iterations/neb3_max1_image05_iter7_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 2024.10.02 20:25:35
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 1 2.77 2 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 32 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 13 2.77 6 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 2 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 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 9 2.77 2 2.77 1 2.77 21 2.78 30 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 8 2.77 12 2.77 5 2.77 14 2.77 15 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 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 41 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 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 20 2.77 33 2.77 24 2.77 27 2.77 31 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 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 2.78
33 2.78 16 2.78 14 2.78 12 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
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77
48 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 13 2.78 33 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.78 6 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 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 44 2.78 22 2.78 46 2.78 20 2.79
58 2.79 24 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.77 38 2.77 17 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 2.77 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 45 2.77 22 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 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 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.18
66 0.396 0.509 0.318- 69 0.98 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.441 0.338- 66 0.98 65 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.283 0.595 0.431-
73 0.399 0.473 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666673610 0.666689480 0.999892830
0.416684870 0.916677810 0.999892140
0.416686430 0.666688510 0.999895080
0.166682240 0.916684180 0.999880350
0.916670450 0.416674530 0.999890360
0.916658840 0.166664270 0.999876350
0.666681590 0.416680780 0.999880110
0.166674200 0.166674040 0.999889730
0.916664370 0.916719100 0.999881630
0.916665770 0.666709890 0.999891900
0.666682400 0.916687430 0.999880250
0.166676910 0.666704060 0.999895170
0.666718480 0.166667190 0.999878210
0.416703750 0.416679090 0.999894100
0.416707020 0.166669170 0.999891550
0.166682600 0.416684920 0.999881410
0.750023080 0.749971140 0.077995670
0.750023060 0.500029160 0.077992630
0.500024880 0.749995930 0.078018810
0.000119670 0.499937650 0.078055160
0.499995740 0.999999890 0.077992640
0.249944980 0.250091990 0.078044560
0.250042190 0.000008290 0.077987590
0.000096090 0.250073300 0.078022510
0.500010790 0.500039440 0.077989120
0.250042690 0.750002890 0.077991280
0.249962940 0.499954770 0.078037360
0.000073460 0.749888270 0.078009330
0.750068030 0.249956730 0.077990150
0.750032030 0.000030980 0.077991850
0.499913510 0.250045440 0.078005230
0.999993110 0.000033510 0.077986730
0.332599830 0.333089230 0.156104000
0.084197310 0.582038810 0.156308100
0.084457840 0.333481260 0.156588760
0.833619560 0.582911160 0.155684170
0.584102810 0.082945900 0.155458590
0.584019170 0.832797200 0.155604900
0.333950510 0.082387020 0.155597490
0.834041550 0.832904010 0.155429230
0.583893590 0.582538210 0.155724390
0.584542410 0.332155930 0.155247360
0.333804440 0.583259440 0.155476320
0.834187500 0.332563910 0.155450480
0.333684580 0.832775530 0.155654220
0.083489930 0.083044300 0.155432490
0.083285360 0.833201420 0.155353130
0.833875340 0.082754550 0.155821570
0.419978040 0.415154030 0.233434170
0.419704060 0.163004120 0.234513470
0.167869740 0.414670440 0.236950150
0.668193310 0.165059450 0.235215230
0.167699320 0.667469960 0.234454560
0.917570710 0.915593370 0.234982160
0.915813280 0.667069900 0.234741530
0.667939240 0.915240040 0.234884690
0.167951850 0.163125690 0.234602670
0.915557010 0.415642250 0.234743960
0.917565710 0.165326980 0.234966380
0.668020090 0.415348250 0.235045790
0.418056000 0.914684760 0.234925360
0.417947850 0.665622320 0.235342290
0.167693330 0.915290370 0.234862320
0.667220540 0.665603700 0.235012920
0.474868080 0.352532170 0.330805900
0.396131660 0.509475470 0.318378480
0.251731490 0.431155920 0.323243350
0.086007470 0.510865050 0.320840820
0.390481520 0.440720290 0.338061870
0.169347590 0.421892260 0.313819300
0.531763890 0.465455480 0.403858680
0.283166520 0.595230190 0.430630580
0.398854400 0.473225230 0.410227760
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66667361 0.66668948 0.99989283
0.41668487 0.91667781 0.99989214
0.41668643 0.66668851 0.99989508
0.16668224 0.91668418 0.99988035
0.91667045 0.41667453 0.99989036
0.91665884 0.16666427 0.99987635
0.66668159 0.41668078 0.99988011
0.16667420 0.16667404 0.99988973
0.91666437 0.91671910 0.99988163
0.91666577 0.66670989 0.99989190
0.66668240 0.91668743 0.99988025
0.16667691 0.66670406 0.99989517
0.66671848 0.16666719 0.99987821
0.41670375 0.41667909 0.99989410
0.41670702 0.16666917 0.99989155
0.16668260 0.41668492 0.99988141
0.75002308 0.74997114 0.07799567
0.75002306 0.50002916 0.07799263
0.50002488 0.74999593 0.07801881
0.00011967 0.49993765 0.07805516
0.49999574 0.99999989 0.07799264
0.24994498 0.25009199 0.07804456
0.25004219 0.00000829 0.07798759
0.00009609 0.25007330 0.07802251
0.50001079 0.50003944 0.07798912
0.25004269 0.75000289 0.07799128
0.24996294 0.49995477 0.07803736
0.00007346 0.74988827 0.07800933
0.75006803 0.24995673 0.07799015
0.75003203 0.00003098 0.07799185
0.49991351 0.25004544 0.07800523
0.99999311 0.00003351 0.07798673
0.33259983 0.33308923 0.15610400
0.08419731 0.58203881 0.15630810
0.08445784 0.33348126 0.15658876
0.83361956 0.58291116 0.15568417
0.58410281 0.08294590 0.15545859
0.58401917 0.83279720 0.15560490
0.33395051 0.08238702 0.15559749
0.83404155 0.83290401 0.15542923
0.58389359 0.58253821 0.15572439
0.58454241 0.33215593 0.15524736
0.33380444 0.58325944 0.15547632
0.83418750 0.33256391 0.15545048
0.33368458 0.83277553 0.15565422
0.08348993 0.08304430 0.15543249
0.08328536 0.83320142 0.15535313
0.83387534 0.08275455 0.15582157
0.41997804 0.41515403 0.23343417
0.41970406 0.16300412 0.23451347
0.16786974 0.41467044 0.23695015
0.66819331 0.16505945 0.23521523
0.16769932 0.66746996 0.23445456
0.91757071 0.91559337 0.23498216
0.91581328 0.66706990 0.23474153
0.66793924 0.91524004 0.23488469
0.16795185 0.16312569 0.23460267
0.91555701 0.41564225 0.23474396
0.91756571 0.16532698 0.23496638
0.66802009 0.41534825 0.23504579
0.41805600 0.91468476 0.23492536
0.41794785 0.66562232 0.23534229
0.16769333 0.91529037 0.23486232
0.66722054 0.66560370 0.23501292
0.47486808 0.35253217 0.33080590
0.39613166 0.50947547 0.31837848
0.25173149 0.43115592 0.32324335
0.08600747 0.51086505 0.32084082
0.39048152 0.44072029 0.33806187
0.16934759 0.42189226 0.31381930
0.53176389 0.46545548 0.40385868
0.28316652 0.59523019 0.43063058
0.39885440 0.47322523 0.41022776
position of ions in cartesian coordinates (Angst):
11.08710343 6.40124374 29.04929647
9.70130108 8.80151595 29.04927643
8.31551519 6.40123442 29.04936184
6.92958223 8.80157711 29.04893390
12.47284802 4.00071593 29.04922471
11.08679993 1.60023316 29.04881769
9.70128118 4.00077594 29.04892693
2.77184939 1.60032697 29.04920641
15.24475268 8.80191239 29.04897109
13.85885465 6.40143970 29.04926945
12.47305202 8.80160831 29.04893099
5.54377085 6.40138373 29.04936446
8.31575234 1.60026120 29.04887173
6.92979250 4.00075972 29.04933337
5.54391126 1.60028021 29.04925929
4.15786533 4.00081569 29.04896469
12.47285839 7.20087568 2.26596218
11.08731730 4.80104850 2.26587387
9.70129077 7.20111370 2.26663446
2.77270613 4.80016986 2.26769051
11.08685215 9.60153598 2.26587416
4.15748744 2.40126751 2.26738256
2.77223871 0.00007960 2.26572744
1.38733417 2.40108805 2.26674195
8.31551325 4.80114720 2.26577189
6.92980181 7.20118053 2.26583464
5.54278838 4.80033424 2.26717338
4.15778257 7.20008000 2.26635904
9.70155187 2.39996880 2.26580182
