iterations/neb3_max1_image03_iter13_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 07:13:30
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 10 2.77 11 2.77 5 2.77 7 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 1 2.77 3 2.77 8 2.77 4 2.77 15 2.77 11 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 1 2.77 2 2.77 14 2.77 7 2.77 12 2.77 4 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78
32 2.78
5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 13 2.77 1 2.77 6 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 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 9 2.77 1 2.77 2 2.77 21 2.78 30 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 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 8 2.77 15 2.77 5 2.77 10 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.78 10 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.78 5 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78
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 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 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 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 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 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 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 2.76 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 37 2.77 30 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 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 46 2.79 50 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.19
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64
67 0.252 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.19 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.441 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 0.398 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)
0.666696630 0.666701490 0.999865160
0.416702910 0.916694310 0.999865390
0.416706190 0.666698170 0.999869330
0.166705140 0.916694640 0.999856200
0.916682430 0.416683850 0.999853580
0.916670520 0.166664390 0.999845890
0.666697610 0.416697920 0.999854030
0.166692910 0.166677920 0.999855120
0.916679930 0.916744380 0.999854000
0.916679900 0.666737540 0.999857630
0.666702140 0.916700060 0.999852260
0.166694670 0.666725260 0.999865310
0.666751070 0.166673290 0.999849760
0.416734300 0.416689480 0.999863920
0.416740890 0.166676810 0.999857600
0.166706460 0.416699370 0.999843240
0.750039430 0.749976490 0.078035070
0.750037310 0.500054820 0.078031540
0.500043330 0.750007670 0.078062240
0.000170250 0.499928900 0.078103230
0.500007370 0.000013300 0.078030910
0.249938650 0.250137340 0.078089890
0.250066730 0.000020950 0.078026250
0.000131130 0.250103640 0.078065090
0.500023070 0.500068320 0.078030260
0.250071520 0.750012450 0.078031020
0.249961380 0.499951140 0.078087400
0.000108250 0.749866830 0.078054180
0.750099760 0.249948160 0.078029450
0.750057840 0.000052980 0.078033160
0.499904840 0.250070820 0.078048880
0.999995250 0.000053050 0.078028920
0.332620190 0.333106330 0.156077820
0.084225230 0.582029180 0.156283440
0.084480990 0.333494930 0.156550790
0.833651710 0.582917670 0.155660880
0.584123590 0.082955840 0.155443380
0.584039500 0.832807890 0.155587890
0.333968690 0.082409760 0.155574250
0.834066710 0.832906880 0.155416870
0.583916200 0.582551630 0.155707980
0.584555690 0.332170860 0.155238950
0.333824370 0.583252090 0.155464330
0.834209600 0.332574430 0.155432520
0.333705830 0.832786650 0.155638610
0.083508310 0.083056810 0.155415130
0.083310460 0.833202380 0.155344330
0.833894740 0.082765440 0.155808890
0.420002730 0.415176710 0.233468580
0.419732040 0.163010430 0.234497910
0.167933430 0.414659490 0.236900410
0.668223570 0.165066280 0.235201900
0.167739290 0.667457570 0.234450240
0.917598980 0.915596970 0.234970140
0.915850710 0.667061400 0.234729460
0.667969380 0.915240020 0.234870650
0.167981100 0.163133240 0.234580590
0.915595010 0.415648580 0.234724680
0.917593590 0.165330090 0.234950520
0.668044100 0.415353410 0.235031530
0.418085100 0.914689230 0.234911250
0.417975020 0.665623890 0.235330670
0.167719980 0.915294850 0.234850500
0.667250190 0.665609110 0.234999520
0.474826800 0.352129120 0.330956480
0.395922770 0.509748520 0.318250070
0.251581070 0.431037590 0.323290390
0.086079670 0.510423210 0.320857690
0.390054860 0.440535690 0.337676250
0.169546230 0.421644050 0.313825760
0.531915180 0.465752200 0.403741570
0.282714560 0.595969770 0.430935920
0.398227190 0.472713470 0.410636720
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)
0.66669663 0.66670149 0.99986516
0.41670291 0.91669431 0.99986539
0.41670619 0.66669817 0.99986933
0.16670514 0.91669464 0.99985620
0.91668243 0.41668385 0.99985358
0.91667052 0.16666439 0.99984589
0.66669761 0.41669792 0.99985403
0.16669291 0.16667792 0.99985512
0.91667993 0.91674438 0.99985400
0.91667990 0.66673754 0.99985763
0.66670214 0.91670006 0.99985226
0.16669467 0.66672526 0.99986531
0.66675107 0.16667329 0.99984976
0.41673430 0.41668948 0.99986392
0.41674089 0.16667681 0.99985760
0.16670646 0.41669937 0.99984324
0.75003943 0.74997649 0.07803507
0.75003731 0.50005482 0.07803154
0.50004333 0.75000767 0.07806224
0.00017025 0.49992890 0.07810323
0.50000737 0.00001330 0.07803091
0.24993865 0.25013734 0.07808989
0.25006673 0.00002095 0.07802625
0.00013113 0.25010364 0.07806509
0.50002307 0.50006832 0.07803026
0.25007152 0.75001245 0.07803102
0.24996138 0.49995114 0.07808740
0.00010825 0.74986683 0.07805418
0.75009976 0.24994816 0.07802945
0.75005784 0.00005298 0.07803316
0.49990484 0.25007082 0.07804888
0.99999525 0.00005305 0.07802892
0.33262019 0.33310633 0.15607782
0.08422523 0.58202918 0.15628344
0.08448099 0.33349493 0.15655079
0.83365171 0.58291767 0.15566088
0.58412359 0.08295584 0.15544338
0.58403950 0.83280789 0.15558789
0.33396869 0.08240976 0.15557425
0.83406671 0.83290688 0.15541687
0.58391620 0.58255163 0.15570798
0.58455569 0.33217086 0.15523895
0.33382437 0.58325209 0.15546433
0.83420960 0.33257443 0.15543252
0.33370583 0.83278665 0.15563861
0.08350831 0.08305681 0.15541513
0.08331046 0.83320238 0.15534433
0.83389474 0.08276544 0.15580889
0.42000273 0.41517671 0.23346858
0.41973204 0.16301043 0.23449791
0.16793343 0.41465949 0.23690041
0.66822357 0.16506628 0.23520190
0.16773929 0.66745757 0.23445024
0.91759898 0.91559697 0.23497014
0.91585071 0.66706140 0.23472946
0.66796938 0.91524002 0.23487065
0.16798110 0.16313324 0.23458059
0.91559501 0.41564858 0.23472468
0.91759359 0.16533009 0.23495052
0.66804410 0.41535341 0.23503153
0.41808510 0.91468923 0.23491125
0.41797502 0.66562389 0.23533067
0.16771998 0.91529485 0.23485050
0.66725019 0.66560911 0.23499952
0.47482680 0.35212912 0.33095648
0.39592277 0.50974852 0.31825007
0.25158107 0.43103759 0.32329039
0.08607967 0.51042321 0.32085769
0.39005486 0.44053569 0.33767625
0.16954623 0.42164405 0.31382576
0.53191518 0.46575220 0.40374157
0.28271456 0.59596977 0.43093592
0.39822719 0.47271347 0.41063672
position of ions in cartesian coordinates (Angst):
11.08742524 6.40135906 29.04849258
9.70159256 8.80167438 29.04849927
8.31578782 6.40132718 29.04861373
6.92989412 8.80167755 29.04823227
12.47303251 4.00080542 29.04815616
11.08693009 1.60023432 29.04793274
9.70155381 4.00094052 29.04816923
2.77207834 1.60036422 29.04820090
15.24506534 8.80215513 29.04816836
13.85916459 6.40170519 29.04827382
12.47334090 8.80172959 29.04811781
5.54408528 6.40158729 29.04849694
8.31614748 1.60031977 29.04804518
6.93018880 4.00085948 29.04845656
5.54432913 1.60035357 29.04827295
4.15820997 4.00095444 29.04785575
12.47306932 7.20092706 2.26710685
11.08761754 4.80129488 2.26700429
9.70156041 7.20122643 2.26789620
2.77321841 4.80008586 2.26908706
5.54360543 0.00012770 2.26698599
4.15766865 2.40170294 2.26869950
2.77258096 0.00020115 2.26685061
1.38789085 2.40137937 2.26797900
8.31580950 4.80142450 2.26696711
6.93017445 7.20127233 2.26698919
5.54275097 4.80029939 2.26862716
4.15804944 7.19987415 2.26766204
9.70185615 2.39988652 2.26694357
8.31610995 0.00050869 2.26705136
6.92865005 2.40106424 2.26750806
11.08714141 0.00050936 2.26692818
5.53428507 3.19833277 4.53443682
4.16024636 5.58837474 4.54041058
2.78534476 3.20206393 4.54817774
12.47398809 5.59690561 4.52232371
6.93598138 0.79650357 4.51600481
11.09181642 7.99623581 4.52020317
4.15951185 0.79126036 4.51980690
13.86439184 7.99718627 4.51523463
9.70316635 5.59339106 4.52369208
8.32228303 3.18935082 4.51006562
6.93430620 5.60011655 4.51661346
11.09240813 3.19322571 4.51568930
8.31627432 7.99603187 4.52167671
1.38626955 0.79747304 4.51518408
5.54247047 8.00002352 4.51312717
9.70411366 0.79467544 4.52662376
6.95803960 3.98633456 6.78282491
5.55716732 1.56515068 6.81272943
4.16050529 3.98136846 6.88252784
8.32356456 1.58489000 6.83318203
5.55972640 6.40861859 6.81134450
15.24889415 8.79113823 6.82644885
13.85176675 6.40481475 6.81945651
12.47929700 8.78771096 6.82355842
2.76671062 1.56632985 6.81513148
12.45523743 3.99086524 6.81931764
11.08976745 1.58742298 6.82587884
9.70902899 3.98803115 6.82823237
9.70580170 8.78242253 6.82473795
8.32390000 6.39101244 6.83692311
6.93338588 8.78823741 6.82297302
11.08750695 6.39087053 6.82730241
7.21636741 3.38098079 9.61508335
7.21532159 4.89436930 9.24593152
5.17868949 4.13862339 9.39236496
3.78386224 4.90084736 9.32168916
6.76658679 4.22981975 9.81030887
4.21710480 4.04843097 9.11739465
8.47916444 4.47193700 11.72966563
6.43815667 5.72222583 12.51972704
7.03556851 4.53877590 11.92998635
--------------------------------------------------------------------------------------------------------
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) : 0.4221515E+04 (-0.2538618E+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] -14403.243789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003518 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866333
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -400440.38441952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31288530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00093893
eigenvalues EBANDS = 2458.39327670
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4221.51481972 eV
energy without entropy = 4221.51388079 energy(sigma->0) = 4221.51450674
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4325974E+04 (-0.3929613E+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] -14403.243789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003518 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866333
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -400440.38441952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31288530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00147000
eigenvalues EBANDS = -1867.57801590
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.45888181 eV
energy without entropy = -104.45741181 energy(sigma->0) = -104.45839181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3218007E+03 (-0.3012619E+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] -14403.243789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003518 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866333
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -400440.38441952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31288530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01005714
eigenvalues EBANDS = -2189.39022296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.25956173 eV
energy without entropy = -426.26961888 energy(sigma->0) = -426.26291411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.8529352E+01 (-0.8371466E+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] -14403.243789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003518 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866333
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -400440.38441952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31288530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01572576
eigenvalues EBANDS = -2197.92524311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.78891326 eV
energy without entropy = -434.80463902 energy(sigma->0) = -434.79415518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2865073E+00 (-0.2858075E+00)
number of electron 674.0000014 magnetization 69.8846226
augmentation part 188.3735156 magnetization 53.6027458
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.000289 electrons x Angstroem
Tr[quadrupol] -14403.243789
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.003518 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10088E+02 rms(broyden)= 0.10088E+02
rms(prec ) = 0.10161E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64866333
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -400440.38441952
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.31288530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01583439
eigenvalues EBANDS = -2198.21185909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07542061 eV
energy without entropy = -435.09125500 energy(sigma->0) = -435.08069874
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9692
total energy-change (2. order) : 0.4574461E+02 (-0.1068947E+02)
number of electron 674.0000016 magnetization 67.2270569
augmentation part 199.6745837 magnetization 51.0934854
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.917590 electrons x Angstroem
Tr[quadrupol] -14389.007154
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024632 eV
added-field ion interaction 16.629391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74139E+01 rms(broyden)= 0.74132E+01
rms(prec ) = 0.79982E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8612
0.8612
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.25693938
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399588.93320753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.58198144
PAW double counting = 52173.63731064 -50465.86478982
entropy T*S EENTRO = 0.00297839
eigenvalues EBANDS = -2935.70357128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.33080751 eV
energy without entropy = -389.33378590 energy(sigma->0) = -389.33180031
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11510
total energy-change (2. order) :-0.4564530E+03 (-0.4886764E+02)
number of electron 674.0000014 magnetization 65.7336492
augmentation part 181.0091985 magnetization 44.7170711
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -7.079221 electrons x Angstroem
Tr[quadrupol] -14411.795910
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.466153 eV
added-field ion interaction -107.174192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15312E+02 rms(broyden)= 0.15312E+02
rms(prec ) = 0.20707E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5828
1.0212 0.1445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1245.01183512
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -400491.36683053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.00659196
PAW double counting = 55928.26921133 -54251.53452826
entropy T*S EENTRO = 0.00736343
