 2.40135 2.26773 0.083594 0.039470 0.186285
8.31596 4.80153 2.26702 0.005933 0.009312 0.116132
6.93034 7.20135 2.26699 0.011645 -0.003689 0.123582
5.54297 4.80043 2.26844 -0.046982 -0.030789 0.202093
4.15822 7.20013 2.26761 -0.001839 -0.074603 0.153250
9.70194 2.39996 2.26692 0.021874 -0.023629 0.124227
8.31629 0.00059 2.26706 0.013016 0.007615 0.124385
6.92898 2.40109 2.26746 -0.060981 0.021704 0.146493
11.08722 0.00056 2.26701 0.003369 0.012100 0.111044
5.53442 3.19842 4.53380 0.008303 0.002574 0.047506
4.16039 5.58830 4.53979 0.003138 0.003822 0.054271
2.78554 3.20214 4.54734 -0.002641 -0.001608 0.050377
12.47421 5.59697 4.52164 0.001157 -0.003229 0.064173
6.93616 0.79654 4.51544 -0.000972 0.005821 0.060899
11.09196 7.99626 4.51966 0.006507 0.007267 0.052670
4.15970 0.79134 4.51912 0.000969 0.007564 0.064902
13.86456 7.99721 4.51473 0.001895 0.000556 0.060110
9.70335 5.59351 4.52317 0.000722 -0.009872 0.051493
8.32248 3.18941 4.50958 -0.008584 0.001745 0.064303
6.93444 5.60015 4.51610 -0.003308 -0.009351 0.064733
11.09259 3.19329 4.51508 -0.002317 -0.001513 0.063760
8.31649 7.99606 4.52116 -0.009200 0.006403 0.052726
1.38643 0.79752 4.51461 -0.000821 0.002908 0.058259
5.54265 8.00004 4.51267 -0.002653 -0.001682 0.060839
9.70427 0.79471 4.52615 0.001713 0.004434 0.050802
6.95831 3.98642 6.78340 -0.010370 0.007305 -0.006029
5.55741 1.56509 6.81255 -0.007339 0.017815 -0.004410
4.16081 3.98134 6.88241 0.009026 -0.004592 -0.129044
8.32379 1.58490 6.83307 -0.000454 0.004934 -0.014994
5.55998 6.40867 6.81131 -0.007327 -0.023639 0.003319
15.24908 8.79113 6.82641 0.003440 0.006701 -0.024536
13.85194 6.40485 6.81938 0.008535 -0.014143 -0.014059
12.47951 8.78771 6.82349 -0.003566 0.000237 -0.025923
2.76687 1.56628 6.81485 0.010021 0.017624 -0.006010
12.45540 3.99091 6.81913 0.018316 -0.002038 -0.015029
11.08999 1.58746 6.82576 -0.007002 -0.003731 -0.018516
9.70925 3.98804 6.82814 -0.007478 0.003474 -0.021346
9.70603 8.78244 6.82467 -0.005012 0.001202 -0.025456
8.32412 6.39107 6.83679 -0.006601 -0.007635 -0.001919
6.93356 8.78827 6.82295 0.002272 -0.002579 -0.027409
11.08772 6.39091 6.82725 -0.001293 -0.001789 -0.025924
7.21365 3.37966 9.61802 0.185158 -0.105885 -0.085339
7.21304 4.89403 9.24676 0.304916 0.305469 -0.502745
5.17743 4.13773 9.39337 -0.050822 0.029492 -0.087012
3.78296 4.89807 9.32173 -0.037991 0.028056 0.049159
6.76661 4.22969 9.81202 -0.678985 -0.141422 -1.448046
4.21868 4.04741 9.11735 -0.283123 -0.055745 0.024667
8.48206 4.47188 11.72666 -0.616882 0.478150 0.322461
6.43730 5.72331 12.52453 0.195062 0.460721 -0.438268
7.02752 4.54073 11.92700 0.950851 -0.985424 2.210506
-----------------------------------------------------------------------------------
total drift: 0.000481 0.000417 0.003693
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0159936775 eV
energy without entropy= -455.0184727818 energy(sigma->0) = -455.01682005
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.217 7.203 7.797
2 0.376 0.217 7.203 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.204 7.796
6 0.376 0.216 7.206 7.798
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.204 7.797
9 0.376 0.216 7.206 7.798
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.797
12 0.376 0.217 7.204 7.797
13 0.376 0.216 7.206 7.798
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.216 7.204 7.797