8.31570184 0.00029746 2.26585120
6.92860548 2.40082055 2.26623993
11.08700936 0.00032175 2.26570246
5.53396454 3.19816858 4.53519741
4.15999019 5.58846719 4.54112701
2.78501231 3.20193267 4.54928086
12.47359556 5.59684309 4.52300034
6.93569589 0.79640813 4.51644670
11.09153176 7.99613316 4.52069736
4.15918423 0.79104202 4.52048208
13.86409698 7.99715870 4.51559372
9.70284127 5.59326220 4.52416883
8.32205303 3.18920746 4.51030996
6.93412598 5.60018712 4.51696180
11.09210479 3.19312470 4.51621108
8.31597707 7.99592510 4.52213022
1.38599643 0.79735292 4.51568843
5.54218686 8.00001430 4.51338283
9.70383821 0.79457088 4.52699214
6.95764013 3.98611680 6.78182522
5.55682213 1.56509010 6.81318149
4.15985987 3.98147359 6.88397291
8.32319121 1.58482442 6.83356930
5.55935193 6.40873754 6.81147001
15.24856075 8.79110366 6.82679806
13.85139888 6.40489635 6.81980718
12.47896294 8.78771114 6.82396632
2.76634447 1.56625735 6.81577296
12.45478103 3.99080446 6.81987778
11.08944111 1.58739312 6.82633961
9.70873418 3.98798161 6.82864666
9.70545429 8.78237960 6.82514788
8.32359006 6.39099736 6.83726070
6.93306557 8.78819439 6.82331642
11.08714822 6.39081858 6.82769171
7.21905937 3.38485069 9.61070864
7.21612389 4.89174760 9.24966214
5.18101313 4.13975954 9.39099834
3.78551107 4.90508970 9.32119905
6.77234045 4.23159219 9.82151206
4.21627844 4.05081416 9.11720698
8.47584224 4.46908803 11.73306796
6.43906768 5.71512472 12.51085618
7.04535924 4.54368957 11.91810509
--------------------------------------------------------------------------------------------------------
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 4763 (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) : 0.4222746E+04 (-0.2538709E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.986078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792947
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400448.92411641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42127530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00094903
eigenvalues EBANDS = 2457.89961327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4222.74566824 eV
energy without entropy = 4222.74471922 energy(sigma->0) = 4222.74535190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4327133E+04 (-0.3929955E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.986078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792947
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400448.92411641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42127530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00197503
eigenvalues EBANDS = -1869.23053139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.38740047 eV
energy without entropy = -104.38542544 energy(sigma->0) = -104.38674213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3217884E+03 (-0.3012899E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.986078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792947
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400448.92411641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42127530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01396980
eigenvalues EBANDS = -2191.03483910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.17576335 eV
energy without entropy = -426.18973315 energy(sigma->0) = -426.18041995
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10912
total energy-change (2. order) :-0.8476409E+01 (-0.8341687E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.986078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792947
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400448.92411641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42127530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01141009
eigenvalues EBANDS = -2199.50868808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.65217204 eV
energy without entropy = -434.66358213 energy(sigma->0) = -434.65597540
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2846097E+00 (-0.2838972E+00)
number of electron 674.0000014 magnetization 69.8667176
augmentation part 188.4807317 magnetization 53.8353660
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14404.986078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10139E+02 rms(broyden)= 0.10139E+02
rms(prec ) = 0.10209E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64792947
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400448.92411641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.42127530
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01143327
eigenvalues EBANDS = -2199.79332097
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.93678175 eV
energy without entropy = -434.94821502 energy(sigma->0) = -434.94059284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9683
total energy-change (2. order) : 0.4899435E+02 (-0.1078440E+02)
number of electron 674.0000016 magnetization 66.9291513
augmentation part 199.3839752 magnetization 50.9428212
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.733081 electrons x Angstroem
Tr[quadrupol] -14391.980561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015722 eV
added-field ion interaction 13.283397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71865E+01 rms(broyden)= 0.71859E+01
rms(prec ) = 0.76725E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9300
0.9300
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.91985680
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399631.77808418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.27852722
PAW double counting = 52217.13499539 -50509.16440692
entropy T*S EENTRO = 0.01885525
eigenvalues EBANDS = -2897.20026783
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.94243038 eV
energy without entropy = -385.96128563 energy(sigma->0) = -385.94871547
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11406
total energy-change (2. order) :-0.4263229E+03 (-0.4629725E+02)
number of electron 674.0000013 magnetization 65.3067490
augmentation part 181.4509799 magnetization 45.7706172
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -6.645095 electrons x Angstroem
Tr[quadrupol] -14409.572014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.291815 eV
added-field ion interaction -160.061566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14954E+02 rms(broyden)= 0.14954E+02
rms(prec ) = 0.20036E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6297
1.1023 0.1571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1192.29880142
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400494.92992096
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.39401193
PAW double counting = 56370.64360734 -54697.76714170
entropy T*S EENTRO = -0.01182433
eigenvalues EBANDS = -2242.74095091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -812.26532332 eV
energy without entropy = -812.25349899 energy(sigma->0) = -812.26138187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10036
total energy-change (2. order) : 0.3129843E+03 (-0.1195605E+02)
number of electron 674.0000015 magnetization 62.5839246
augmentation part 195.9544712 magnetization 50.3223831
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.345472 electrons x Angstroem
Tr[quadrupol] -14407.712483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.160938 eV
added-field ion interaction 70.491740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91977E+01 rms(broyden)= 0.91973E+01
rms(prec ) = 0.10407E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6437
1.4335 0.3376 0.1602
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.98298438
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400189.55642971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.43533266
PAW double counting = 58430.32769807 -56783.05548579
entropy T*S EENTRO = -0.01726823
eigenvalues EBANDS = -2441.24591362
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -499.28098834 eV
energy without entropy = -499.26372011 energy(sigma->0) = -499.27523227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.9078291E+02 (-0.6753619E+01)