eigenvalues EBANDS = -2324.86896606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -845.78377174 eV
energy without entropy = -845.79113518 energy(sigma->0) = -845.78622622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9932
total energy-change (2. order) : 0.3499617E+03 (-0.1140860E+02)
number of electron 674.0000015 magnetization 62.7584490
augmentation part 195.1987045 magnetization 50.9050349
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 1.489626 electrons x Angstroem
Tr[quadrupol] -14408.410219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.064918 eV
added-field ion interaction 35.885339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91157E+01 rms(broyden)= 0.91154E+01
rms(prec ) = 0.10250E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6239
1.3831 0.3341 0.1545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.47260206
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -400270.97834734
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.47037525
PAW double counting = 57877.79766709 -56225.50719434
entropy T*S EENTRO = -0.00252869
eigenvalues EBANDS = -2314.76620627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.82208097 eV
energy without entropy = -495.81955228 energy(sigma->0) = -495.82123807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10175
total energy-change (2. order) : 0.7857781E+02 (-0.7060424E+01)
number of electron 674.0000015 magnetization 59.8521311
augmentation part 199.9910204 magnetization 49.6611672
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.769772 electrons x Angstroem
Tr[quadrupol] -14386.862121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017335 eV
added-field ion interaction -23.137387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58811E+01 rms(broyden)= 0.58809E+01
rms(prec ) = 0.79222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7222
1.7479 0.6611 0.3592 0.1205
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.49745882
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399606.95058447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.98055569
PAW double counting = 60805.59570000 -59185.07146329
entropy T*S EENTRO = -0.02708759
eigenvalues EBANDS = -2814.96040092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24427048 eV
energy without entropy = -417.21718290 energy(sigma->0) = -417.23524129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) : 0.3864461E+02 (-0.3825719E+01)
number of electron 674.0000015 magnetization 57.9395747
augmentation part 200.1258731 magnetization 42.4986617
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -2.103335 electrons x Angstroem
Tr[quadrupol] -14412.516190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.129427 eV
added-field ion interaction -38.118533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35246E+01 rms(broyden)= 0.35244E+01
rms(prec ) = 0.47949E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7118
1.9102 0.5902 0.5902 0.3455 0.1232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.40422054
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -400198.87523876
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.83424758
PAW double counting = 61543.40204399 -59917.84693741
entropy T*S EENTRO = 0.00464151
eigenvalues EBANDS = -2178.21419340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.59966469 eV
energy without entropy = -378.60430620 energy(sigma->0) = -378.60121186
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10301
total energy-change (2. order) :-0.4322030E+01 (-0.1908885E+01)
number of electron 674.0000016 magnetization 56.4898697
augmentation part 200.5360597 magnetization 40.1796398
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.352421 electrons x Angstroem
Tr[quadrupol] -14417.801655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003634 eV
added-field ion interaction -10.592887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40354E+01 rms(broyden)= 0.40347E+01
rms(prec ) = 0.51551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6740
2.1422 0.5920 0.4633 0.4633 0.1238 0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.05566036
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -400299.53241951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.10964236
PAW double counting = 62178.05007462 -60556.13710758
entropy T*S EENTRO = -0.00971418
eigenvalues EBANDS = -2105.14938162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.92169428 eV
energy without entropy = -382.91198010 energy(sigma->0) = -382.91845622
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9980
total energy-change (2. order) : 0.8553775E+01 (-0.5493548E+00)
number of electron 674.0000016 magnetization 55.4840375
augmentation part 200.6493143 magnetization 39.8768219
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.057184 electrons x Angstroem
Tr[quadrupol] -14411.815615
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000096 eV
added-field ion interaction 2.230644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26122E+01 rms(broyden)= 0.26121E+01
rms(prec ) = 0.32530E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6575
2.0545 0.5416 0.5416 0.5375 0.5375 0.1236 0.2660
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88272979
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -400178.75738230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39706966
PAW double counting = 62782.83456976 -61167.79070908
entropy T*S EENTRO = -0.00548996
eigenvalues EBANDS = -2221.62025809
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.36791894 eV
energy without entropy = -374.36242899 energy(sigma->0) = -374.36608896
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) : 0.1524508E+01 (-0.3062455E+00)
number of electron 674.0000016 magnetization 54.5785170
augmentation part 201.0242092 magnetization 38.3395303
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.395866 electrons x Angstroem
Tr[quadrupol] -14405.229188
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004585 eV
added-field ion interaction 18.985438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18551E+01 rms(broyden)= 0.18550E+01
rms(prec ) = 0.22947E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6338
2.0656 0.6861 0.6861 0.1236 0.4339 0.4339 0.3784 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.63303413
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -400019.14716045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.70178365
PAW double counting = 62486.18920245 -60868.88766526
entropy T*S EENTRO = -0.00309967
eigenvalues EBANDS = -2398.02105708
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.84341096 eV
energy without entropy = -372.84031128 energy(sigma->0) = -372.84237773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10278
total energy-change (2. order) :-0.1729846E+01 (-0.1509556E+00)
number of electron 674.0000016 magnetization 52.5214173
augmentation part 201.0473318 magnetization 37.1207505
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.493353 electrons x Angstroem
Tr[quadrupol] -14400.978000
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007121 eV
added-field ion interaction 23.660831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12646E+01 rms(broyden)= 0.12645E+01
rms(prec ) = 0.13372E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
2.1272 0.9008 0.9008 0.5551 0.4390 0.4390 0.1236 0.2823 0.2109
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.30589141
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399931.82871568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.79570642
PAW double counting = 62489.06420567 -60871.81732130
entropy T*S EENTRO = -0.01252459
eigenvalues EBANDS = -2488.77204968
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.57325647 eV
energy without entropy = -374.56073188 energy(sigma->0) = -374.56908161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.6820516E+01 (-0.1498834E+00)
number of electron 674.0000015 magnetization 50.3733563
augmentation part 201.0485888 magnetization 35.2080322
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.601460 electrons x Angstroem
Tr[quadrupol] -14395.957831
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010583 eV
added-field ion interaction 25.256486 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16876E+01 rms(broyden)= 0.16875E+01
rms(prec ) = 0.20548E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6552
2.0334 0.9524 0.9524 0.6032 0.6032 0.4101 0.4101 0.1236 0.2535 0.2106
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.89808365
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399849.55352253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.52802521
PAW double counting = 62666.41572245 -61050.42059945
entropy T*S EENTRO = -0.01448147
eigenvalues EBANDS = -2573.93855128
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.39377214 eV
energy without entropy = -381.37929067 energy(sigma->0) = -381.38894498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.2445269E+01 (-0.1630635E+00)
number of electron 674.0000015 magnetization 47.9218656
augmentation part 200.5348064 magnetization 32.4681076
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.596827 electrons x Angstroem
Tr[quadrupol] -14397.468959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010421 eV
added-field ion interaction 19.719801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11740E+01 rms(broyden)= 0.11739E+01
rms(prec ) = 0.13951E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6893
1.7072 1.7072 0.9203 0.7281 0.7281 0.4255 0.4255 0.1236 0.3307 0.2894
0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.36156107
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399916.38411710
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.03337487
PAW double counting = 62623.15941332 -61004.50330879
entropy T*S EENTRO = -0.01434888
eigenvalues EBANDS = -2505.18316736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.83904159 eV
energy without entropy = -383.82469271 energy(sigma->0) = -383.83425863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11135
total energy-change (2. order) :-0.5299204E+01 (-0.1970151E+00)
number of electron 674.0000015 magnetization 45.7076470
augmentation part 200.1469102 magnetization 30.8342811
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.498698 electrons x Angstroem
Tr[quadrupol] -14399.376883
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007276 eV
added-field ion interaction 14.989573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86770E+00 rms(broyden)= 0.86766E+00
rms(prec ) = 0.91609E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
1.9223 1.9223 0.9719 0.6788 0.6788 0.6952 0.3821 0.3821 0.1236 0.2728
0.2332 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.63447853
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399976.01912524
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.22175483
PAW double counting = 62488.37343625 -60867.05109411
entropy T*S EENTRO = -0.00549412
eigenvalues EBANDS = -2444.98375309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.13824567 eV
energy without entropy = -389.13275155 energy(sigma->0) = -389.13641430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10289
total energy-change (2. order) :-0.2598669E+01 (-0.6510711E-01)
number of electron 674.0000015 magnetization 43.8646665
augmentation part 200.1926281 magnetization 29.5413360
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.604450 electrons x Angstroem
Tr[quadrupol] -14398.230046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010689 eV
added-field ion interaction 18.168235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63010E+00 rms(broyden)= 0.63009E+00
rms(prec ) = 0.66847E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7041
2.0163 2.0163 0.9671 0.6818 0.6818 0.7332 0.4200 0.4200 0.1236 0.3750
0.2620 0.2620 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.80972766
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399951.79806322
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.33490157
PAW double counting = 62493.62030257 -60872.90203188
entropy T*S EENTRO = -0.00638663
eigenvalues EBANDS = -2472.48691602
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.73691468 eV
energy without entropy = -391.73052805 energy(sigma->0) = -391.73478580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10671
total energy-change (2. order) :-0.2702753E+01 (-0.5461526E-01)
number of electron 674.0000015 magnetization 41.4703032
augmentation part 200.3195170 magnetization 27.9048190
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.739497 electrons x Angstroem
Tr[quadrupol] -14397.200914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015999 eV
added-field ion interaction 37.672100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67747E+00 rms(broyden)= 0.67746E+00
rms(prec ) = 0.74957E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7198
2.1705 2.1705 0.8740 0.8740 0.7334 0.7334 0.6192 0.4090 0.4090 0.1236
0.2715 0.2715 0.1943 0.2235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.30828199
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399906.66799301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.33657247
PAW double counting = 62468.23727177 -60848.10469196
entropy T*S EENTRO = -0.00882441
eigenvalues EBANDS = -2537.23183551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.43966738 eV
energy without entropy = -394.43084297 energy(sigma->0) = -394.43672591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11300
total energy-change (2. order) :-0.2690521E+01 (-0.7105320E-01)
number of electron 674.0000015 magnetization 38.9247909
augmentation part 200.4452015 magnetization 26.4040126
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.876584 electrons x Angstroem
Tr[quadrupol] -14395.853032
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022480 eV
added-field ion interaction 47.271155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65825E+00 rms(broyden)= 0.65824E+00
rms(prec ) = 0.72191E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7262
2.2543 2.2543 1.0642 1.0642 0.7172 0.7172 0.5479 0.4010 0.4010 0.4249
0.1236 0.2679 0.2518 0.2115 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.90085581
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399864.16590961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.50969377
PAW double counting = 62379.69277457 -60759.43589002
entropy T*S EENTRO = -0.01584230
eigenvalues EBANDS = -2590.30742215
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.13018864 eV
energy without entropy = -397.11434634 energy(sigma->0) = -397.12490787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11400
total energy-change (2. order) :-0.2449998E+01 (-0.6466163E-01)
number of electron 674.0000015 magnetization 36.0080032
augmentation part 200.4585438 magnetization 24.5003522
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.969560 electrons x Angstroem