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.842
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.368 0.277 7.197 7.842
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.842
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.194 7.832
36 0.365 0.273 7.198 7.836
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 0.366 0.274 7.199 7.839
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.837
47 0.366 0.274 7.199 7.838
48 0.366 0.273 7.199 7.838
49 0.378 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.616 0.352 2.118
66 1.151 0.637 0.352 2.140
67 1.142 0.721 0.338 2.200
68 1.168 0.623 0.350 2.141
69 0.148 0.645 0.000 0.793
70 0.147 0.640 0.000 0.787
71 0.154 0.623 0.000 0.778
72 0.155 0.623 0.000 0.778
73 0.526 0.689 0.111 1.326
--------------------------------------------------
tot 29.47 21.54 462.36 513.37
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 -0.000 -0.000
2 0.000 -0.000 -0.000 -0.000
3 0.000 -0.000 -0.000 -0.000
4 0.000 -0.000 -0.000 -0.000
5 0.000 -0.000 -0.000 -0.000
6 0.000 -0.000 -0.000 -0.000
7 0.000 -0.000 -0.000 -0.000
8 0.000 -0.000 -0.000 -0.000
9 0.000 -0.000 -0.000 -0.000
10 0.000 -0.000 -0.000 -0.000
11 0.000 -0.000 -0.000 -0.000
12 0.000 -0.000 -0.000 -0.000
13 0.000 -0.000 -0.000 -0.000
14 0.000 -0.000 -0.000 -0.000
15 0.000 -0.000 -0.000 -0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 -0.000 -0.000
18 0.000 -0.000 -0.000 -0.000
19 0.000 -0.000 -0.000 -0.000
20 0.000 -0.000 -0.000 -0.000
21 0.000 -0.000 -0.000 -0.000
22 0.000 -0.000 -0.000 -0.000
23 0.000 -0.000 -0.000 -0.000
24 0.000 -0.000 -0.000 -0.000
25 0.000 -0.000 -0.000 -0.000
26 0.000 -0.000 -0.000 -0.000
27 0.000 -0.000 -0.000 -0.000
28 0.000 -0.000 -0.000 -0.000
29 0.000 -0.000 -0.000 -0.000
30 0.000 -0.000 -0.000 -0.000
31 0.000 -0.000 -0.000 -0.000
32 0.000 -0.000 -0.000 -0.000
33 0.000 0.000 -0.000 -0.000
34 0.000 0.000 -0.000 -0.000
35 0.000 0.000 -0.000 -0.000
36 0.000 0.000 -0.000 -0.000
37 0.000 0.000 -0.000 -0.000
38 0.000 0.000 -0.000 -0.000
39 0.000 0.000 -0.000 -0.000
40 0.000 0.000 -0.000 -0.000
41 0.000 0.000 -0.000 -0.000
42 0.000 0.000 -0.000 -0.000
43 -0.000 0.000 -0.000 -0.000
44 0.000 0.000 -0.000 -0.000
45 0.000 0.000 -0.000 -0.000
46 0.000 0.000 -0.000 -0.000
47 0.000 0.000 -0.000 -0.000
48 -0.000 0.000 -0.000 -0.000
49 -0.000 0.000 -0.000 -0.000
50 -0.000 0.000 -0.000 -0.000
51 -0.000 0.000 -0.000 -0.000
52 -0.000 0.000 -0.000 -0.000
53 -0.000 0.000 -0.000 -0.000
54 -0.000 0.000 -0.000 -0.000
55 -0.000 0.000 -0.000 -0.000
56 -0.000 0.000 -0.000 -0.000
57 -0.000 0.000 -0.000 -0.000
58 -0.000 0.000 -0.000 -0.000
59 -0.000 0.000 -0.000 -0.000
60 -0.000 0.000 -0.000 -0.000
61 -0.000 0.000 -0.000 -0.000
62 -0.000 0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 0.000 -0.000 -0.000
65 0.000 0.000 -0.000 0.000
66 0.000 0.000 0.000 0.000
67 -0.000 0.000 -0.000 -0.000
68 -0.000 -0.000 -0.000 -0.000
69 -0.000 -0.000 0.000 -0.000
70 -0.000 -0.000 0.000 -0.000
71 -0.000 -0.000 0.000 -0.000
72 -0.000 -0.000 0.000 -0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 -0.00 -0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 6089.735
User time (sec): 4796.361
System time (sec): 1293.374
Elapsed time (sec): 6093.454
Maximum memory used (kb): 214364.
Average memory used (kb): N/A
Minor page faults: 212153
Major page faults: 0
Voluntary context switches: 3499