number of electron 674.0000015 magnetization 60.3209403
augmentation part 200.8981759 magnetization 47.9838534
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.070723 electrons x Angstroem
Tr[quadrupol] -14386.375123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000146 eV
added-field ion interaction -1.492506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54545E+01 rms(broyden)= 0.54544E+01
rms(prec ) = 0.70588E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7061
1.6945 0.6086 0.3975 0.1238
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15952972
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399557.20779295
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.95799418
PAW double counting = 61080.71352485 -59461.94356516
entropy T*S EENTRO = 0.00302642
eigenvalues EBANDS = -2887.02888450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.49807355 eV
energy without entropy = -408.50109997 energy(sigma->0) = -408.49908235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10323
total energy-change (2. order) : 0.1017787E+02 (-0.4390317E+01)
number of electron 674.0000015 magnetization 58.6619746
augmentation part 199.8749039 magnetization 43.9461565
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.296472 electrons x Angstroem
Tr[quadrupol] -14409.836117
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.154284 eV
added-field ion interaction -62.167305 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47031E+01 rms(broyden)= 0.47026E+01
rms(prec ) = 0.66687E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6842
1.8598 0.6398 0.4093 0.3839 0.1283
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.33059344
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400142.54727328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63100032
PAW double counting = 61475.94063042 -59849.29866443
entropy T*S EENTRO = -0.00841597
eigenvalues EBANDS = -2238.21616477
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.32020039 eV
energy without entropy = -398.31178441 energy(sigma->0) = -398.31739506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) : 0.1362419E+02 (-0.2351668E+01)
number of electron 674.0000016 magnetization 56.9424625
augmentation part 199.4768054 magnetization 41.1394939
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.797634 electrons x Angstroem
Tr[quadrupol] -14421.969512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018613 eV
added-field ion interaction -26.352227 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43615E+01 rms(broyden)= 0.43612E+01
rms(prec ) = 0.54543E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6683
2.1397 0.7181 0.4059 0.4059 0.1305 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.28134286
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400397.39552658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.40515452
PAW double counting = 61998.25636521 -60372.94082581
entropy T*S EENTRO = -0.01064452
eigenvalues EBANDS = -2007.13996761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.69600805 eV
energy without entropy = -384.68536354 energy(sigma->0) = -384.69245988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9950
total energy-change (2. order) : 0.1120049E+02 (-0.7052060E+00)
number of electron 674.0000016 magnetization 55.9357809
augmentation part 200.4862872 magnetization 39.7633674
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.069891 electrons x Angstroem
Tr[quadrupol] -14413.455527
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000143 eV
added-field ion interaction -3.143151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26071E+01 rms(broyden)= 0.26063E+01
rms(prec ) = 0.32357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6376
2.0854 0.6170 0.6170 0.3833 0.3833 0.1296 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.50888808
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400204.04067947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.60977364
PAW double counting = 62781.62345511 -61165.21842560
entropy T*S EENTRO = -0.00117226
eigenvalues EBANDS = -2201.82545297
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.49551957 eV
energy without entropy = -373.49434731 energy(sigma->0) = -373.49512882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) :-0.8108686E+00 (-0.3396683E+00)
number of electron 674.0000015 magnetization 55.2655251
augmentation part 200.8249626 magnetization 39.3064705
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.214870 electrons x Angstroem
Tr[quadrupol] -14408.171932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001351 eV
added-field ion interaction 6.457801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21580E+01 rms(broyden)= 0.21579E+01
rms(prec ) = 0.26705E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5966
2.0876 0.5509 0.5509 0.4375 0.4375 0.3586 0.1298 0.2204
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.10863193
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400077.44588156
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.10317449
PAW double counting = 62615.27964746 -60998.05671011
entropy T*S EENTRO = -0.00247921
eigenvalues EBANDS = -2338.14086506
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.30638818 eV
energy without entropy = -374.30390898 energy(sigma->0) = -374.30556178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10125
total energy-change (2. order) : 0.3158698E+00 (-0.1274128E+00)
number of electron 674.0000015 magnetization 53.7813919
augmentation part 200.8683345 magnetization 37.7594429
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.302388 electrons x Angstroem
Tr[quadrupol] -14405.422311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002675 eV
added-field ion interaction 13.599127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13704E+01 rms(broyden)= 0.13703E+01
rms(prec ) = 0.15497E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
2.1305 0.8120 0.8120 0.5749 0.3971 0.3971 0.1298 0.2442 0.1983
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.24863386
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400011.92108650
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.36806455
PAW double counting = 62590.82699644 -60973.44917967
entropy T*S EENTRO = -0.01135814
eigenvalues EBANDS = -2408.90068281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.99051838 eV
energy without entropy = -373.97916024 energy(sigma->0) = -373.98673233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10467
total energy-change (2. order) :-0.4542202E+01 (-0.1387950E+00)
number of electron 674.0000015 magnetization 51.5563558
augmentation part 201.0460651 magnetization 35.6339519
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.431539 electrons x Angstroem
Tr[quadrupol] -14399.809841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005448 eV
added-field ion interaction 16.832284 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13134E+01 rms(broyden)= 0.13133E+01
rms(prec ) = 0.15087E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
2.0945 0.9929 0.9929 0.5007 0.5007 0.3724 0.3724 0.1298 0.2302 0.2146
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.47901766
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399902.59175747
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.89336798
PAW double counting = 62662.17489710 -61045.61068746
entropy T*S EENTRO = -0.00590587
eigenvalues EBANDS = -2521.71974598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.53272015 eV
energy without entropy = -378.52681428 energy(sigma->0) = -378.53075153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10652
total energy-change (2. order) :-0.5560023E+01 (-0.1429735E+00)
number of electron 674.0000015 magnetization 49.1331159
augmentation part 200.9435369 magnetization 34.0690096
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.638586 electrons x Angstroem
Tr[quadrupol] -14397.783837
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011930 eV
added-field ion interaction 40.150514 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15059E+01 rms(broyden)= 0.15058E+01