Tr[quadrupol] -14395.267997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027502 eV
added-field ion interaction 55.177797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62199E+00 rms(broyden)= 0.62199E+00
rms(prec ) = 0.67254E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7666
2.3495 2.3495 1.3576 1.3576 0.6873 0.6873 0.6436 0.6436 0.3992 0.3992
0.1236 0.3489 0.2611 0.2611 0.1936 0.2023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.80247597
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399843.17281540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.89836396
PAW double counting = 62294.53832647 -60673.83233613
entropy T*S EENTRO = -0.01640813
eigenvalues EBANDS = -2620.48934465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.58018663 eV
energy without entropy = -399.56377850 energy(sigma->0) = -399.57471725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.2711795E+01 (-0.6701153E-01)
number of electron 674.0000015 magnetization 30.8458722
augmentation part 200.3631708 magnetization 20.3647797
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.986369 electrons x Angstroem
Tr[quadrupol] -14394.755028
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028463 eV
added-field ion interaction 50.248499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64261E+00 rms(broyden)= 0.64260E+00
rms(prec ) = 0.71797E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8516
3.6958 2.3596 1.5121 1.5121 0.7008 0.7008 0.6631 0.6631 0.5334 0.3998
0.3998 0.1236 0.3009 0.2624 0.2548 0.1931 0.2025
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.87221650
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399839.91037164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.96557621
PAW double counting = 62249.87724963 -60628.91757144
entropy T*S EENTRO = -0.01592591
eigenvalues EBANDS = -2619.85470659
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.29198197 eV
energy without entropy = -402.27605606 energy(sigma->0) = -402.28667333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12878
total energy-change (2. order) :-0.4073445E+01 (-0.1597468E+00)
number of electron 674.0000015 magnetization 25.4520476
augmentation part 200.1878411 magnetization 17.2115867
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.927740 electrons x Angstroem
Tr[quadrupol] -14395.049852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025180 eV
added-field ion interaction 44.493710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70091E+00 rms(broyden)= 0.70089E+00
rms(prec ) = 0.78753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9011
4.9170 2.4616 1.5452 1.5452 0.7119 0.7119 0.6699 0.6699 0.6207 0.3953
0.3953 0.1236 0.3249 0.2573 0.2573 0.2229 0.1932 0.1971
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.12071042
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399846.81850495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.99657419
PAW double counting = 62153.34299741 -60531.87279914
entropy T*S EENTRO = -0.02876190
eigenvalues EBANDS = -2608.79719451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.36542721 eV
energy without entropy = -406.33666531 energy(sigma->0) = -406.35583991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12822
total energy-change (2. order) :-0.3108610E+01 (-0.1351525E+00)
number of electron 674.0000015 magnetization 23.9827752
augmentation part 200.0834304 magnetization 18.1742254
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.836817 electrons x Angstroem
Tr[quadrupol] -14395.636313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020487 eV
added-field ion interaction 32.642858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60658E+00 rms(broyden)= 0.60657E+00
rms(prec ) = 0.63771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8566
4.9449 2.4664 1.5479 1.5479 0.7122 0.7122 0.6713 0.6713 0.6173 0.3952
0.3952 0.1236 0.3248 0.2572 0.2572 0.2210 0.1933 0.1962 0.0211
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.27455255
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399858.02671256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.55964478
PAW double counting = 62020.92574835 -60398.76074110
entropy T*S EENTRO = -0.02854391
eigenvalues EBANDS = -2587.10953684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.47403746 eV
energy without entropy = -409.44549355 energy(sigma->0) = -409.46452283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10737
total energy-change (2. order) :-0.1058046E+01 (-0.1151942E-01)
number of electron 674.0000015 magnetization 24.7799896
augmentation part 200.0470697 magnetization 19.6821924
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.791343 electrons x Angstroem
Tr[quadrupol] -14395.964196
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018321 eV
added-field ion interaction 28.507889 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56602E+00 rms(broyden)= 0.56601E+00
rms(prec ) = 0.58448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8463
4.9632 2.4397 1.5235 1.5235 0.7120 0.7120 0.4663 0.6687 0.6687 0.6518
0.3947 0.3947 0.1236 0.3390 0.2578 0.2578 0.2573 0.1985 0.1930 0.1805
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.14174962
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399863.62679586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64825878
PAW double counting = 61989.28467020 -60366.94696237
entropy T*S EENTRO = -0.02451169
eigenvalues EBANDS = -2577.70004356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.53208361 eV
energy without entropy = -410.50757191 energy(sigma->0) = -410.52391304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10275
total energy-change (2. order) : 0.3421911E+00 (-0.2650142E-02)
number of electron 674.0000015 magnetization 25.8367559
augmentation part 200.0657867 magnetization 20.3047228
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.849141 electrons x Angstroem
Tr[quadrupol] -14397.518388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021094 eV
added-field ion interaction 66.059444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55289E+00 rms(broyden)= 0.55289E+00
rms(prec ) = 0.56555E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8495
4.8364 2.4156 1.2321 1.5021 1.5021 0.7128 0.7128 0.6785 0.6785 0.6355
0.3933 0.3933 0.1236 0.3360 0.3025 0.3025 0.2607 0.2510 0.2030 0.1931
0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.69053035
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399859.66773894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91728421
PAW double counting = 61999.36355556 -60377.07127336
entropy T*S EENTRO = -0.02891101
eigenvalues EBANDS = -2619.08489055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.18989246 eV
energy without entropy = -410.16098145 energy(sigma->0) = -410.18025545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10483
total energy-change (2. order) : 0.3469133E+00 (-0.2750492E-02)
number of electron 674.0000015 magnetization 29.8709660
augmentation part 200.0869210 magnetization 23.7216502
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.900980 electrons x Angstroem
Tr[quadrupol] -14398.196135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023749 eV
added-field ion interaction 88.909695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53255E+00 rms(broyden)= 0.53255E+00
rms(prec ) = 0.54404E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9129
4.6751 3.0089 2.3325 1.4780 1.4780 0.7159 0.7159 0.6999 0.6999 0.5868
0.5868 0.5168 0.3987 0.3987 0.1236 0.3248 0.2634 0.2634 0.2485 0.2015
0.1931 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1442.53812781
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399854.08006708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.21447509
PAW double counting = 62008.63811693 -60386.36336508
entropy T*S EENTRO = -0.03248278
eigenvalues EBANDS = -2647.44933534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84297918 eV
energy without entropy = -409.81049639 energy(sigma->0) = -409.83215158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13288
total energy-change (2. order) : 0.1065152E+01 (-0.2018980E-01)
number of electron 674.0000015 magnetization 34.6197396
augmentation part 200.1231184 magnetization 26.2299751
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.924638 electrons x Angstroem
Tr[quadrupol] -14395.341864
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025012 eV
added-field ion interaction 60.897656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61403E+00 rms(broyden)= 0.61402E+00
rms(prec ) = 0.67929E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0251
5.4104 5.0299 2.3850 1.4428 1.4428 0.8584 0.8584 0.7099 0.7099 0.6212
0.6212 0.6091 0.3955 0.3955 0.1236 0.3365 0.2896 0.2693 0.2499 0.2499
0.2017 0.1931 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1414.52482493
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399838.52048427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.36537916
PAW double counting = 62069.52321056 -60447.54272920
entropy T*S EENTRO = -0.02486869
eigenvalues EBANDS = -2634.79471056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.77782680 eV
energy without entropy = -408.75295811 energy(sigma->0) = -408.76953723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14475
total energy-change (2. order) : 0.6966227E+00 (-0.2566556E-01)
number of electron 674.0000015 magnetization 38.1196558
augmentation part 200.1224109 magnetization 27.9414073
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.992876 electrons x Angstroem
Tr[quadrupol] -14393.582037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028840 eV
added-field ion interaction 47.617600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69550E+00 rms(broyden)= 0.69548E+00
rms(prec ) = 0.73067E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0208
6.2131 4.9732 2.4244 1.4404 1.4404 0.8764 0.8764 0.7080 0.7080 0.6230
0.6230 0.6119 0.3953 0.3953 0.1236 0.3383 0.2954 0.2691 0.2502 0.2502
0.2018 0.1931 0.1733 0.0957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.24094105
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399828.67646865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.62567882
PAW double counting = 62096.88064095 -60474.88313528
entropy T*S EENTRO = -0.00118525
eigenvalues EBANDS = -2631.95922705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.08120413 eV
energy without entropy = -408.08001888 energy(sigma->0) = -408.08080904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12414
total energy-change (2. order) : 0.4003230E+00 (-0.8560718E-02)
number of electron 674.0000015 magnetization 25.0005157
augmentation part 200.1049164 magnetization 14.4813061
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 1.068770 electrons x Angstroem
Tr[quadrupol] -14392.084874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033418 eV
added-field ion interaction 41.690948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82167E+00 rms(broyden)= 0.82167E+00
rms(prec ) = 0.83155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9575
6.9896 2.2794 1.7444 1.7444 1.4339 1.4339 0.9418 0.9418 0.7088 0.7088
0.7318 0.5762 0.5762 0.3950 0.3950 0.3624 0.1236 0.3125 0.2641 0.2536
0.2536 0.2020 0.1932 0.1967 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.30971143
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399816.60932092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.30951900
PAW double counting = 62102.96059962 -60480.85939986
entropy T*S EENTRO = 0.00351311
eigenvalues EBANDS = -2638.48705478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.68088113 eV
energy without entropy = -407.68439424 energy(sigma->0) = -407.68205216
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15936
total energy-change (2. order) :-0.4436432E+01 (-0.1314622E+00)
number of electron 674.0000015 magnetization 18.3221852
augmentation part 200.0244272 magnetization 11.6538574
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.709342 electrons x Angstroem
Tr[quadrupol] -14396.924059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014720 eV
added-field ion interaction 25.553842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53549E+00 rms(broyden)= 0.53546E+00
rms(prec ) = 0.54808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0853
9.7512 2.1179 2.1179 2.2465 1.4600 1.4600 1.1011 1.1011 0.7074 0.7074
0.6431 0.6431 0.5869 0.4802 0.3961 0.3961 0.1236 0.3331 0.3059 0.2629
0.2629 0.2479 0.2016 0.1931 0.1968 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.19130235
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399883.39461945
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.65683496
PAW double counting = 62006.74411080 -60384.37069802
entropy T*S EENTRO = -0.02958927
eigenvalues EBANDS = -2555.60620585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.11731319 eV
energy without entropy = -412.08772392 energy(sigma->0) = -412.10745010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14869
total energy-change (2. order) :-0.1551274E+01 (-0.4831888E-01)
number of electron 674.0000015 magnetization 11.9766228
augmentation part 199.9498893 magnetization 8.1186554
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.427331 electrons x Angstroem
Tr[quadrupol] -14399.642752
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005342 eV
added-field ion interaction 6.469483 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61353E+00 rms(broyden)= 0.61351E+00
rms(prec ) = 0.64887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1504
11.9615 2.1943 2.1943 2.1785 1.5426 1.5426 1.1193 1.1193 0.7080 0.7080
0.6671 0.6671 0.4992 0.4992 0.3964 0.3964 0.1236 0.3579 0.3579 0.2920
0.2618 0.2618 0.2493 0.2016 0.1735 0.1931 0.1939
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.11632112
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399924.81348855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.24143197
PAW double counting = 61958.14466692 -60335.61505221
entropy T*S EENTRO = -0.01898954
eigenvalues EBANDS = -2495.41502810
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.66858711 eV
energy without entropy = -413.64959757 energy(sigma->0) = -413.66225726
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14137
total energy-change (2. order) :-0.8081222E+00 (-0.2592180E-01)
number of electron 674.0000015 magnetization 6.5055511
augmentation part 199.9202889 magnetization 4.5934443
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.238421 electrons x Angstroem
Tr[quadrupol] -14403.118422
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001663 eV
added-field ion interaction 13.568599 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51202E+00 rms(broyden)= 0.51201E+00
rms(prec ) = 0.54385E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
14.5168 2.0564 2.0564 2.1203 1.6729 1.6729 1.1150 1.1150 0.7093 0.7093
0.6888 0.6888 0.5055 0.5055 0.4857 0.3950 0.3950 0.3568 0.1236 0.2998
0.2639 0.2546 0.2546 0.2189 0.1735 0.2015 0.1932 0.1925