rms(prec ) = 0.18656E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6471
1.7637 1.1806 1.1806 0.6793 0.6793 0.3830 0.3830 0.1298 0.2922 0.2509
0.1954
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.79076644
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399858.58852277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.98675973
PAW double counting = 62639.31655568 -61021.34808864
entropy T*S EENTRO = -0.02292757
eigenvalues EBANDS = -2593.07538019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.09274342 eV
energy without entropy = -384.06981585 energy(sigma->0) = -384.08510090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.3416835E+01 (-0.1588801E+00)
number of electron 674.0000015 magnetization 47.2685010
augmentation part 200.5747276 magnetization 32.3492581
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.778401 electrons x Angstroem
Tr[quadrupol] -14397.608189
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017726 eV
added-field ion interaction 35.006624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98708E+00 rms(broyden)= 0.98705E+00
rms(prec ) = 0.11288E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6603
1.8127 1.8127 0.8836 0.6803 0.6803 0.5313 0.3632 0.3632 0.1298 0.2509
0.2244 0.1908
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.64107994
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399881.88131823
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.68234217
PAW double counting = 62527.09421743 -60906.21586081
entropy T*S EENTRO = -0.00102163
eigenvalues EBANDS = -2568.67711153
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.50957878 eV
energy without entropy = -387.50855715 energy(sigma->0) = -387.50923824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10326
total energy-change (2. order) :-0.2617569E+01 (-0.5974311E-01)
number of electron 674.0000015 magnetization 45.1318984
augmentation part 200.5100343 magnetization 30.6738701
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.892124 electrons x Angstroem
Tr[quadrupol] -14397.238530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023284 eV
added-field ion interaction 32.135754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69026E+00 rms(broyden)= 0.69019E+00
rms(prec ) = 0.72936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6722
1.9515 1.9515 0.7961 0.7961 0.6596 0.6596 0.3830 0.3830 0.3611 0.1298
0.2381 0.2381 0.1904
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.76465247
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399886.45003874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.66271552
PAW double counting = 62522.14423208 -60900.66251619
entropy T*S EENTRO = -0.00974587
eigenvalues EBANDS = -2562.42454090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.12714774 eV
energy without entropy = -390.11740187 energy(sigma->0) = -390.12389912
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10551
total energy-change (2. order) :-0.2708190E+01 (-0.4280067E-01)
number of electron 674.0000015 magnetization 42.2291338
augmentation part 200.5098346 magnetization 28.3577928
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.935411 electrons x Angstroem
Tr[quadrupol] -14397.452963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025598 eV
added-field ion interaction 53.231323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67006E+00 rms(broyden)= 0.67005E+00
rms(prec ) = 0.73392E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7030
2.1055 2.1055 0.8454 0.8454 0.7127 0.7127 0.6268 0.3797 0.3797 0.1298
0.3325 0.2442 0.2311 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.85790716
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399871.90171058
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.56235029
PAW double counting = 62559.00845715 -60938.23768357
entropy T*S EENTRO = -0.01164967
eigenvalues EBANDS = -2597.96110287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.83533821 eV
energy without entropy = -392.82368853 energy(sigma->0) = -392.83145498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11459
total energy-change (2. order) :-0.3278120E+01 (-0.8008692E-01)
number of electron 674.0000015 magnetization 37.9637568
augmentation part 200.4586731 magnetization 25.1374084
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.933233 electrons x Angstroem
Tr[quadrupol] -14397.522596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025479 eV
added-field ion interaction 58.676209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67651E+00 rms(broyden)= 0.67647E+00
rms(prec ) = 0.75221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7301
2.2994 2.2994 1.0497 1.0497 0.6786 0.6786 0.6591 0.3754 0.3754 0.3898
0.1298 0.3043 0.2441 0.2274 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.30291234
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399869.05449628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.18121732
PAW double counting = 62533.91704386 -60913.34482286
entropy T*S EENTRO = -0.01273506
eigenvalues EBANDS = -2606.95067131
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.11345812 eV
energy without entropy = -396.10072306 energy(sigma->0) = -396.10921310
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12373
total energy-change (2. order) :-0.4219629E+01 (-0.1512079E+00)
number of electron 674.0000015 magnetization 34.4025250
augmentation part 200.3776263 magnetization 23.1902565
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.914445 electrons x Angstroem
Tr[quadrupol] -14397.269219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024463 eV
added-field ion interaction 46.581533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62873E+00 rms(broyden)= 0.62871E+00
rms(prec ) = 0.68160E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7537
2.9045 2.2096 1.1567 1.1567 0.6637 0.6637 0.5836 0.5836 0.3753 0.3753
0.1298 0.3536 0.1910 0.2464 0.2330 0.2330
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1400.20925179
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399876.22037124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.26049126
PAW double counting = 62459.39511463 -60838.43135257
entropy T*S EENTRO = -0.01368896
eigenvalues EBANDS = -2589.38062632
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.33308753 eV
energy without entropy = -400.31939857 energy(sigma->0) = -400.32852454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11992
total energy-change (2. order) :-0.3068481E+01 (-0.9687286E-01)
number of electron 674.0000015 magnetization 29.3389080
augmentation part 200.2753428 magnetization 19.3392603
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.865594 electrons x Angstroem
Tr[quadrupol] -14397.410433
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021919 eV
added-field ion interaction 41.510494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56465E+00 rms(broyden)= 0.56464E+00
rms(prec ) = 0.62084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8183
4.0820 2.1694 1.2399 1.2399 0.6570 0.6570 0.6993 0.6993 0.3773 0.3773
0.4195 0.1298 0.2978 0.2466 0.2304 0.1906 0.1989
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.14075635
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399883.41268871
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.10377450
PAW double counting = 62396.25934716 -60774.92228011
entropy T*S EENTRO = -0.01580424
eigenvalues EBANDS = -2578.40276699
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.40156816 eV
energy without entropy = -403.38576392 energy(sigma->0) = -403.39630008
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12717
total energy-change (2. order) :-0.4009738E+01 (-0.1641661E+00)
number of electron 674.0000015 magnetization 25.8554655
augmentation part 200.1126006 magnetization 17.8891075
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.724283 electrons x Angstroem
Tr[quadrupol] -14397.693148
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015347 eV
added-field ion interaction 28.250820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70531E+00 rms(broyden)= 0.70530E+00
rms(prec ) = 0.85274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8407
4.6753 2.2582 1.3067 1.3067 0.6737 0.6737 0.6863 0.6863 0.5131 0.3768
0.3768 0.1298 0.3104 0.3104 0.2402 0.2292 0.1903 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.88765539
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399896.97329357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.33490749
PAW double counting = 62308.30536057 -60686.56276975
entropy T*S EENTRO = -0.02630450
eigenvalues EBANDS = -2553.22495612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.41130662 eV
energy without entropy = -407.38500212 energy(sigma->0) = -407.40253845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11919
total energy-change (2. order) :-0.1745859E+01 (-0.7172734E-01)
number of electron 674.0000015 magnetization 24.7217205
augmentation part 200.0005060 magnetization 18.4467422
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.572288 electrons x Angstroem
Tr[quadrupol] -14399.015391
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009581 eV
added-field ion interaction 20.614754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74249E+00 rms(broyden)= 0.74249E+00
rms(prec ) = 0.90683E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7965
4.6502 2.2455 1.2998 1.2998 0.6718 0.6718 0.6899 0.6899 0.5109 0.3768
0.3768 0.1298 0.3100 0.3100 0.2406 0.2293 0.1905 0.1887 0.0511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.25735470
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399921.32140334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.12438834
PAW double counting = 62231.30740776 -60609.26722890
entropy T*S EENTRO = -0.02117864
eigenvalues EBANDS = -2522.08459977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.15716597 eV
energy without entropy = -409.13598733 energy(sigma->0) = -409.15010643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10670
total energy-change (2. order) :-0.3236685E+00 (-0.9151631E-02)
number of electron 674.0000015 magnetization 25.2417309
augmentation part 199.9694756 magnetization 19.4882396
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.509290 electrons x Angstroem
Tr[quadrupol] -14399.652868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007588 eV
added-field ion interaction 16.825944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71105E+00 rms(broyden)= 0.71105E+00
rms(prec ) = 0.86487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7928
4.6305 2.2320 1.2955 1.2955 0.5398 0.6779 0.6779 0.7067 0.7067 0.5348
0.3767 0.3767 0.3201 0.3201 0.1298 0.2403 0.2290 0.1914 0.1976 0.1777
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.47053799
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399932.60149443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.88734971
PAW double counting = 62201.38765340 -60579.22911784
entropy T*S EENTRO = -0.01848905
eigenvalues EBANDS = -2507.22536815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.48083448 eV
energy without entropy = -409.46234544 energy(sigma->0) = -409.47467147
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10292
total energy-change (2. order) : 0.2377600E+00 (-0.1450656E-02)
number of electron 674.0000015 magnetization 25.7277831
augmentation part 199.9802683 magnetization 19.7155105
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.535963 electrons x Angstroem
Tr[quadrupol] -14399.322627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008404 eV
added-field ion interaction 17.707146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71716E+00 rms(broyden)= 0.71716E+00
rms(prec ) = 0.87473E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7844
4.6157 2.2346 1.2963 1.2963 0.9160 0.6832 0.6832 0.7086 0.7086 0.5435
0.3767 0.3767 0.3199 0.3199 0.1298 0.2402 0.2291 0.1905 0.1880 0.2074
0.2074
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.35092472
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399927.72775797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.09637287
PAW double counting = 62212.74336930 -60590.61099877
entropy T*S EENTRO = -0.01989571
eigenvalues EBANDS = -2512.92318287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.24307453 eV
energy without entropy = -409.22317882 energy(sigma->0) = -409.23644263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) : 0.2121986E+00 (-0.7931604E-03)
number of electron 674.0000015 magnetization 25.8134018
augmentation part 199.9867865 magnetization 19.5588420
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.558846 electrons x Angstroem
Tr[quadrupol] -14399.055430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009137 eV
added-field ion interaction 18.463151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71427E+00 rms(broyden)= 0.71427E+00
rms(prec ) = 0.87200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7980
4.5932 2.2510 1.5571 1.3013 1.3013 0.6984 0.6984 0.6968 0.6968 0.5317
0.3763 0.3763 0.3626 0.3626 0.1298 0.3014 0.3014 0.2404 0.2294 0.1903
0.1891 0.1708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.10619663
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399923.87780949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.28426140
PAW double counting = 62220.02137668 -60597.88475741
entropy T*S EENTRO = -0.02121491
eigenvalues EBANDS = -2517.50702275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03087597 eV
energy without entropy = -409.00966106 energy(sigma->0) = -409.02380433
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10985
total energy-change (2. order) :-0.3360089E-02 (-0.1300898E-03)
number of electron 674.0000015 magnetization 26.1051530
augmentation part 199.9863763 magnetization 19.8117432
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.561796 electrons x Angstroem
Tr[quadrupol] -14399.020619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009233 eV
added-field ion interaction 18.560620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71332E+00 rms(broyden)= 0.71332E+00
rms(prec ) = 0.87065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8507
4.6145 2.7261 2.2711 1.3079 1.3079 0.7706 0.7706 0.6371 0.6371 0.6093
0.6093 0.5123 0.3766 0.3766 0.1298 0.3268 0.3268 0.2369 0.2369 0.2328
0.1910 0.1850 0.1738
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.20356835
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399923.40271283
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.27982990
PAW double counting = 62220.32804632 -60598.18458152
entropy T*S EENTRO = -0.02144094
eigenvalues EBANDS = -2518.08503923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.03423606 eV
energy without entropy = -409.01279512 energy(sigma->0) = -409.02708908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10390
total energy-change (2. order) : 0.3516129E-01 (-0.1117092E-03)
number of electron 674.0000015 magnetization 31.4725098
augmentation part 199.9897260 magnetization 25.0204254
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.569677 electrons x Angstroem
Tr[quadrupol] -14398.920933
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009494 eV
added-field ion interaction 18.821009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70782E+00 rms(broyden)= 0.70782E+00
rms(prec ) = 0.86413E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0680
7.1667 4.9923 2.3082 1.3500 1.3500 0.9624 0.9624 0.6754 0.6754 0.7466
0.7466 0.5578 0.3766 0.3766 0.1298 0.3447 0.3447 0.2978 0.2488 0.2402
0.2303 0.1909 0.1857 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.46369656
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399922.30741611
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.31930691
PAW double counting = 62221.42518495 -60599.27405793
entropy T*S EENTRO = -0.02225917
eigenvalues EBANDS = -2519.45162386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.99907477 eV
energy without entropy = -408.97681560 energy(sigma->0) = -408.99165505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17901
total energy-change (2. order) : 0.3228184E+00 (-0.3001962E-01)