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.21911717
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399958.17355837
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.36145090
PAW double counting = 61943.52369171 -60321.20146273
entropy T*S EENTRO = 0.00647018
eigenvalues EBANDS = -2468.90396945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.47670932 eV
energy without entropy = -414.48317950 energy(sigma->0) = -414.47886605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13109
total energy-change (2. order) :-0.7585214E+00 (-0.1595188E-01)
number of electron 674.0000015 magnetization 3.8278369
augmentation part 199.9326366 magnetization 2.6882350
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.017474 electrons x Angstroem
Tr[quadrupol] -14405.054739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.577372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31982E+00 rms(broyden)= 0.31981E+00
rms(prec ) = 0.33742E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2192
15.6658 2.0861 1.9426 1.9426 1.7629 1.7629 1.1243 1.1243 0.7104 0.7104
0.7118 0.7118 0.5112 0.5112 0.3907 0.3907 0.4006 0.4006 0.1236 0.3285
0.3200 0.2640 0.2640 0.2462 0.1931 0.2021 0.1989 0.1734 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22954431
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399981.60137115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.52141870
PAW double counting = 61928.54195498 -60306.45596505
entropy T*S EENTRO = 0.01114637
eigenvalues EBANDS = -2432.17351019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.23523075 eV
energy without entropy = -415.24637712 energy(sigma->0) = -415.23894621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11355
total energy-change (2. order) :-0.1581883E+00 (-0.4342237E-02)
number of electron 674.0000015 magnetization 4.0217254
augmentation part 199.9527333 magnetization 3.3923722
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.088469 electrons x Angstroem
Tr[quadrupol] -14406.174791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000229 eV
added-field ion interaction -1.867283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27424E+00 rms(broyden)= 0.27423E+00
rms(prec ) = 0.29386E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2179
15.7896 2.1110 2.1110 1.9248 1.6988 1.6988 1.1424 1.1424 0.7766 0.7766
0.7103 0.7103 0.6291 0.6291 0.5501 0.5501 0.3960 0.3960 0.1236 0.3351
0.3351 0.2919 0.2620 0.2620 0.2485 0.2016 0.1931 0.1945 0.1729 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.78466946
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399991.71031084
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.29648636
PAW double counting = 61928.47705177 -60306.61504995
entropy T*S EENTRO = 0.00858912
eigenvalues EBANDS = -2419.32640624
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.39341905 eV
energy without entropy = -415.40200817 energy(sigma->0) = -415.39628209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10618
total energy-change (2. order) :-0.2674254E+00 (-0.1871591E-02)
number of electron 674.0000015 magnetization 4.4067763
augmentation part 199.9865779 magnetization 3.8027104
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.043830 electrons x Angstroem
Tr[quadrupol] -14406.189755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -2.363595 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28829E+00 rms(broyden)= 0.28829E+00
rms(prec ) = 0.34255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2752
17.2458 2.2207 2.2207 2.1452 2.1452 1.2850 1.2850 1.3138 0.9291 0.9291
0.7087 0.7087 0.6675 0.6675 0.5626 0.4581 0.4581 0.3953 0.3953 0.3876
0.1236 0.3046 0.2733 0.2616 0.2616 0.2473 0.2016 0.1931 0.1942 0.1734
0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.28853020
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399985.77541853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96271957
PAW double counting = 61963.25136213 -60341.80994013
entropy T*S EENTRO = 0.00680620
eigenvalues EBANDS = -2424.27645515
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66084445 eV
energy without entropy = -415.66765064 energy(sigma->0) = -415.66311318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11149
total energy-change (2. order) :-0.2907728E+00 (-0.3313659E-02)
number of electron 674.0000015 magnetization 2.9606286
augmentation part 200.0296493 magnetization 2.3168202
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.031783 electrons x Angstroem
Tr[quadrupol] -14405.944608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000030 eV
added-field ion interaction -2.188124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24450E+00 rms(broyden)= 0.24449E+00
rms(prec ) = 0.29261E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3336
19.7443 2.3511 2.3511 1.9433 1.9433 1.4528 1.4528 1.3614 0.8660 0.8660
0.7084 0.7084 0.7128 0.7128 0.6252 0.4932 0.4932 0.3950 0.3950 0.3807
0.1236 0.3257 0.3062 0.2640 0.2640 0.2559 0.2474 0.2016 0.1931 0.1940
0.1734 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.46402753
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399972.13973703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.47443373
PAW double counting = 62013.01613873 -60392.21011515
entropy T*S EENTRO = 0.00445511
eigenvalues EBANDS = -2437.25237141
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.95161722 eV
energy without entropy = -415.95607232 energy(sigma->0) = -415.95310225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10842
total energy-change (2. order) :-0.1558374E+00 (-0.1992408E-02)
number of electron 674.0000015 magnetization 2.2921465
augmentation part 200.0571020 magnetization 1.9122858
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.102884 electrons x Angstroem
Tr[quadrupol] -14406.229381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000310 eV
added-field ion interaction -4.013338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15652E+00 rms(broyden)= 0.15652E+00
rms(prec ) = 0.17236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3643
21.2487 2.3729 2.3729 1.8501 1.8501 1.5674 1.4905 1.4905 0.9611 0.9611
0.7096 0.7096 0.7321 0.7321 0.5998 0.5322 0.5322 0.4686 0.3954 0.3954
0.1236 0.3600 0.3220 0.2958 0.2625 0.2625 0.2505 0.2430 0.2016 0.1931
0.1940 0.1734 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.63853353
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399965.08849861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.13858110
PAW double counting = 62004.07344439 -60383.42106867
entropy T*S EENTRO = 0.00474633
eigenvalues EBANDS = -2442.14474399
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.10745465 eV
energy without entropy = -416.11220098 energy(sigma->0) = -416.10903676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) :-0.2104659E+00 (-0.7011065E-03)
number of electron 674.0000015 magnetization 2.2140138
augmentation part 200.0664784 magnetization 1.9351859
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.083039 electrons x Angstroem
Tr[quadrupol] -14406.111851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000202 eV
added-field ion interaction -4.725768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14422E+00 rms(broyden)= 0.14422E+00
rms(prec ) = 0.16807E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3555
21.4886 2.4503 2.4503 1.8260 1.8260 1.6527 1.5062 1.5062 1.0188 1.0188
0.7101 0.7101 0.7358 0.7358 0.5936 0.5659 0.5659 0.4468 0.4468 0.3953
0.3953 0.3696 0.1236 0.3054 0.2960 0.2625 0.2625 0.2485 0.2423 0.2016
0.1931 0.1940 0.1734 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.92621102
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399958.74290756
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86562410
PAW double counting = 61991.50317022 -60370.79523397
entropy T*S EENTRO = 0.00426819
eigenvalues EBANDS = -2447.77060378
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31792051 eV
energy without entropy = -416.32218870 energy(sigma->0) = -416.31934324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.9387502E-01 (-0.4225125E-03)
number of electron 674.0000015 magnetization 2.0807914
augmentation part 200.0722046 magnetization 1.8024135
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.058779 electrons x Angstroem
Tr[quadrupol] -14405.778508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000101 eV
added-field ion interaction -3.871243 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12820E+00 rms(broyden)= 0.12820E+00
rms(prec ) = 0.14926E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
21.6814 2.5268 2.5268 1.8115 1.8115 1.7323 1.5133 1.5133 1.0493 1.0493
0.7101 0.7101 0.7125 0.7125 0.6955 0.6955 0.6093 0.4965 0.4965 0.3951
0.3951 0.3648 0.1236 0.3150 0.3020 0.2640 0.2640 0.2617 0.2487 0.2396
0.2016 0.1931 0.1940 0.1734 0.1686
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78083689
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399948.75245438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.71160747
PAW double counting = 61994.78408385 -60374.12238969
entropy T*S EENTRO = 0.00404647
eigenvalues EBANDS = -2458.50907741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41179553 eV
energy without entropy = -416.41584200 energy(sigma->0) = -416.41314436
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11041
total energy-change (2. order) :-0.1207496E+00 (-0.5233149E-03)
number of electron 674.0000015 magnetization 1.8667111
augmentation part 200.0886052 magnetization 1.6033266
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.035128 electrons x Angstroem
Tr[quadrupol] -14405.288612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -2.313583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11156E+00 rms(broyden)= 0.11156E+00
rms(prec ) = 0.12518E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3406
21.9139 2.6016 2.6016 1.8130 1.8130 1.8957 1.4951 1.4951 1.0856 1.0856
0.8325 0.8325 0.7091 0.7091 0.6935 0.6935 0.6115 0.5145 0.5145 0.3952
0.3952 0.1236 0.3541 0.3541 0.3074 0.2906 0.2624 0.2624 0.2489 0.2415
0.2016 0.1931 0.1940 0.1734 0.1686 0.1839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.33856186
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399933.14943610
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50809950
PAW double counting = 61997.80152036 -60377.21621673
entropy T*S EENTRO = 0.00348973
eigenvalues EBANDS = -2475.51011497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53254509 eV
energy without entropy = -416.53603481 energy(sigma->0) = -416.53370833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11398
total energy-change (2. order) :-0.1429441E+00 (-0.5979780E-03)
number of electron 674.0000015 magnetization 1.6253264
augmentation part 200.1109325 magnetization 1.3912426
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.000106 electrons x Angstroem
Tr[quadrupol] -14404.604777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.006999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82362E-01 rms(broyden)= 0.82361E-01
rms(prec ) = 0.88849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
22.1556 2.7346 2.7346 2.1082 1.8276 1.8276 1.4912 1.4912 1.1475 1.1475
0.9215 0.9215 0.7090 0.7090 0.6957 0.6957 0.5799 0.5307 0.5307 0.3953
0.3953 0.4241 0.1236 0.3710 0.3283 0.3032 0.2843 0.2624 0.2624 0.2485
0.2414 0.2016 0.1931 0.1940 0.1734 0.1687 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64518238
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399912.30999019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26774864
PAW double counting = 61998.81332601 -60378.29416023
entropy T*S EENTRO = 0.00317597
eigenvalues EBANDS = -2498.49232299
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67548914 eV
energy without entropy = -416.67866511 energy(sigma->0) = -416.67654780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11483
total energy-change (2. order) :-0.1498714E+00 (-0.5776182E-03)
number of electron 674.0000015 magnetization 1.3554533
augmentation part 200.1346874 magnetization 1.1507309
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.054272 electrons x Angstroem
Tr[quadrupol] -14403.703260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction 3.250574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64131E-01 rms(broyden)= 0.64129E-01
rms(prec ) = 0.69148E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
22.3027 3.0276 3.0276 1.8456 1.8456 2.0457 1.4940 1.4940 1.2487 1.2487
0.9785 0.9785 0.7093 0.7093 0.7065 0.7065 0.5816 0.5816 0.5234 0.5234
0.3952 0.3952 0.4463 0.3644 0.1236 0.3126 0.3018 0.2751 0.2625 0.2625
0.2487 0.2408 0.2016 0.1931 0.1940 0.1734 0.1686 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.90266862
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399887.04792634
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02406321
PAW double counting = 62000.85536118 -60380.38606633
entropy T*S EENTRO = 0.00304665
eigenvalues EBANDS = -2526.86805882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82536053 eV
energy without entropy = -416.82840719 energy(sigma->0) = -416.82637608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12142
total energy-change (2. order) :-0.9397989E-01 (-0.8047280E-03)
number of electron 674.0000015 magnetization 1.2567499
augmentation part 200.1548465 magnetization 1.0747150
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.138748 electrons x Angstroem
Tr[quadrupol] -14402.410697
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000563 eV
added-field ion interaction 7.068216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49054E-01 rms(broyden)= 0.49052E-01
rms(prec ) = 0.55104E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3755
22.3694 4.1213 3.0361 2.0572 2.0572 1.8533 1.8533 1.3105 1.3105 1.3767
0.9189 0.9189 0.7093 0.7093 0.7151 0.7151 0.7001 0.7001 0.5326 0.5326
0.5287 0.3952 0.3952 0.1236 0.3567 0.3567 0.3111 0.2968 0.2713 0.2624
0.2624 0.2486 0.2408 0.2016 0.1931 0.1940 0.1734 0.1686 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.71983422
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399855.16214993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.83471751
PAW double counting = 62008.06284154 -60387.64855046
entropy T*S EENTRO = 0.00287866
eigenvalues EBANDS = -2562.42046324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91934043 eV
energy without entropy = -416.92221908 energy(sigma->0) = -416.92029998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12331
total energy-change (2. order) :-0.6283473E-01 (-0.9375143E-03)
number of electron 674.0000015 magnetization 1.0009662
augmentation part 200.1758984 magnetization 0.8010017
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.240933 electrons x Angstroem
Tr[quadrupol] -14400.715948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001698 eV
added-field ion interaction 9.398397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46442E-01 rms(broyden)= 0.46439E-01
rms(prec ) = 0.53402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3915