number of electron 674.0000015 magnetization 35.6529078
augmentation part 199.9910771 magnetization 26.4209288
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.673519 electrons x Angstroem
Tr[quadrupol] -14397.242278
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013271 eV
added-field ion interaction 22.251724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70630E+00 rms(broyden)= 0.70629E+00
rms(prec ) = 0.86274E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1045
8.8139 4.9893 2.3101 1.3489 1.3489 0.9858 0.9858 0.7724 0.7724 0.6759
0.6759 0.5497 0.3766 0.3766 0.3513 0.3513 0.1298 0.2940 0.2618 0.2370
0.2313 0.2242 0.1909 0.1855 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.89063543
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399906.93587768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.16007285
PAW double counting = 62250.99715587 -60628.75617895
entropy T*S EENTRO = -0.01555071
eigenvalues EBANDS = -2538.86460705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.67625636 eV
energy without entropy = -408.66070565 energy(sigma->0) = -408.67107279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17586
total energy-change (2. order) : 0.2631092E+00 (-0.1379468E-01)
number of electron 674.0000015 magnetization 27.4497948
augmentation part 199.9738422 magnetization 17.1266389
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.742093 electrons x Angstroem
Tr[quadrupol] -14395.926293
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016111 eV
added-field ion interaction 24.517264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81116E+00 rms(broyden)= 0.81116E+00
rms(prec ) = 0.96602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9519
6.3808 2.2879 2.2879 2.2718 1.4352 1.4352 0.8829 0.8829 0.6783 0.6783
0.7465 0.7465 0.6144 0.3766 0.3766 0.3600 0.3600 0.1298 0.3028 0.2559
0.2299 0.2405 0.2405 0.1909 0.1856 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.15333486
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399891.84091184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.86236465
PAW double counting = 62285.42623539 -60663.14021175
entropy T*S EENTRO = -0.00552094
eigenvalues EBANDS = -2556.71653136
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.41314711 eV
energy without entropy = -408.40762617 energy(sigma->0) = -408.41130680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17892
total energy-change (2. order) :-0.1789755E+01 (-0.5093072E-01)
number of electron 674.0000015 magnetization 20.1142029
augmentation part 199.9220769 magnetization 12.5783259
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.539006 electrons x Angstroem
Tr[quadrupol] -14399.146097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008499 eV
added-field ion interaction 17.807693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73582E+00 rms(broyden)= 0.73581E+00
rms(prec ) = 0.88006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0278
8.0396 2.7378 2.7378 2.2641 1.5006 1.5006 0.8705 0.8705 0.6786 0.6786
0.7110 0.7110 0.6604 0.3767 0.3767 0.4278 0.3979 0.1298 0.3083 0.3083
0.2433 0.2433 0.2302 0.1909 0.1855 0.1985 0.1720
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.45137521
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399936.57761913
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.79259655
PAW double counting = 62202.59014045 -60580.19729591
entropy T*S EENTRO = -0.02375176
eigenvalues EBANDS = -2505.08644144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20290214 eV
energy without entropy = -410.17915038 energy(sigma->0) = -410.19498488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17913
total energy-change (2. order) :-0.1567113E+01 (-0.5901183E-01)
number of electron 674.0000015 magnetization 7.0915555
augmentation part 199.8306582 magnetization 2.7875568
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.277748 electrons x Angstroem
Tr[quadrupol] -14402.372567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002257 eV
added-field ion interaction 5.861476 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70363E+00 rms(broyden)= 0.70361E+00
rms(prec ) = 0.80446E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1821
11.7727 3.1849 3.1849 2.2769 1.5385 1.5385 0.9377 0.9377 0.6820 0.6820
0.7752 0.7752 0.5922 0.5922 0.3767 0.3767 0.3868 0.1298 0.3371 0.3059
0.2637 0.2479 0.2408 0.2302 0.1909 0.1720 0.1857 0.1824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.51140097
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399986.21947241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.26656176
PAW double counting = 62123.54839189 -60500.93712399
entropy T*S EENTRO = -0.01391148
eigenvalues EBANDS = -2443.77395586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.77001524 eV
energy without entropy = -411.75610376 energy(sigma->0) = -411.76537808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.2125440E+01 (-0.8536621E-01)
number of electron 674.0000015 magnetization 3.3526187
augmentation part 199.7633366 magnetization 2.1400078
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.112842 electrons x Angstroem
Tr[quadrupol] -14408.536232
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -2.381358 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38437E+00 rms(broyden)= 0.38433E+00
rms(prec ) = 0.40012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2093
13.7389 3.0418 3.0418 2.2160 1.5542 1.5542 0.9690 0.9690 0.7836 0.7836
0.6824 0.6824 0.5636 0.5636 0.3766 0.3766 0.3902 0.1298 0.3417 0.3145
0.2957 0.2610 0.2298 0.2383 0.2383 0.1909 0.1720 0.1857 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.27045114
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400064.54699815
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.22922275
PAW double counting = 62005.44877478 -60382.39299301
entropy T*S EENTRO = 0.01126984
eigenvalues EBANDS = -2357.76327598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.89545474 eV
energy without entropy = -413.90672459 energy(sigma->0) = -413.89921136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17011
total energy-change (2. order) :-0.9667834E+00 (-0.9413744E-02)
number of electron 674.0000015 magnetization 4.3075144
augmentation part 199.7987793 magnetization 3.8512857
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.201082 electrons x Angstroem
Tr[quadrupol] -14409.972577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001183 eV
added-field ion interaction -12.042897 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34864E+00 rms(broyden)= 0.34864E+00
rms(prec ) = 0.35985E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1847
13.6982 2.9850 2.9850 2.1682 1.5956 1.5956 0.9893 0.9893 0.7649 0.7649
0.6830 0.6830 0.5639 0.5639 0.4471 0.4471 0.3767 0.3767 0.3757 0.1298
0.3403 0.3065 0.2630 0.2303 0.2462 0.2409 0.1909 0.1720 0.1856 0.1818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.60810212
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400080.40568728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.22365235
PAW double counting = 62004.49803850 -60381.79122664
entropy T*S EENTRO = 0.00731628
eigenvalues EBANDS = -2331.85052736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.86223814 eV
energy without entropy = -414.86955442 energy(sigma->0) = -414.86467690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14477
total energy-change (2. order) :-0.1560477E+00 (-0.1152187E-02)
number of electron 674.0000015 magnetization 5.9955012
augmentation part 199.8203447 magnetization 5.3889953
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.169797 electrons x Angstroem
Tr[quadrupol] -14409.533957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000843 eV
added-field ion interaction -13.715512 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30604E+00 rms(broyden)= 0.30604E+00
rms(prec ) = 0.31947E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2232
14.3847 3.1649 3.1649 1.9583 1.7841 1.7841 1.1417 1.1417 0.8198 0.8198
0.6796 0.6796 0.6659 0.6659 0.5856 0.5856 0.3767 0.3767 0.1298 0.3739
0.3506 0.3054 0.2880 0.2302 0.2481 0.2412 0.2412 0.1909 0.1856 0.1720
0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.93582642
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400073.15776720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01913231
PAW double counting = 62033.17008643 -60410.77586087
entropy T*S EENTRO = 0.00725879
eigenvalues EBANDS = -2337.06505561
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01828584 eV
energy without entropy = -415.02554464 energy(sigma->0) = -415.02070544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17218
total energy-change (2. order) :-0.6089582E+00 (-0.7697587E-02)
number of electron 674.0000015 magnetization 5.5128269
augmentation part 199.8916502 magnetization 4.6032209
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.167978 electrons x Angstroem
Tr[quadrupol] -14409.114948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000825 eV
added-field ion interaction -15.072109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31399E+00 rms(broyden)= 0.31398E+00
rms(prec ) = 0.33925E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2582
15.9114 3.2175 3.2175 2.0814 2.0814 1.5726 1.2336 1.2336 0.8958 0.8958
0.6804 0.6804 0.6283 0.6283 0.5787 0.5787 0.3767 0.3767 0.3687 0.3687
0.1298 0.3181 0.3104 0.2590 0.2427 0.2427 0.2302 0.1719 0.1909 0.1928
0.1856 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.57924716
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400055.45039301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.25694561
PAW double counting = 62097.69152763 -60476.12998367
entropy T*S EENTRO = 0.00596458
eigenvalues EBANDS = -2352.42864626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.62724408 eV
energy without entropy = -415.63320865 energy(sigma->0) = -415.62923227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16660
total energy-change (2. order) :-0.2610517E+00 (-0.5849140E-02)
number of electron 674.0000015 magnetization 2.8747043
augmentation part 199.9612198 magnetization 2.0642815
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.208546 electrons x Angstroem
Tr[quadrupol] -14409.283823
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001272 eV
added-field ion interaction -19.334320 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21525E+00 rms(broyden)= 0.21524E+00
rms(prec ) = 0.22960E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3148
18.5746 2.9566 2.9566 2.2627 2.2627 1.4196 1.3292 1.3292 0.9324 0.9324
0.6812 0.6812 0.6300 0.6300 0.5565 0.5565 0.5629 0.3767 0.3767 0.4078
0.1298 0.3512 0.3147 0.3065 0.2302 0.2540 0.2432 0.2432 0.1909 0.1856
0.1818 0.1721 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.31658998
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400044.35299356
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.76000046
PAW double counting = 62129.89716988 -60508.97116058
entropy T*S EENTRO = 0.00564886
eigenvalues EBANDS = -2358.39164467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.88829574 eV
energy without entropy = -415.89394460 energy(sigma->0) = -415.89017869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15771
total energy-change (2. order) :-0.3626066E+00 (-0.3259382E-02)
number of electron 674.0000015 magnetization 1.5021012
augmentation part 200.0109096 magnetization 1.2008022
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.246467 electrons x Angstroem
Tr[quadrupol] -14409.824854
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001777 eV
added-field ion interaction -22.114663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15861E+00 rms(broyden)= 0.15860E+00
rms(prec ) = 0.18104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3502
20.3898 2.7895 2.7895 2.3558 2.3558 1.4490 1.4490 1.4025 0.9629 0.9629
0.6830 0.6830 0.6927 0.6927 0.5564 0.5564 0.5489 0.5190 0.3767 0.3767
0.3604 0.3604 0.1298 0.3085 0.2885 0.2302 0.2501 0.2432 0.2432 0.1909
0.1856 0.1818 0.1720 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.53574209
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400039.05351525
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.22242656
PAW double counting = 62125.37749142 -60504.69604112
entropy T*S EENTRO = 0.00463654
eigenvalues EBANDS = -2360.48973647
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.25090235 eV
energy without entropy = -416.25553890 energy(sigma->0) = -416.25244787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14730
total energy-change (2. order) :-0.1104815E+00 (-0.1322742E-02)
number of electron 674.0000015 magnetization 1.6582820
augmentation part 200.0467318 magnetization 1.6280325
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.232867 electrons x Angstroem
Tr[quadrupol] -14409.756446
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001586 eV
added-field ion interaction -20.199545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15460E+00 rms(broyden)= 0.15460E+00
rms(prec ) = 0.18632E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3425
20.6983 2.7829 2.7829 2.3862 2.3862 1.5123 1.5123 1.4480 0.9828 0.9828
0.6827 0.6827 0.7484 0.7484 0.5586 0.5586 0.5686 0.5686 0.3767 0.3767
0.3755 0.3755 0.1298 0.3192 0.3051 0.2756 0.2302 0.2430 0.2430 0.2460
0.1909 0.1856 0.1818 0.1720 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.45105043
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400024.17207075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98551111
PAW double counting = 62124.44809260 -60503.87990037
entropy T*S EENTRO = 0.00350582
eigenvalues EBANDS = -2377.04566656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.36138384 eV
energy without entropy = -416.36488966 energy(sigma->0) = -416.36255245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13259
total energy-change (2. order) :-0.4945367E-01 (-0.6553700E-03)
number of electron 674.0000015 magnetization 1.9040803
augmentation part 200.0597731 magnetization 1.8344693
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.192924 electrons x Angstroem
Tr[quadrupol] -14409.194551
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001089 eV
added-field ion interaction -16.159194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13744E+00 rms(broyden)= 0.13743E+00
rms(prec ) = 0.16604E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3313
20.8471 2.7857 2.7857 2.4447 2.4447 1.5376 1.5376 1.4706 1.0110 1.0110
0.8084 0.8084 0.6801 0.6801 0.6022 0.6022 0.5655 0.5655 0.3767 0.3767
0.4101 0.4032 0.3451 0.1298 0.3059 0.2921 0.2531 0.2454 0.2420 0.2308
0.2289 0.1909 0.1856 0.1818 0.1720 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.49189858
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -400005.74502834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.86922731
PAW double counting = 62130.36622379 -60509.83501321
entropy T*S EENTRO = 0.00366487
eigenvalues EBANDS = -2399.40990440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.41083752 eV
energy without entropy = -416.41450238 energy(sigma->0) = -416.41205914
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13159
total energy-change (2. order) :-0.7335601E-01 (-0.6218684E-03)
number of electron 674.0000015 magnetization 2.1313024
augmentation part 200.0758591 magnetization 2.0012953
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.147642 electrons x Angstroem
Tr[quadrupol] -14408.517036
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000638 eV
added-field ion interaction -11.925863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12197E+00 rms(broyden)= 0.12197E+00
rms(prec ) = 0.14501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3253
21.0302 2.7881 2.7881 2.5153 2.5153 1.5547 1.5122 1.5122 1.0903 1.0903
0.9123 0.9123 0.6800 0.6800 0.6204 0.6204 0.5574 0.5574 0.5368 0.3767
0.3767 0.3903 0.3564 0.1298 0.3090 0.3090 0.2718 0.2302 0.2428 0.2428
0.2479 0.1909 0.1856 0.1720 0.1818 0.1802 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.72568138
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399985.15882651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.72667526