22.5840 5.1732 2.7984 2.2883 2.2883 1.8559 1.8559 1.3420 1.3420 1.2539
0.9139 0.9139 0.7093 0.7093 0.7863 0.7863 0.7131 0.7131 0.5425 0.5425
0.4773 0.4773 0.3952 0.3952 0.1236 0.3686 0.3300 0.3080 0.2941 0.2626
0.2626 0.2670 0.2486 0.2408 0.2016 0.1931 0.1940 0.1734 0.1686 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.04887974
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399819.61489368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69122683
PAW double counting = 62019.27878855 -60398.94225832
entropy T*S EENTRO = 0.00252748
eigenvalues EBANDS = -2600.13799704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98217516 eV
energy without entropy = -416.98470264 energy(sigma->0) = -416.98301765
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11640
total energy-change (2. order) :-0.4043701E-01 (-0.5460275E-03)
number of electron 674.0000015 magnetization 0.4827645
augmentation part 200.1872526 magnetization 0.3079297
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.297574 electrons x Angstroem
Tr[quadrupol] -14399.437995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002591 eV
added-field ion interaction 7.168605 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40571E-01 rms(broyden)= 0.40569E-01
rms(prec ) = 0.44123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4454
23.0827 7.1003 2.6650 2.6650 2.3444 1.8547 1.8547 1.3826 1.3826 1.1818
1.1818 0.9210 0.9210 0.7093 0.7093 0.7170 0.7170 0.7478 0.5899 0.5899
0.5203 0.5203 0.3952 0.3952 0.1236 0.3707 0.3572 0.3153 0.2991 0.2796
0.2623 0.2623 0.2550 0.2484 0.2407 0.2016 0.1931 0.1940 0.1734 0.1686
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.81819545
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399796.88985438
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60669566
PAW double counting = 62024.13077343 -60403.83415172
entropy T*S EENTRO = 0.00253438
eigenvalues EBANDS = -2620.54835626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02261216 eV
energy without entropy = -417.02514654 energy(sigma->0) = -417.02345696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12015
total energy-change (2. order) :-0.6989861E-01 (-0.7674527E-03)
number of electron 674.0000015 magnetization 0.2095954
augmentation part 200.1934758 magnetization 0.1165673
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.328455 electrons x Angstroem
Tr[quadrupol] -14398.342151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003156 eV
added-field ion interaction 5.952556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41324E-01 rms(broyden)= 0.41322E-01
rms(prec ) = 0.46846E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4539
23.3270 7.8542 2.7949 2.7949 2.2721 1.8547 1.8547 1.4011 1.4011 1.2488
1.2488 0.9182 0.9182 0.7093 0.7093 0.7220 0.7220 0.7459 0.6206 0.6206
0.5066 0.5066 0.3952 0.3952 0.4584 0.1236 0.3536 0.3536 0.3083 0.2944
0.2747 0.2624 0.2624 0.2482 0.2411 0.2449 0.2016 0.1931 0.1940 0.1734
0.1686 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.60158075
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399776.32336486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.50438662
PAW double counting = 62024.56253172 -60404.26873571
entropy T*S EENTRO = 0.00229100
eigenvalues EBANDS = -2639.86275157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.09251077 eV
energy without entropy = -417.09480177 energy(sigma->0) = -417.09327444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11120
total energy-change (2. order) :-0.3801884E-01 (-0.2791719E-03)
number of electron 674.0000015 magnetization 0.0153811
augmentation part 200.1912723 magnetization -0.0205068
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.327385 electrons x Angstroem
Tr[quadrupol] -14398.140253
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003136 eV
added-field ion interaction 6.909957 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33444E-01 rms(broyden)= 0.33444E-01
rms(prec ) = 0.39434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4434
23.3989 7.9826 2.7648 2.7648 2.4028 1.8545 1.8545 1.4028 1.4028 1.3161
1.3161 0.9241 0.9241 0.7093 0.7093 0.7275 0.7275 0.7168 0.7168 0.5724
0.5724 0.5259 0.5259 0.3952 0.3952 0.4010 0.1236 0.3656 0.3310 0.3164
0.2983 0.2718 0.2626 0.2626 0.2487 0.2406 0.2429 0.2016 0.1931 0.1940
0.1734 0.1686 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.55900284
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399771.94669980
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46718680
PAW double counting = 62024.98727296 -60404.68931827
entropy T*S EENTRO = 0.00222298
eigenvalues EBANDS = -2645.20174842
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13052962 eV
energy without entropy = -417.13275260 energy(sigma->0) = -417.13127061
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10984
total energy-change (2. order) :-0.3835284E-01 (-0.1770977E-03)
number of electron 674.0000015 magnetization -0.1220934
augmentation part 200.1834827 magnetization -0.1048295
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.311542 electrons x Angstroem
Tr[quadrupol] -14398.289997
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002840 eV
added-field ion interaction 7.505108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23131E-01 rms(broyden)= 0.23130E-01
rms(prec ) = 0.26107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4672
23.5505 8.6563 2.8255 2.8255 1.8534 1.8534 2.0493 1.8013 1.8013 1.3184
1.3184 0.9783 0.9783 0.9161 0.9161 0.7093 0.7093 0.7161 0.7161 0.5976
0.5976 0.6052 0.5337 0.5337 0.3952 0.3952 0.1236 0.3647 0.3647 0.3250
0.3080 0.2950 0.2714 0.2624 0.2624 0.2486 0.2412 0.2412 0.2016 0.1931
0.1940 0.1734 0.1686 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.15444899
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399774.98991174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44093946
PAW double counting = 62026.45718090 -60406.16300805
entropy T*S EENTRO = 0.00222364
eigenvalues EBANDS = -2642.76230693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.16888246 eV
energy without entropy = -417.17110610 energy(sigma->0) = -417.16962367
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11730
total energy-change (2. order) :-0.5223862E-01 (-0.2523469E-03)
number of electron 674.0000015 magnetization -0.1734907
augmentation part 200.1763158 magnetization -0.1174551
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.294011 electrons x Angstroem
Tr[quadrupol] -14398.332285
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002529 eV
added-field ion interaction 7.082772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18736E-01 rms(broyden)= 0.18735E-01
rms(prec ) = 0.20134E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4916
23.6208 8.3844 1.8378 1.8378 2.7381 2.2238 2.2238 1.9527 1.1164 1.1164
0.9301 0.9301 0.7351 0.7351 0.8393 0.8393 0.5734 0.5734 0.6037 0.5156
0.4971 0.4089 0.1286 0.3656 0.3656 0.3270 0.1664 0.1690 0.1742 0.2034
0.1941 0.1961 0.3105 0.2958 0.2677 0.2677 0.2686 0.2485 0.2414 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.73242452
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399776.98955658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39663786
PAW double counting = 62025.75421318 -60405.44987843
entropy T*S EENTRO = 0.00215079
eigenvalues EBANDS = -2640.35866369
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22112107 eV
energy without entropy = -417.22327186 energy(sigma->0) = -417.22183800
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11567
total energy-change (2. order) :-0.3184845E-01 (-0.1599469E-03)
number of electron 674.0000015 magnetization -0.0733471
augmentation part 200.1656575 magnetization -0.0043641
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.269723 electrons x Angstroem
Tr[quadrupol] -14399.086415
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002128 eV
added-field ion interaction 17.764250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13387E-01 rms(broyden)= 0.13386E-01
rms(prec ) = 0.14267E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5046
23.5374 9.4308 2.7850 2.4887 2.4887 1.8416 1.8416 1.4091 1.4091 0.9127
0.9127 0.9731 0.9731 0.9537 0.8030 0.8030 0.6296 0.6296 0.5677 0.5677
0.4997 0.4664 0.1294 0.3712 0.3712 0.3377 0.3206 0.1664 0.1691 0.1741
0.2032 0.1941 0.1960 0.2991 0.2964 0.2668 0.2668 0.2690 0.2484 0.2420
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.41430248
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399783.91225899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39956067
PAW double counting = 62018.63308881 -60398.25109653
entropy T*S EENTRO = 0.00235871
eigenvalues EBANDS = -2644.23047596
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25296952 eV
energy without entropy = -417.25532823 energy(sigma->0) = -417.25375576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11220
total energy-change (2. order) :-0.4039627E-01 (-0.8611568E-04)
number of electron 674.0000015 magnetization 0.0038236
augmentation part 200.1613603 magnetization 0.0438806
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.259507 electrons x Angstroem
Tr[quadrupol] -14398.816185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001970 eV
added-field ion interaction 12.445744 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11241E-01 rms(broyden)= 0.11240E-01
rms(prec ) = 0.14131E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4996
23.4600 9.9203 2.8132 2.5223 2.5223 1.8453 1.8453 1.5592 1.3630 1.3630
1.0071 1.0071 0.8438 0.8438 0.7456 0.7456 0.6480 0.6480 0.5732 0.5732
0.4926 0.4926 0.4229 0.1281 0.3694 0.3694 0.3200 0.3200 0.1691 0.1664
0.1739 0.2033 0.1943 0.1954 0.2961 0.2823 0.2680 0.2680 0.2703 0.2485
0.2416 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.09595458
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399784.52854192
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.36637958
PAW double counting = 62017.51894106 -60397.11981986
entropy T*S EENTRO = 0.00228295
eigenvalues EBANDS = -2638.32011347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29336579 eV
energy without entropy = -417.29564874 energy(sigma->0) = -417.29412677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10753
total energy-change (2. order) :-0.2730461E-01 (-0.3517381E-04)
number of electron 674.0000015 magnetization 0.0170221
augmentation part 200.1603473 magnetization 0.0330019
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.251838 electrons x Angstroem
Tr[quadrupol] -14399.132132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001855 eV
added-field ion interaction 18.840525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13181E-01 rms(broyden)= 0.13181E-01
rms(prec ) = 0.18763E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5004
23.4560 10.3538 2.8682 2.5068 2.5068 1.8445 1.8445 1.8618 1.4316 1.4316
1.0585 1.0585 0.8733 0.8733 0.7140 0.7140 0.7094 0.6540 0.5705 0.5705
0.5739 0.5169 0.4604 0.1277 0.3762 0.3762 0.3360 0.3360 0.1664 0.1691
0.1740 0.2033 0.1954 0.1943 0.3105 0.2935 0.2732 0.2732 0.2629 0.2629
0.2485 0.2416 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.49085061
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399785.00516570
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34322536
PAW double counting = 62016.44212098 -60396.03491985
entropy T*S EENTRO = 0.00229809
eigenvalues EBANDS = -2644.25063116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32067040 eV
energy without entropy = -417.32296849 energy(sigma->0) = -417.32143643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10439
total energy-change (2. order) :-0.2428634E-01 (-0.2175401E-04)
number of electron 674.0000015 magnetization -0.0349888
augmentation part 200.1616047 magnetization -0.0308566
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.245675 electrons x Angstroem
Tr[quadrupol] -14398.883577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001766 eV
added-field ion interaction 13.248416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11267E-01 rms(broyden)= 0.11267E-01
rms(prec ) = 0.15975E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5128
23.5299 10.9677 2.9568 2.6127 2.6127 1.8419 1.8419 1.7893 1.5946 1.5946
1.0575 1.0575 0.8768 0.8768 0.9824 0.7417 0.7417 0.5623 0.5623 0.6201
0.6201 0.5301 0.5301 0.4371 0.1271 0.3701 0.3701 0.3426 0.1664 0.1689
0.1738 0.3256 0.2030 0.1940 0.1954 0.3055 0.2949 0.2675 0.2675 0.2701
0.2414 0.2417 0.2489 0.2489
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.89883145
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399785.51071863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31999819
PAW double counting = 62014.98803706 -60394.57892496
entropy T*S EENTRO = 0.00232495
eigenvalues EBANDS = -2638.15605608
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.34495674 eV
energy without entropy = -417.34728169 energy(sigma->0) = -417.34573172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10875
total energy-change (2. order) :-0.1556827E-01 (-0.2108482E-04)
number of electron 674.0000015 magnetization -0.0338777
augmentation part 200.1634993 magnetization -0.0264764
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.234250 electrons x Angstroem
Tr[quadrupol] -14399.158104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001605 eV
added-field ion interaction 16.825803 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92838E-02 rms(broyden)= 0.92835E-02
rms(prec ) = 0.12279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
17.1947 8.3250 2.0331 2.0331 2.5131 2.4362 2.4362 2.1481 1.1843 1.1843
0.7899 0.7899 0.8603 0.8603 0.7237 0.7237 0.6532 0.6532 0.6461 0.4859
0.1093 0.4054 0.4054 0.3785 0.3589 0.1731 0.1663 0.1685 0.1945 0.2009
0.2160 0.3178 0.3178 0.2943 0.2943 0.2719 0.2536 0.2415 0.2415 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.47637843
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399786.93646875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30418458
PAW double counting = 62013.58511765 -60393.18025608
entropy T*S EENTRO = 0.00242409
eigenvalues EBANDS = -2640.30345620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36052500 eV
energy without entropy = -417.36294910 energy(sigma->0) = -417.36133304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9069
total energy-change (2. order) :-0.3127050E-04 (-0.6537222E-05)
number of electron 674.0000015 magnetization -0.0203198
augmentation part 200.1645806 magnetization -0.0127826
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.228074 electrons x Angstroem
Tr[quadrupol] -14399.011006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001522 eV
added-field ion interaction 11.618772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56722E-02 rms(broyden)= 0.56719E-02
rms(prec ) = 0.67353E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3505
17.1346 8.8000 2.0233 2.0233 2.5582 2.5582 2.4923 2.2306 1.1197 1.1197
0.9642 0.9642 0.7819 0.7819 0.9268 0.7285 0.6324 0.6324 0.5937 0.5937
0.4910 0.1080 0.4148 0.3767 0.3767 0.3550 0.1663 0.1686 0.1731 0.1946
0.2010 0.2120 0.3170 0.3170 0.2979 0.2884 0.2718 0.2533 0.2415 0.2415
0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.26943120
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399788.76880225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30799692
PAW double counting = 62013.75319976 -60393.35618548
entropy T*S EENTRO = 0.00249943
eigenvalues EBANDS = -2633.26024714
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36055627 eV
energy without entropy = -417.36305570 energy(sigma->0) = -417.36138942
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8548
total energy-change (2. order) :-0.2402695E-02 (-0.5470123E-05)
number of electron 674.0000015 magnetization -0.0312474
augmentation part 200.1639802 magnetization -0.0245837
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.223266 electrons x Angstroem
Tr[quadrupol] -14399.287990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001458 eV
added-field ion interaction 16.036822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34249E-02 rms(broyden)= 0.34246E-02
rms(prec ) = 0.41017E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3510
17.1232 8.9796 2.0308 2.0308 2.8301 2.8114 2.2746 2.2746 1.2206 1.1267
1.1267 0.9855 0.9855 0.7927 0.7927 0.6649 0.6649 0.7007 0.6186 0.6186
0.5063 0.4451 0.1082 0.3936 0.3779 0.3628 0.1663 0.1685 0.1731 0.1945
0.2010 0.2106 0.3215 0.3215 0.3075 0.2966 0.2796 0.2719 0.2533 0.2439
0.2415 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.68754466
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399789.87964049
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30795313
PAW double counting = 62013.98925153 -60393.59462343
entropy T*S EENTRO = 0.00242494
eigenvalues EBANDS = -2636.56742059
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36295897 eV
energy without entropy = -417.36538391 energy(sigma->0) = -417.36376728
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8190
total energy-change (2. order) :-0.1182803E-02 (-0.4389127E-05)
number of electron 674.0000015 magnetization -0.0339050
augmentation part 200.1636195 magnetization -0.0235814
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.216922 electrons x Angstroem
Tr[quadrupol] -14399.126829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001377 eV
added-field ion interaction 11.050640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22503E-02 rms(broyden)= 0.22500E-02
rms(prec ) = 0.25223E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3654
17.1611 9.3562 3.4525 2.0226 2.0226 2.6387 2.2062 2.2062 1.5782 1.1985
1.1985 1.0285 1.0285 0.8109 0.8109 0.6863 0.6863 0.6973 0.6973 0.6097
0.6097 0.4994 0.1058 0.3944 0.3866 0.3866 0.3578 0.1663 0.1685 0.1731
0.1944 0.2011 0.2092 0.3189 0.3189 0.3016 0.2957 0.2531 0.2415 0.2415
0.2438 0.2748 0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.70144409
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399791.44180132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30935670
PAW double counting = 62014.11388054 -60393.72156254
entropy T*S EENTRO = 0.00244362
eigenvalues EBANDS = -2630.01945414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36414177 eV
energy without entropy = -417.36658539 energy(sigma->0) = -417.36495631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7403
total energy-change (2. order) :-0.7527787E-03 (-0.2345360E-05)
number of electron 674.0000015 magnetization -0.0246469
augmentation part 200.1636261 magnetization -0.0138886
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.213719 electrons x Angstroem
Tr[quadrupol] -14399.071012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001336 eV
added-field ion interaction 8.974504 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20231E-02 rms(broyden)= 0.20229E-02
rms(prec ) = 0.21397E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3797
17.2304 10.2471 3.5832 2.0286 2.0286 2.5942 2.2613 2.2613 1.8386 1.2123
1.2123 1.0686 1.0686 0.8197 0.8197 0.7312 0.7312 0.6844 0.6844 0.6178
0.6178 0.0921 0.4999 0.4220 0.1664 0.1684 0.1731 0.3923 0.3805 0.1943
0.2075 0.2015 0.3590 0.3510 0.3194 0.3194 0.3003 0.2958 0.2713 0.2721
0.2531 0.2436 0.2415 0.2416
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.62534861
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399792.29984208
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31027673
PAW double counting = 62014.16126770 -60393.76924310
entropy T*S EENTRO = 0.00244421
eigenvalues EBANDS = -2627.08669789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36489455 eV
energy without entropy = -417.36733876 energy(sigma->0) = -417.36570929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7286
total energy-change (2. order) :-0.7485078E-03 (-0.2108025E-05)
number of electron 674.0000015 magnetization -0.0154899
augmentation part 200.1636118 magnetization -0.0074876
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.212463 electrons x Angstroem
Tr[quadrupol] -14399.370693
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001321 eV
added-field ion interaction 14.626967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13610E-02 rms(broyden)= 0.13608E-02
rms(prec ) = 0.15099E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
13.3981 7.4041 3.0587 2.4099 2.4099 1.6908 1.6908 2.1091 1.5588 1.2761
0.8665 0.8665 0.9268 0.9268 0.7393 0.7393 0.5952 0.5952 0.6071 0.5532
0.5084 0.0944 0.3856 0.3616 0.3616 0.1664 0.1683 0.1725 0.1941 0.3193
0.3066 0.2998 0.2932 0.2740 0.2727 0.2632 0.2335 0.2410 0.2431 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.27782718
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399792.57580522
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31044524
PAW double counting = 62014.23980856 -60393.84688835
entropy T*S EENTRO = 0.00242860
eigenvalues EBANDS = -2632.46501034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36564306 eV
energy without entropy = -417.36807165 energy(sigma->0) = -417.36645259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6944
total energy-change (2. order) :-0.5507230E-03 (-0.1215877E-05)
number of electron 674.0000015 magnetization -0.0066861
augmentation part 200.1636617 magnetization -0.0012792
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.211264 electrons x Angstroem
Tr[quadrupol] -14399.502995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001306 eV
added-field ion interaction 17.065772 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91386E-03 rms(broyden)= 0.91347E-03
rms(prec ) = 0.98607E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2499
13.3748 8.0452 3.0631 2.4235 2.4235 2.1556 1.6711 1.6711 1.7016 1.2174
1.2174 0.8573 0.8573 0.8599 0.7265 0.7265 0.6188 0.6188 0.6386 0.5434
0.4818 0.4818 0.0969 0.3821 0.3604 0.3604 0.1664 0.1684 0.1941 0.1726
0.3195 0.3017 0.3017 0.2873 0.2311 0.2617 0.2723 0.2686 0.2452 0.2405
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.71664745
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399792.75210597
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31045635
PAW double counting = 62014.30786178 -60393.91443670
entropy T*S EENTRO = 0.00242768
eigenvalues EBANDS = -2634.72859563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36619378 eV
energy without entropy = -417.36862146 energy(sigma->0) = -417.36700301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6157
total energy-change (2. order) :-0.3198986E-03 (-0.6188505E-06)
number of electron 674.0000015 magnetization -0.0055773
augmentation part 200.1634920 magnetization -0.0027667
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.210640 electrons x Angstroem
Tr[quadrupol] -14399.569986
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001298 eV
added-field ion interaction 18.272292 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61266E-03 rms(broyden)= 0.61213E-03
rms(prec ) = 0.71873E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2510
13.3880 8.2872 3.0502 2.4804 2.4804 1.6495 1.6495 1.9450 1.9450 1.4213
1.4213 0.8517 0.8517 0.8530 0.7913 0.7122 0.7122 0.6062 0.6062 0.5762
0.5762 0.5165 0.0998 0.3765 0.3765 0.3592 0.1664 0.1683 0.1942 0.1726
0.3190 0.3118 0.3053 0.2962 0.2303 0.2771 0.2724 0.2614 0.2587 0.2395
0.2413 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.92317445
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399792.88080090
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31072988
PAW double counting = 62014.46347005 -60394.06987188
entropy T*S EENTRO = 0.00242834
eigenvalues EBANDS = -2635.80719490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36651368 eV
energy without entropy = -417.36894202 energy(sigma->0) = -417.36732313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4890
total energy-change (2. order) :-0.2476107E-03 (-0.3184966E-06)
number of electron 674.0000015 magnetization -0.0047062
augmentation part 200.1635318 magnetization -0.0027649
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.209920 electrons x Angstroem
Tr[quadrupol] -14399.577248
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001289 eV
added-field ion interaction 18.209842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49380E-03 rms(broyden)= 0.49317E-03
rms(prec ) = 0.53207E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2496
13.4617 8.2903 3.0139 2.6062 2.6062 1.6687 1.6687 2.2072 1.9552 1.4662
1.4662 0.8464 0.8464 0.8972 0.8164 0.7306 0.7306 0.6081 0.6081 0.5863
0.5863 0.5161 0.0997 0.4242 0.3847 0.3576 0.3576 0.1664 0.1684 0.1725
0.1942 0.3195 0.3029 0.2978 0.2917 0.2278 0.2760 0.2725 0.2611 0.2516
0.2395 0.2444 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.86073369
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399793.06237131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31082430
PAW double counting = 62014.50001458 -60394.10671348
entropy T*S EENTRO = 0.00242213
eigenvalues EBANDS = -2635.56322248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36676129 eV
energy without entropy = -417.36918342 energy(sigma->0) = -417.36756867
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4316
total energy-change (2. order) :-0.1341923E-03 (-0.2123966E-06)
number of electron 674.0000015 magnetization -0.0015299
augmentation part 200.1635867 magnetization -0.0000987
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.209304 electrons x Angstroem
Tr[quadrupol] -14399.583493
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001282 eV
added-field ion interaction 18.156403 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35953E-03 rms(broyden)= 0.35869E-03
rms(prec ) = 0.38764E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2505
13.3152 8.4564 2.9634 2.9634 2.4039 2.4039 1.7438 1.7438 1.9620 1.4551
1.4551 1.1516 0.8387 0.8387 0.8215 0.7341 0.7341 0.6061 0.6061 0.6712
0.5950 0.5661 0.5017 0.0999 0.3962 0.3730 0.3635 0.3542 0.1664 0.1683
0.1725 0.1941 0.2158 0.3194 0.3057 0.2967 0.2876 0.2736 0.2725 0.2570
0.2502 0.2394 0.2430 0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.80730191
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399793.21207112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31088547
PAW double counting = 62014.48063043 -60394.08748026
entropy T*S EENTRO = 0.00242909
eigenvalues EBANDS = -2635.36014228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36689548 eV
energy without entropy = -417.36932457 energy(sigma->0) = -417.36770518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3773
total energy-change (2. order) :-0.9235647E-04 (-0.1397418E-06)
number of electron 674.0000015 magnetization -0.0011986
augmentation part 200.1635594 magnetization -0.0004770
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.208972 electrons x Angstroem
Tr[quadrupol] -14399.585323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001278 eV
added-field ion interaction 18.127612 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19930E-03 rms(broyden)= 0.19779E-03
rms(prec ) = 0.23323E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1781
10.2302 7.4322 3.4330 2.7552 2.1583 2.1583 1.7900 1.0847 1.0847 1.4487
1.4487 0.7915 0.7915 0.9093 0.8214 0.7555 0.6681 0.6321 0.6321 0.0884
0.5030 0.4939 0.4333 0.3895 0.3786 0.3580 0.1664 0.1682 0.1937 0.3176
0.3147 0.3010 0.2248 0.2334 0.2726 0.2726 0.2535 0.2529 0.2424 0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.77851519
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399793.28468373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31095301
PAW double counting = 62014.44777599 -60394.05442398
entropy T*S EENTRO = 0.00242699
eigenvalues EBANDS = -2635.25910259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36698784 eV
energy without entropy = -417.36941483 energy(sigma->0) = -417.36779684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3284
total energy-change (2. order) :-0.3713941E-04 (-0.6816913E-07)
number of electron 674.0000015 magnetization -0.0020410
augmentation part 200.1635297 magnetization -0.0014507
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.208700 electrons x Angstroem
Tr[quadrupol] -14399.587707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001274 eV
added-field ion interaction 18.103983 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24520E-03 rms(broyden)= 0.24398E-03
rms(prec ) = 0.32954E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
10.2301 7.4159 3.9307 2.6444 2.2518 2.2518 1.6695 1.5344 1.5344 1.0914
1.0914 0.7869 0.7869 0.9513 0.9398 0.7778 0.6856 0.6399 0.6399 0.5708
0.0877 0.5057 0.4333 0.3890 0.3890 0.1664 0.1682 0.1937 0.3617 0.3445
0.3172 0.3142 0.3012 0.2245 0.2329 0.2728 0.2728 0.2531 0.2531 0.2423
0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.75488964
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399793.35888021
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31110035
PAW double counting = 62014.43415327 -60394.04065940
entropy T*S EENTRO = 0.00242741
eigenvalues EBANDS = -2635.16160731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36702498 eV
energy without entropy = -417.36945239 energy(sigma->0) = -417.36783411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3205
total energy-change (2. order) :-0.4446360E-04 (-0.5642480E-07)
number of electron 674.0000015 magnetization -0.0024335
augmentation part 200.1635250 magnetization -0.0016743
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.208439 electrons x Angstroem
Tr[quadrupol] -14399.590398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001271 eV
added-field ion interaction 18.081319 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21593E-03 rms(broyden)= 0.21454E-03
rms(prec ) = 0.27479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1741
10.2559 7.4251 4.0495 2.6425 2.2636 2.2636 1.6522 1.6522 1.6360 1.0808
1.0808 1.0731 0.7902 0.7902 0.9088 0.7863 0.6966 0.6966 0.6279 0.6279
0.0953 0.5075 0.4344 0.4344 0.3905 0.1664 0.1682 0.3633 0.3573 0.1936
0.3237 0.3147 0.3018 0.2287 0.2287 0.2357 0.2499 0.2530 0.2413 0.2779
0.2722 0.2741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.73222871
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399793.42980029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31117251
PAW double counting = 62014.40815880 -60394.01462112
entropy T*S EENTRO = 0.00242617
eigenvalues EBANDS = -2635.06818550
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36706944 eV
energy without entropy = -417.36949562 energy(sigma->0) = -417.36787817
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2700
total energy-change (2. order) :-0.2561964E-04 (-0.2225987E-07)
number of electron 674.0000015 magnetization -0.0028842
augmentation part 200.1635219 magnetization -0.0020667
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.208325 electrons x Angstroem
Tr[quadrupol] -14399.591394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001270 eV
added-field ion interaction 18.071446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17203E-03 rms(broyden)= 0.17029E-03
rms(prec ) = 0.20728E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1747
10.2825 7.4049 4.3111 2.6634 2.3076 2.2510 1.8126 1.8126 1.6087 1.0750
1.0750 1.1789 0.7991 0.7991 0.9104 0.7757 0.7757 0.7182 0.6351 0.6351
0.5222 0.4871 0.0982 0.4341 0.3931 0.3931 0.3611 0.1663 0.1685 0.1867
0.1935 0.3418 0.3226 0.3089 0.3035 0.2263 0.2335 0.2413 0.2477 0.2525
0.2525 0.2730 0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.72235741
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399793.45948681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31120071
PAW double counting = 62014.39804278 -60394.00454402
entropy T*S EENTRO = 0.00242943
eigenvalues EBANDS = -2635.02864584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36709506 eV
energy without entropy = -417.36952450 energy(sigma->0) = -417.36790487
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3000
total energy-change (2. order) :-0.2762137E-04 (-0.3073898E-07)
number of electron 674.0000015 magnetization -0.0021037
augmentation part 200.1635264 magnetization -0.0012365
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.208241 electrons x Angstroem
Tr[quadrupol] -14399.560535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001269 eV
added-field ion interaction 17.442857 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12026E-03 rms(broyden)= 0.11776E-03
rms(prec ) = 0.12397E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1802
10.2805 7.4920 4.5602 2.8065 2.3346 2.2090 1.8892 1.8892 1.6463 1.0983
1.0983 1.2714 0.7886 0.7886 0.9417 0.8089 0.8089 0.6871 0.6422 0.6422
0.6432 0.5017 0.0981 0.4365 0.4365 0.4072 0.3922 0.3611 0.1746 0.1663
0.1683 0.1936 0.3300 0.3223 0.3136 0.3031 0.2260 0.2338 0.2412 0.2465
0.2520 0.2529 0.2731 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.09376981
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399793.48490712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31121550
PAW double counting = 62014.38321264 -60393.98977819
entropy T*S EENTRO = 0.00242698
eigenvalues EBANDS = -2634.37461357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36712268 eV
energy without entropy = -417.36954966 energy(sigma->0) = -417.36793168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2645
total energy-change (2. order) :-0.1010641E-04 (-0.1760683E-07)
number of electron 674.0000015 magnetization -0.0010744
augmentation part 200.1635187 magnetization -0.0004352
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.208161 electrons x Angstroem
Tr[quadrupol] -14399.529791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001268 eV
added-field ion interaction 16.815060 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89060E-04 rms(broyden)= 0.85650E-04
rms(prec ) = 0.92922E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1582
10.0110 5.7142 4.4758 3.1331 2.0465 2.0465 1.8574 1.7328 1.3088 1.1707
0.9044 0.9044 0.9509 0.8120 0.6492 0.6492 0.7405 0.6895 0.0716 0.4905
0.4905 0.4699 0.1662 0.1687 0.1759 0.4011 0.4011 0.3559 0.3559 0.3252
0.3252 0.3079 0.2232 0.2863 0.2745 0.2712 0.2345 0.2393 0.2504 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.46597357
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399793.51336839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31127531
PAW double counting = 62014.37353609 -60393.98012637
entropy T*S EENTRO = 0.00242784
eigenvalues EBANDS = -2633.71840211
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36713279 eV
energy without entropy = -417.36956063 energy(sigma->0) = -417.36794207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2537
total energy-change (2. order) :-0.3881600E-05 (-0.1476330E-07)
number of electron 674.0000015 magnetization -0.0010744
augmentation part 200.1635187 magnetization -0.0004352
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.208069 electrons x Angstroem
Tr[quadrupol] -14399.530374
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001267 eV
added-field ion interaction 16.807691 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.45860555
Ewald energy TEWEN = 349961.74091796
-Hartree energ DENC = -399793.53687884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31133762
PAW double counting = 62014.37363071 -60393.98023916
entropy T*S EENTRO = 0.00242704
eigenvalues EBANDS = -2633.68757086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.36713667 eV
energy without entropy = -417.36956372 energy(sigma->0) = -417.36794569
--------------------------------------------------------------------------------------------------------
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 -74.0162 2 -74.0149 3 -74.0171 4 -74.0132 5 -74.0104
6 -73.9954 7 -74.0134 8 -74.0104 9 -73.9968 10 -74.0111
11 -74.0137 12 -74.0124 13 -73.9963 14 -74.0104 15 -74.0105
16 -73.9947 17 -74.5234 18 -74.5160 19 -74.5241 20 -74.5082
21 -74.5217 22 -74.5089 23 -74.5174 24 -74.4877 25 -74.5223
26 -74.5249 27 -74.5099 28 -74.4943 29 -74.5371 30 -74.5320
31 -74.4902 32 -74.5329 33 -74.4918 34 -74.4844 35 -74.5054
36 -74.4955 37 -74.4928 38 -74.4982 39 -74.4989 40 -74.4925
41 -74.4929 42 -74.5016 43 -74.4989 44 -74.4981 45 -74.4962
46 -74.5022 47 -74.4981 48 -74.4903 49 -74.0326 50 -73.9665
51 -74.3033 52 -73.9743 53 -73.9685 54 -73.9888 55 -73.9632
56 -74.0042 57 -73.9679 58 -73.9686 59 -73.9848 60 -73.9984
61 -73.9977 62 -73.9823 63 -74.0050 64 -73.9973 65 -41.4911
66 -41.2840 67 -40.0877 68 -40.8112 69 -78.1335 70 -77.3300
71 -75.7835 72 -76.0092 73 -94.2429
E-fermi : -0.3282 XC(G=0): -5.1562 alpha+bet : -5.3589
Fermi energy: -0.3281798633
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0557 1.00000
2 -22.4440 1.00000
3 -21.6814 1.00000
4 -20.3073 1.00000
5 -10.4549 1.00000
6 -10.1875 1.00000
7 -9.9553 1.00000
8 -9.7157 1.00000
9 -8.5984 1.00000
10 -8.1252 1.00000
11 -8.1201 1.00000
12 -8.1194 1.00000
13 -8.1160 1.00000
14 -8.1092 1.00000
15 -8.1084 1.00000
16 -7.7305 1.00000
17 -7.4689 1.00000
18 -7.4222 1.00000
19 -7.2099 1.00000
20 -7.1851 1.00000
21 -7.1811 1.00000
22 -7.1183 1.00000
23 -7.0422 1.00000
24 -7.0387 1.00000
25 -7.0378 1.00000
26 -7.0288 1.00000
27 -7.0269 1.00000
28 -7.0256 1.00000
29 -7.0238 1.00000
30 -7.0224 1.00000
31 -6.8481 1.00000
32 -6.5802 1.00000
33 -6.5770 1.00000
34 -6.5692 1.00000
35 -6.2859 1.00000
36 -6.2790 1.00000
37 -6.2784 1.00000
38 -6.2748 1.00000
39 -6.2739 1.00000
40 -6.2727 1.00000
41 -6.2717 1.00000
42 -6.2679 1.00000
43 -6.2677 1.00000
44 -6.2659 1.00000
45 -6.2651 1.00000
46 -6.2637 1.00000
47 -6.2612 1.00000
48 -6.2607 1.00000
49 -6.2565 1.00000
50 -6.1820 1.00000
51 -6.1743 1.00000
52 -6.1717 1.00000
53 -6.1429 1.00000
54 -6.1278 1.00000
55 -6.1172 1.00000
56 -6.1128 1.00000
57 -6.1094 1.00000
58 -6.1062 1.00000
59 -6.0681 1.00000
60 -6.0444 1.00000
61 -5.9341 1.00000
62 -5.9160 1.00000
63 -5.9116 1.00000
64 -5.9105 1.00000
65 -5.9059 1.00000
66 -5.8974 1.00000
67 -5.8194 1.00000
68 -5.7936 1.00000
69 -5.7906 1.00000
70 -5.7869 1.00000
71 -5.7848 1.00000
72 -5.7835 1.00000
73 -5.7291 1.00000
74 -5.4465 1.00000
75 -5.4392 1.00000
76 -5.4369 1.00000
77 -5.4356 1.00000
78 -5.4343 1.00000
79 -5.4317 1.00000
80 -5.3728 1.00000
81 -5.3507 1.00000
82 -5.3457 1.00000
83 -5.2912 1.00000
84 -5.2841 1.00000
85 -5.2806 1.00000
86 -5.2805 1.00000
87 -5.2798 1.00000
88 -5.2589 1.00000
89 -5.2450 1.00000
90 -5.2442 1.00000
91 -5.2400 1.00000
92 -5.2371 1.00000
93 -5.2326 1.00000
94 -5.2297 1.00000
95 -4.9605 1.00000
96 -4.8475 1.00000
97 -4.8354 1.00000
98 -4.8327 1.00000
99 -4.8290 1.00000
100 -4.8235 1.00000
101 -4.7996 1.00000
102 -4.7809 1.00000
103 -4.7797 1.00000
104 -4.7742 1.00000
105 -4.7724 1.00000
106 -4.7696 1.00000
107 -4.7689 1.00000
108 -4.7669 1.00000
109 -4.7627 1.00000
110 -4.7625 1.00000
111 -4.7591 1.00000
112 -4.7546 1.00000
113 -4.7128 1.00000
114 -4.6338 1.00000
115 -4.6286 1.00000
116 -4.6247 1.00000
117 -4.6221 1.00000
118 -4.6204 1.00000
119 -4.5553 1.00000
120 -4.3556 1.00000
121 -4.3451 1.00000
122 -4.3432 1.00000
123 -4.3393 1.00000
124 -4.3334 1.00000
125 -4.3321 1.00000
126 -4.3286 1.00000
127 -4.3257 1.00000
128 -4.3141 1.00000
129 -4.2575 1.00000
130 -4.2410 1.00000
131 -4.2348 1.00000
132 -4.2204 1.00000
133 -4.1898 1.00000
134 -4.1843 1.00000
135 -4.1751 1.00000
136 -4.1729 1.00000
137 -4.1697 1.00000
138 -4.1680 1.00000
139 -4.1361 1.00000
140 -4.0331 1.00000
141 -4.0257 1.00000
142 -4.0212 1.00000
143 -4.0185 1.00000
144 -4.0162 1.00000
145 -4.0119 1.00000
146 -4.0081 1.00000
147 -4.0038 1.00000
148 -3.9874 1.00000
149 -3.9004 1.00000
150 -3.8983 1.00000
151 -3.8014 1.00000
152 -3.7976 1.00000
153 -3.7933 1.00000
154 -3.7913 1.00000
155 -3.7869 1.00000
156 -3.7706 1.00000
157 -3.7186 1.00000
158 -3.7115 1.00000
159 -3.7079 1.00000
160 -3.5618 1.00000
161 -3.5471 1.00000
162 -3.5466 1.00000
163 -3.5440 1.00000
164 -3.5414 1.00000
165 -3.5327 1.00000
166 -3.4694 1.00000
167 -3.4571 1.00000
168 -3.4508 1.00000
169 -3.4484 1.00000
170 -3.4382 1.00000
171 -3.4328 1.00000
172 -3.4288 1.00000
173 -3.4265 1.00000
174 -3.3832 1.00000
175 -3.3796 1.00000
176 -3.3681 1.00000
177 -3.3602 1.00000
178 -3.3557 1.00000
179 -3.3540 1.00000
180 -3.3514 1.00000
181 -3.3505 1.00000
182 -3.3478 1.00000
183 -3.3457 1.00000
184 -3.3451 1.00000
185 -3.3445 1.00000
186 -3.3418 1.00000
187 -3.3373 1.00000
188 -3.3350 1.00000
189 -3.3303 1.00000
190 -3.3303 1.00000
191 -3.3272 1.00000
192 -3.3244 1.00000
193 -3.3093 1.00000
194 -3.2158 1.00000
195 -3.2113 1.00000
196 -3.2043 1.00000
197 -3.2023 1.00000
198 -3.1975 1.00000
199 -3.1962 1.00000
200 -3.1624 1.00000
201 -3.1506 1.00000
202 -3.1485 1.00000
203 -3.1367 1.00000
204 -3.1295 1.00000
205 -3.1258 1.00000
206 -3.0945 1.00000
207 -3.0912 1.00000
208 -3.0539 1.00000
209 -3.0519 1.00000
210 -3.0454 1.00000
211 -3.0269 1.00000
212 -3.0252 1.00000
213 -3.0213 1.00000
214 -3.0052 1.00000
215 -2.9811 1.00000
216 -2.9326 1.00000
217 -2.6502 1.00000
218 -2.6474 1.00000
219 -2.6439 1.00000
220 -2.6427 1.00000
221 -2.6408 1.00000
222 -2.6380 1.00000
223 -2.6335 1.00000
224 -2.5677 1.00000
225 -2.5659 1.00000
226 -2.5631 1.00000
227 -2.5605 1.00000
228 -2.5600 1.00000
229 -2.5564 1.00000
230 -2.5351 1.00000
231 -2.5313 1.00000
232 -2.5266 1.00000
233 -2.4602 1.00000
234 -2.4507 1.00000
235 -2.4258 1.00000
236 -2.3812 1.00000
237 -2.3768 1.00000
238 -2.3704 1.00000
239 -2.3692 1.00000
240 -2.3665 1.00000
241 -2.3567 1.00000
242 -2.2884 1.00000
243 -2.2725 1.00000
244 -2.2680 1.00000
245 -2.2638 1.00000
246 -2.2612 1.00000
247 -2.1685 1.00000
248 -2.0041 1.00000
249 -1.9965 1.00000
250 -1.9935 1.00000
251 -1.9749 1.00000
252 -1.9740 1.00000
253 -1.9724 1.00000
254 -1.9292 1.00000
255 -1.9140 1.00000
256 -1.9087 1.00000
257 -1.8974 1.00000
258 -1.8848 1.00000
259 -1.8808 1.00000
260 -1.8793 1.00000
261 -1.8780 1.00000
262 -1.8509 1.00000
263 -1.8487 1.00000
264 -1.8472 1.00000
265 -1.8449 1.00000
266 -1.8431 1.00000
267 -1.8385 1.00000
268 -1.7633 1.00000
269 -1.7000 1.00000
270 -1.6916 1.00000
271 -1.6903 1.00000
272 -1.6764 1.00000
273 -1.6599 1.00000
274 -1.6580 1.00000
275 -1.6182 1.00000
276 -1.6077 1.00000
277 -1.6025 1.00000
278 -1.5989 1.00000
279 -1.5815 1.00000
280 -1.5631 1.00000
281 -1.5552 1.00000
282 -1.5485 1.00000
283 -1.5447 1.00000
284 -1.5413 1.00000
285 -1.5398 1.00000
286 -1.5333 1.00000
287 -1.5075 1.00000
288 -1.4088 1.00000
289 -1.4084 1.00000
290 -1.3950 1.00000
291 -1.3927 1.00000
292 -1.3889 1.00000
293 -1.3871 1.00000
294 -1.3633 1.00000
295 -1.2939 1.00000
296 -1.2897 1.00000
297 -1.2776 1.00000
298 -1.1002 1.00000
299 -1.0949 1.00000
300 -1.0701 1.00000
301 -0.9004 1.00000
302 -0.8917 1.00000
303 -0.8707 1.00000
304 -0.8648 1.00000
305 -0.8623 1.00000
306 -0.8588 1.00000
307 -0.8152 1.00000
308 -0.8129 1.00000
309 -0.7824 1.00000
310 -0.6750 1.00000
311 -0.6686 1.00000
312 -0.6647 1.00000
313 -0.6593 1.00000
314 -0.6566 1.00000
315 -0.5917 1.00000
316 -0.5627 1.00000
317 -0.5532 1.00000
318 -0.4912 1.00002
319 -0.4670 1.00031
320 -0.4650 1.00038
321 -0.4575 1.00078
322 -0.3603 0.93804
323 -0.3500 0.83380
324 -0.3057 0.15912
325 -0.3027 0.12481
326 -0.2888 0.01336
327 -0.2875 0.00654
328 -0.2861 0.00004
329 -0.2836 -0.00979
330 -0.2835 -0.01020
331 -0.2800 -0.02091
332 -0.2774 -0.02661
333 -0.2769 -0.02764
334 -0.2754 -0.02992
335 -0.2569 -0.03084
336 -0.2411 -0.01680
337 -0.2383 -0.01451
338 -0.2356 -0.01255
339 -0.0863 -0.00000
340 -0.0822 -0.00000
341 -0.0699 -0.00000
342 -0.0622 -0.00000
343 -0.0600 -0.00000
344 -0.0573 -0.00000
345 -0.0535 -0.00000
346 -0.0533 -0.00000
347 -0.0357 -0.00000
348 -0.0343 -0.00000
349 -0.0299 -0.00000
350 -0.0263 -0.00000
351 -0.0238 -0.00000
352 -0.0212 -0.00000
353 0.1121 -0.00000
354 0.2355 -0.00000
355 0.2381 -0.00000
356 0.2431 -0.00000
357 0.2632 -0.00000
358 0.2647 -0.00000
359 0.2744 -0.00000
360 0.3745 -0.00000
361 0.6088 -0.00000
362 0.6130 -0.00000
363 0.6655 -0.00000
364 1.7233 0.00000
365 1.7248 0.00000
366 1.7265 0.00000
367 1.7288 0.00000
368 1.7301 0.00000
369 1.7306 0.00000
370 1.9141 0.00000
371 2.0104 0.00000
372 2.0373 0.00000
373 2.0476 0.00000
374 2.0610 0.00000
375 2.0645 0.00000
376 2.0730 0.00000
377 2.0782 0.00000
378 2.1662 0.00000
379 2.2416 0.00000
380 2.2451 0.00000
381 2.2524 0.00000
382 2.2620 0.00000
383 2.2686 0.00000
384 2.2831 0.00000
385 2.3283 0.00000
386 2.3971 0.00000
387 2.4071 0.00000
388 2.4407 0.00000
389 2.7412 0.00000
390 2.7477 0.00000
391 2.7535 0.00000
392 3.3494 0.00000
393 3.3733 0.00000
394 3.3778 0.00000
395 3.3855 0.00000
396 3.4005 0.00000
397 3.4859 0.00000
398 4.0781 0.00000
399 4.1775 0.00000
400 4.2566 0.00000
401 4.3566 0.00000
402 4.3814 0.00000
403 4.4487 0.00000
404 4.6513 0.00000
405 5.1132 0.00000
406 5.1807 0.00000
407 5.1997 0.00000
408 5.2155 0.00000
409 5.2406 0.00000
410 5.2569 0.00000
411 5.2655 0.00000
412 5.3383 0.00000
413 5.4465 0.00000
414 5.5914 0.00000
415 5.6290 0.00000
416 5.6881 0.00000
417 5.7352 0.00000
418 5.7655 0.00000
419 5.7887 0.00000
420 5.9157 0.00000
421 5.9477 0.00000
422 6.0234 0.00000
423 6.0774 0.00000
424 6.2004 0.00000
425 6.2462 0.00000
426 6.2891 0.00000
427 6.3134 0.00000
428 6.3586 0.00000
429 6.3818 0.00000
430 6.5251 0.00000
431 6.6913 0.00000
432 6.7886 0.00000
433 6.7978 0.00000
434 6.8466 0.00000
435 6.8780 0.00000
436 6.9330 0.00000
437 7.0138 0.00000
438 7.0423 0.00000
439 7.0518 0.00000
440 7.0570 0.00000
441 7.0968 0.00000
442 7.1589 0.00000
443 7.2295 0.00000
444 7.2651 0.00000
445 7.3393 0.00000
446 7.3902 0.00000
447 7.4349 0.00000
448 7.4848 0.00000
k-point 2 : 0.3333 0.0000 0.0000
band No. band energies occupation
1 -23.0555 1.00000
2 -22.4438 1.00000
3 -21.6812 1.00000
4 -20.3072 1.00000
5 -10.4547 1.00000
6 -10.1874 1.00000
7 -9.7215 1.00000
8 -9.7060 1.00000
9 -9.0322 1.00000
10 -8.4245 1.00000
11 -8.4212 1.00000
12 -8.3590 1.00000
13 -7.7702 1.00000
14 -7.6795 1.00000
15 -7.5329 1.00000
16 -7.5303 1.00000
17 -7.4020 1.00000
18 -7.2315 1.00000
19 -7.2194 1.00000
20 -7.1956 1.00000
21 -7.1901 1.00000
22 -7.1875 1.00000
23 -7.0332 1.00000
24 -7.0143 1.00000
25 -6.9611 1.00000
26 -6.9267 1.00000
27 -6.8554 1.00000
28 -6.8516 1.00000
29 -6.8111 1.00000
30 -6.7912 1.00000
31 -6.7830 1.00000
32 -6.6883 1.00000
33 -6.6761 1.00000
34 -6.6448 1.00000
35 -6.5743 1.00000
36 -6.5691 1.00000
37 -6.5538 1.00000
38 -6.4655 1.00000
39 -6.4536 1.00000
40 -6.4496 1.00000
41 -6.4307 1.00000
42 -6.4256 1.00000
43 -6.3252 1.00000
44 -6.3197 1.00000
45 -6.3028 1.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67324
E6 (eV) : -19.9046
E8 (eV) : -17.7686
% 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 385555.48506384790.78485************ -198.99383 343.87575 156.54289
Hartree395699.45999395103.82366************ -75.49304 227.80691 185.55502
E(xc) -2991.44384 -2992.18609 -3010.84360 -0.50589 0.43876 -0.18791
Local ************************799218.39168 246.88180 -564.20300 -352.54742
n-local 311.46556 310.63768 249.22070 -0.44308 0.66471 -0.88867
augment 3336.12966 3337.40687 3449.02673 1.37023 -0.89177 0.65223
Kinetic 9857.19305 9863.46605 10169.53897 27.50178 -7.71360 11.90943
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64332 -39.57896 -26.57151 -0.00035 -0.01916 -0.03419
-------------------------------------------------------------------------------------
Total -64.12438 -63.67802 7.85213 0.31762 -0.04140 1.00138
in kB -33.22008 -32.98884 4.06785 0.16455 -0.02145 0.51877
external pressure = -20.71 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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0.632E+00 0.365E+00 0.287E+04 -.603E+00 -.361E+00 -.287E+04 -.216E-01 -.921E-02 -.117E+01 -.115E-02 0.461E-03 0.622E-03
0.811E+00 0.140E+00 0.287E+04 -.811E+00 -.135E+00 -.287E+04 -.384E-02 -.280E-02 -.110E+01 -.764E-03 -.540E-04 0.104E-02
0.497E+00 -.576E-01 0.105E+04 -.501E+00 0.412E-01 -.105E+04 0.199E-03 -.725E-02 -.272E+00 0.490E-03 -.867E-03 0.175E-02
-.182E+01 -.545E+00 0.105E+04 0.184E+01 0.550E+00 -.105E+04 -.699E-02 -.897E-03 -.257E+00 0.124E-02 -.298E-03 0.173E-02
-.182E+01 -.135E+01 0.105E+04 0.181E+01 0.136E+01 -.105E+04 0.846E-02 -.159E-01 -.215E+00 -.222E-03 0.397E-03 0.190E-02
0.239E+01 0.297E+00 0.105E+04 -.239E+01 -.308E+00 -.105E+04 0.372E-01 -.277E-01 -.137E+00 0.302E-03 -.584E-03 0.172E-02
0.354E+00 0.193E+01 0.105E+04 -.384E+00 -.192E+01 -.105E+04 0.145E-01 -.240E-01 -.266E+00 -.813E-03 0.308E-03 0.186E-02
0.307E+01 0.192E+01 0.105E+04 -.308E+01 -.190E+01 -.105E+04 -.122E-01 0.141E-01 -.155E+00 -.985E-03 0.561E-03 0.180E-02
0.103E-01 -.356E+00 0.105E+04 0.523E-02 0.389E+00 -.105E+04 0.262E-02 -.321E-01 -.265E+00 -.279E-03 0.681E-03 0.190E-02
-.145E+01 -.271E+00 0.105E+04 0.152E+01 0.319E+00 -.105E+04 0.931E-02 -.100E-01 -.253E+00 0.104E-02 0.247E-03 0.170E-02
-.265E+01 -.928E+00 0.106E+04 0.264E+01 0.954E+00 -.106E+04 0.175E-01 -.169E-01 -.278E+00 -.345E-03 0.353E-03 0.209E-02
-.706E+00 -.311E+01 0.106E+04 0.712E+00 0.309E+01 -.106E+04 0.687E-02 0.126E-01 -.289E+00 -.396E-03 0.350E-03 0.219E-02
0.201E+01 -.581E+00 0.106E+04 -.203E+01 0.571E+00 -.106E+04 -.230E-01 -.201E-01 -.166E+00 -.120E-02 0.574E-04 0.207E-02
0.189E+01 -.260E+00 0.105E+04 -.190E+01 0.210E+00 -.105E+04 0.509E-02 -.205E-01 -.266E+00 0.129E-03 -.937E-03 0.205E-02
-.286E+01 0.192E+01 0.105E+04 0.286E+01 -.191E+01 -.105E+04 0.268E-01 -.356E-01 -.296E+00 0.918E-03 0.147E-04 0.197E-02
-.346E+00 0.147E+01 0.105E+04 0.340E+00 -.145E+01 -.105E+04 0.180E-01 -.119E-01 -.270E+00 0.193E-03 -.491E-03 0.202E-02
0.998E+00 0.238E+01 0.106E+04 -.106E+01 -.235E+01 -.106E+04 0.352E-02 -.108E-01 -.272E+00 -.976E-03 0.302E-03 0.211E-02
-.181E+00 -.119E+01 0.105E+04 0.193E+00 0.121E+01 -.105E+04 -.970E-02 -.302E-02 -.277E+00 0.899E-03 -.956E-04 0.202E-02
0.170E+01 0.120E+02 -.759E+03 -.192E+01 -.119E+02 0.759E+03 0.228E+00 -.118E+00 0.133E+00 -.893E-03 0.439E-03 0.122E-02
0.111E+02 -.118E+02 -.773E+03 -.111E+02 0.116E+02 0.772E+03 0.234E-02 0.185E+00 0.200E+00 -.246E-04 -.391E-03 0.105E-02
0.152E+02 0.773E+01 -.786E+03 -.149E+02 -.757E+01 0.786E+03 -.268E+00 -.164E+00 0.727E-01 0.276E-03 0.140E-03 0.726E-03
0.581E+01 -.472E+01 -.780E+03 -.578E+01 0.472E+01 0.779E+03 -.258E-01 -.186E-02 0.452E+00 0.815E-03 -.524E-03 0.115E-02
-.206E+01 0.135E+02 -.776E+03 0.211E+01 -.135E+02 0.775E+03 -.467E-01 -.295E-01 0.539E+00 -.423E-03 0.187E-03 0.168E-02
-.647E+00 -.627E-01 -.788E+03 0.663E+00 0.621E-01 0.788E+03 -.929E-02 0.771E-02 0.472E+00 -.186E-03 -.171E-04 0.164E-02
0.407E+01 0.109E+02 -.777E+03 -.407E+01 -.109E+02 0.777E+03 -.351E-02 -.417E-02 0.449E+00 -.681E-03 0.532E-03 0.121E-02
0.471E+01 -.459E+01 -.781E+03 -.466E+01 0.458E+01 0.781E+03 -.448E-01 0.989E-02 0.537E+00 0.454E-03 -.750E-03 0.151E-02
-.105E+02 -.691E+01 -.779E+03 0.105E+02 0.690E+01 0.779E+03 0.973E-02 -.472E-02 0.460E+00 -.272E-04 0.147E-03 0.175E-02
-.125E+02 0.820E+01 -.757E+03 0.125E+02 -.827E+01 0.756E+03 0.165E-02 0.653E-01 0.550E+00 -.279E-03 0.213E-03 0.176E-02
-.626E+01 -.118E+02 -.751E+03 0.624E+01 0.118E+02 0.751E+03 0.198E-01 -.103E-01 0.426E+00 -.762E-03 0.356E-03 0.160E-02
-.340E+01 0.359E+01 -.778E+03 0.343E+01 -.363E+01 0.778E+03 -.343E-01 0.307E-01 0.541E+00 0.901E-03 -.935E-04 0.130E-02
-.510E+01 -.801E+01 -.784E+03 0.510E+01 0.800E+01 0.784E+03 -.910E-02 0.233E-01 0.463E+00 -.590E-03 0.364E-03 0.155E-02
0.185E+01 0.138E+01 -.783E+03 -.189E+01 -.134E+01 0.783E+03 0.355E-01 -.354E-01 0.532E+00 0.501E-03 0.337E-04 0.122E-02
0.995E+00 -.128E+02 -.774E+03 -.106E+01 0.128E+02 0.774E+03 0.623E-01 -.132E-01 0.554E+00 0.325E-03 -.403E-03 0.149E-02
-.395E+01 0.400E+01 -.792E+03 0.394E+01 -.400E+01 0.791E+03 0.138E-01 0.916E-02 0.387E+00 0.606E-03 -.235E-03 0.163E-02
-.385E+02 0.205E+02 -.243E+04 0.390E+02 -.205E+02 0.243E+04 -.513E+00 0.552E-01 0.793E+00 -.273E-03 0.338E-03 0.301E-05
0.439E+01 0.777E+02 -.256E+04 -.419E+01 -.781E+02 0.256E+04 -.206E+00 0.359E+00 0.972E+00 -.422E-03 0.516E-04 0.150E-03
0.585E+02 0.188E+02 -.244E+04 -.587E+02 -.189E+02 0.244E+04 0.107E+00 0.105E+00 0.199E+01 -.157E-03 0.924E-04 -.372E-03
-.314E+02 0.521E+02 -.260E+04 0.314E+02 -.521E+02 0.260E+04 -.176E-02 0.187E-01 0.693E+00 0.843E-04 -.402E-04 0.459E-03
0.105E+02 -.814E+02 -.253E+04 -.104E+02 0.818E+02 0.253E+04 -.195E+00 -.406E+00 0.806E+00 0.400E-04 0.134E-03 -.177E-03
0.485E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.160E-01 0.136E-01 0.925E+00 0.385E-03 -.295E-03 0.267E-03
0.421E+02 -.471E+02 -.259E+04 -.422E+02 0.473E+02 0.259E+04 0.145E+00 -.250E+00 0.731E+00 0.168E-03 -.204E-03 0.228E-04
0.146E+01 0.117E+02 -.263E+04 -.146E+01 -.118E+02 0.263E+04 -.678E-02 0.237E-01 0.940E+00 -.854E-04 -.232E-03 0.542E-03
0.321E+02 0.405E+02 -.260E+04 -.323E+02 -.408E+02 0.260E+04 0.206E+00 0.380E+00 0.120E+01 -.739E-04 -.808E-04 -.689E-04
0.356E+02 0.666E+01 -.260E+04 -.359E+02 -.665E+01 0.259E+04 0.393E+00 -.203E-01 0.106E+01 0.282E-03 -.395E-04 -.220E-04
-.612E+01 0.163E+02 -.263E+04 0.611E+01 -.163E+02 0.263E+04 0.380E-02 -.469E-02 0.973E+00 0.412E-03 -.183E-03 0.266E-03
-.520E+02 0.984E+01 -.258E+04 0.521E+02 -.983E+01 0.258E+04 -.553E-01 -.693E-02 0.827E+00 0.144E-03 0.138E-03 0.407E-03
-.545E+01 0.271E+01 -.263E+04 0.545E+01 -.278E+01 0.263E+04 -.256E-02 0.698E-01 0.982E+00 -.391E-03 0.165E-04 0.312E-03
-.434E+02 -.552E+02 -.257E+04 0.434E+02 0.552E+02 0.257E+04 -.139E-02 0.286E-01 0.567E+00 -.251E-03 0.365E-03 0.223E-03
-.794E+00 -.311E+02 -.262E+04 0.822E+00 0.310E+02 0.262E+04 -.253E-01 0.290E-01 0.951E+00 0.919E-04 -.929E-04 0.455E-04
-.105E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.377E-01 -.157E-02 0.976E+00 0.456E-04 0.244E-04 0.468E-03
-.446E+02 0.919E+02 -.270E+03 0.485E+02 -.992E+02 0.269E+03 -.368E+01 0.720E+01 0.157E+01 -.458E-05 -.773E-05 -.478E-04
-.456E+02 -.653E+02 -.246E+03 0.495E+02 0.712E+02 0.241E+03 -.363E+01 -.565E+01 0.461E+01 -.322E-05 0.141E-04 -.614E-04
-.357E+02 0.551E+00 -.315E+03 0.425E+02 -.113E+00 0.317E+03 -.694E+01 -.422E+00 -.198E+01 -.619E-05 -.276E-06 -.508E-04
0.564E+02 -.767E+02 -.326E+03 -.603E+02 0.838E+02 0.328E+03 0.388E+01 -.712E+01 -.169E+01 -.195E-04 0.118E-04 -.492E-04
0.677E+01 0.299E+02 -.167E+04 -.360E+02 -.233E+02 0.170E+04 0.286E+02 -.678E+01 -.255E+02 -.314E-04 0.865E-05 -.357E-03
0.139E+03 0.640E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.163E+02 0.373E+02 0.589E+01 -.123E-03 -.396E-04 -.268E-03
-.322E+03 0.346E+02 -.144E+04 0.370E+03 -.379E+02 0.144E+04 -.482E+02 0.378E+01 0.647E+01 -.172E-04 -.491E-04 -.322E-03
0.134E+03 -.235E+03 -.143E+04 -.155E+03 0.274E+03 0.145E+04 0.218E+02 -.388E+02 -.212E+02 -.556E-04 -.302E-05 -.318E-03
0.962E+02 0.155E+03 -.145E+04 -.101E+03 -.164E+03 0.146E+04 0.569E+01 0.865E+01 -.169E+01 -.352E-04 -.508E-04 -.325E-03
-----------------------------------------------------------------------------------------------
-.138E+02 0.172E+01 0.339E+02 0.384E-12 0.114E-12 0.114E-11 0.138E+02 -.172E+01 -.340E+02 -.280E-03 -.125E-03 0.651E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08743 6.40136 29.04849 -0.007677 0.007424 -0.179002
9.70159 8.80167 29.04850 -0.001453 -0.004207 -0.181354
8.31579 6.40133 29.04861 0.005203 0.007547 -0.177378
6.92989 8.80168 29.04823 -0.002719 0.004363 -0.209796
12.47303 4.00081 29.04816 -0.008719 -0.003235 -0.168412
11.08693 1.60023 29.04793 -0.018990 -0.004258 -0.208905
9.70155 4.00094 29.04817 -0.002077 -0.002571 -0.207255
2.77208 1.60036 29.04820 -0.009226 0.001280 -0.172047
15.24507 8.80216 29.04817 -0.003012 0.020210 -0.202317
13.85916 6.40171 29.04827 -0.004975 0.013331 -0.169447
12.47334 8.80173 29.04812 0.000478 0.004940 -0.204416
5.54409 6.40159 29.04850 0.000575 0.012135 -0.169222
8.31615 1.60032 29.04805 0.014891 -0.005525 -0.208290
6.93019 4.00086 29.04846 0.008371 -0.000346 -0.170309
5.54433 1.60035 29.04827 0.006558 -0.004675 -0.170025
4.15821 4.00095 29.04786 -0.003791 0.002233 -0.189233
12.47307 7.20093 2.26711 -0.003279 -0.024438 0.132956
11.08762 4.80129 2.26700 0.015171 0.004259 0.125871
9.70156 7.20123 2.26790 0.003023 -0.008664 0.178121
2.77322 4.80009 2.26909 0.041070 -0.039367 0.241830
5.54361 0.00013 2.26699 -0.015962 -0.006160 0.128231
4.15767 2.40170 2.26870 -0.018566 0.038550 0.223846
2.77258 0.00020 2.26685 0.017816 0.001300 0.116476
1.38789 2.40138 2.26798 0.080684 0.037904 0.185411
8.31581 4.80142 2.26697 0.006010 0.009603 0.117102
6.93017 7.20127 2.26699 0.011848 -0.003604 0.124253
5.54275 4.80030 2.26863 -0.046032 -0.030047 0.201486
4.15805 7.19987 2.26766 -0.001682 -0.071906 0.153278
9.70186 2.39989 2.26694 0.021094 -0.023568 0.124705
8.31611 0.00051 2.26705 0.013108 0.007834 0.124766
6.92865 2.40106 2.26751 -0.058740 0.020663 0.146761
11.08714 0.00051 2.26693 0.002775 0.011986 0.111843
5.53429 3.19833 4.53444 0.006203 0.002795 0.040922
4.16025 5.58837 4.54041 0.002992 0.002580 0.048000
2.78534 3.20206 4.54818 -0.001968 -0.001169 0.043938
12.47399 5.59691 4.52232 0.001313 -0.003169 0.056774
6.93598 0.79650 4.51600 -0.000678 0.005608 0.053595
11.09182 7.99624 4.52020 0.006272 0.006916 0.045804
4.15951 0.79126 4.51981 0.000913 0.007352 0.057580
13.86439 7.99719 4.51523 0.001899 0.000651 0.053028
9.70317 5.59339 4.52369 0.000591 -0.009433 0.044791
8.32228 3.18935 4.51007 -0.007134 0.000737 0.055608
6.93431 5.60012 4.51661 -0.003254 -0.008202 0.056442
11.09241 3.19323 4.51569 -0.002256 -0.001777 0.056571
8.31627 7.99603 4.52168 -0.008722 0.005949 0.046035
1.38627 0.79747 4.51518 -0.001035 0.002894 0.051170
5.54247 8.00002 4.51313 -0.002666 -0.001333 0.053737
9.70411 0.79468 4.52662 0.001741 0.004390 0.044033
6.95804 3.98633 6.78282 -0.009981 0.007727 0.000281
5.55717 1.56515 6.81273 -0.007122 0.016743 -0.001528
4.16051 3.98137 6.88253 0.007424 -0.003805 -0.120697
8.32356 1.58489 6.83318 -0.000192 0.004546 -0.011955
5.55973 6.40862 6.81134 -0.006982 -0.022806 0.005926
15.24889 8.79114 6.82645 0.003298 0.006673 -0.021539
13.85177 6.40481 6.81946 0.007978 -0.013180 -0.011192
12.47930 8.78771 6.82356 -0.003494 0.000159 -0.022828
2.76671 1.56633 6.81513 0.009383 0.016708 -0.003310
12.45524 3.99087 6.81932 0.017145 -0.002017 -0.012038
11.08977 1.58742 6.82588 -0.006874 -0.003664 -0.015542
9.70903 3.98803 6.82823 -0.007030 0.003341 -0.017953
9.70580 8.78242 6.82474 -0.004885 0.001131 -0.022196
8.32390 6.39101 6.83692 -0.006453 -0.007334 0.000791
6.93339 8.78824 6.82297 0.002025 -0.002468 -0.024206
11.08751 6.39087 6.82730 -0.001393 -0.001560 -0.022629
7.21637 3.38098 9.61508 0.162528 -0.097328 -0.079531
7.21532 4.89437 9.24593 0.279523 0.296126 -0.483657
5.17869 4.13862 9.39236 -0.124693 0.018464 -0.105462
3.78386 4.90085 9.32169 -0.033314 0.013569 0.043306
6.76659 4.22982 9.81031 -0.633524 -0.140149 -1.438793
4.21710 4.04843 9.11739 -0.202772 -0.031609 0.047818
8.47916 4.47194 11.72967 -0.090987 0.473467 0.251484
6.43816 5.72223 12.51973 0.222406 0.441222 -0.445489
7.03557 4.53878 11.92999 0.391996 -0.961732 2.253381
-----------------------------------------------------------------------------------
total drift: 0.000585 0.000501 0.000389
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.0403772404 eV
energy without entropy= -455.0428042849 energy(sigma->0) = -455.04118626
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.841
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 0.276 7.199 7.843
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.842
26 0.367 0.277 7.199 7.843
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.202 7.843
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.841
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 0.365 0.273 7.199 7.838
49 0.379 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.377 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.615 0.352 2.117
66 1.150 0.636 0.352 2.138
67 1.138 0.718 0.336 2.192
68 1.168 0.623 0.349 2.140
69 0.148 0.645 0.000 0.792
70 0.147 0.640 0.000 0.787
71 0.154 0.624 0.000 0.779
72 0.155 0.623 0.000 0.778
73 0.526 0.690 0.113 1.329
--------------------------------------------------
tot 29.46 21.54 462.36 513.36
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): 5987.326
User time (sec): 4868.782
System time (sec): 1118.544
Elapsed time (sec): 5991.878
Maximum memory used (kb): 221168.
Average memory used (kb): N/A
Minor page faults: 194783
Major page faults: 0
Voluntary context switches: 3765