PAW double counting = 62135.16000728 -60514.65907895
entropy T*S EENTRO = 0.00290531
eigenvalues EBANDS = -2424.12965117
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48419352 eV
energy without entropy = -416.48709883 energy(sigma->0) = -416.48516196
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14500
total energy-change (2. order) :-0.1125608E+00 (-0.1266856E-02)
number of electron 674.0000015 magnetization 2.1045980
augmentation part 200.1022375 magnetization 1.9025551
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.070395 electrons x Angstroem
Tr[quadrupol] -14407.373329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction -5.266153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97185E-01 rms(broyden)= 0.97183E-01
rms(prec ) = 0.11057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3231
21.2630 2.7777 2.7777 2.5139 2.3069 2.3069 1.3455 1.3455 1.2287 1.2287
0.9454 0.9454 0.6810 0.6810 0.6059 0.6059 0.5902 0.5902 0.5482 0.4744
0.3767 0.3767 0.3650 0.3650 0.1298 0.3060 0.3001 0.2664 0.2302 0.2428
0.2428 0.2464 0.1909 0.1856 0.1818 0.1720 0.1704 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.38588438
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399950.71080505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.50155993
PAW double counting = 62138.20076973 -60517.72532989
entropy T*S EENTRO = 0.00327272
eigenvalues EBANDS = -2465.10020006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.59675435 eV
energy without entropy = -416.60002707 energy(sigma->0) = -416.59784526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14250
total energy-change (2. order) :-0.1297720E+00 (-0.1175434E-02)
number of electron 674.0000015 magnetization 1.9037834
augmentation part 200.1329525 magnetization 1.6638312
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.018203 electrons x Angstroem
Tr[quadrupol] -14406.115056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.253085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80182E-01 rms(broyden)= 0.80179E-01
rms(prec ) = 0.87364E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3376
21.4637 2.7465 2.7465 2.9349 2.6371 2.6371 1.3055 1.3055 1.2446 1.2446
0.9567 0.9567 0.6813 0.6813 0.6948 0.6948 0.6131 0.6131 0.5727 0.5727
0.3767 0.3767 0.3752 0.3752 0.1298 0.3392 0.3094 0.2914 0.2637 0.2302
0.2419 0.2419 0.2455 0.1909 0.1856 0.1818 0.1720 0.1694 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.90525722
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399914.25863643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25901863
PAW double counting = 62138.50867280 -60518.05256890
entropy T*S EENTRO = 0.00287376
eigenvalues EBANDS = -2507.93923732
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72652636 eV
energy without entropy = -416.72940012 energy(sigma->0) = -416.72748428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13376
total energy-change (2. order) :-0.8901784E-01 (-0.7191799E-03)
number of electron 674.0000015 magnetization 1.6534697
augmentation part 200.1500383 magnetization 1.4033997
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.104461 electrons x Angstroem
Tr[quadrupol] -14404.867156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000319 eV
added-field ion interaction 6.256230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65062E-01 rms(broyden)= 0.65059E-01
rms(prec ) = 0.69289E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3415
21.6440 3.1535 2.8808 2.8808 2.7368 2.7368 1.3958 1.3958 1.2138 1.2138
0.9515 0.9515 0.6809 0.6809 0.7591 0.7591 0.6199 0.6199 0.5828 0.5828
0.3767 0.3767 0.4033 0.3739 0.3739 0.1298 0.3060 0.3060 0.2891 0.2604
0.2302 0.2419 0.2419 0.2449 0.1909 0.1856 0.1818 0.1720 0.1693 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.90809262
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399883.15654925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09219291
PAW double counting = 62138.65330845 -60518.17698126
entropy T*S EENTRO = 0.00324191
eigenvalues EBANDS = -2543.98694346
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81554420 eV
energy without entropy = -416.81878610 energy(sigma->0) = -416.81662483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13329
total energy-change (2. order) :-0.2216534E-01 (-0.7042345E-03)
number of electron 674.0000015 magnetization 1.3108292
augmentation part 200.1665619 magnetization 1.0557016
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.197024 electrons x Angstroem
Tr[quadrupol] -14403.382041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001136 eV
added-field ion interaction 10.036339 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53627E-01 rms(broyden)= 0.53624E-01
rms(prec ) = 0.54707E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3548
21.8515 4.1397 2.7429 2.7429 2.7670 2.7670 1.4876 1.4876 1.2603 1.2603
0.9401 0.9401 0.8223 0.8223 0.6809 0.6809 0.6314 0.6314 0.6065 0.6065
0.5222 0.3767 0.3767 0.3833 0.3833 0.1298 0.3462 0.3092 0.2978 0.2710
0.2554 0.2302 0.2452 0.2414 0.2414 0.1909 0.1856 0.1818 0.1720 0.1693
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.68738563
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399849.54568075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99345236
PAW double counting = 62141.61254370 -60521.13006378
entropy T*S EENTRO = 0.00288407
eigenvalues EBANDS = -2581.30632465
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83770954 eV
energy without entropy = -416.84059361 energy(sigma->0) = -416.83867090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13157
total energy-change (2. order) :-0.1449776E-02 (-0.6960957E-03)
number of electron 674.0000015 magnetization 0.7509007
augmentation part 200.1841994 magnetization 0.5323675
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.279400 electrons x Angstroem
Tr[quadrupol] -14401.809759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002284 eV
added-field ion interaction 12.565324 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56857E-01 rms(broyden)= 0.56855E-01
rms(prec ) = 0.63128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3726
22.0936 5.2213 2.7555 2.7555 2.6942 2.6942 1.5701 1.5701 1.3389 1.3389
0.9448 0.9448 0.6811 0.6811 0.8178 0.8178 0.6314 0.6314 0.6666 0.6666
0.5399 0.3767 0.3767 0.4620 0.3752 0.3752 0.1298 0.3490 0.3075 0.2955
0.2686 0.2302 0.2522 0.2417 0.2417 0.2441 0.1909 0.1856 0.1818 0.1720
0.1693 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.21522219
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399814.67947968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90644888
PAW double counting = 62152.20767855 -60531.80699827
entropy T*S EENTRO = 0.00260087
eigenvalues EBANDS = -2618.53272573
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83915931 eV
energy without entropy = -416.84176018 energy(sigma->0) = -416.84002627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12311
total energy-change (2. order) :-0.7010615E-01 (-0.4774650E-03)
number of electron 674.0000015 magnetization 0.3392851
augmentation part 200.1964665 magnetization 0.2231695
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.328300 electrons x Angstroem
Tr[quadrupol] -14400.594219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003153 eV
added-field ion interaction 11.825888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52351E-01 rms(broyden)= 0.52350E-01
rms(prec ) = 0.63282E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4002
22.3444 6.3532 2.7631 2.7631 2.6989 2.6989 1.9531 1.4059 1.4059 1.3682
0.9655 0.9655 0.9679 0.8418 0.8418 0.6810 0.6810 0.6239 0.6239 0.5983
0.5983 0.6042 0.3767 0.3767 0.3873 0.3873 0.1298 0.3587 0.3120 0.2990
0.2990 0.2650 0.2302 0.2488 0.2419 0.2419 0.2426 0.1909 0.1856 0.1818
0.1720 0.1693 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.47491639
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399789.82286833
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.77714704
PAW double counting = 62161.33195284 -60541.01151790
entropy T*S EENTRO = 0.00225393
eigenvalues EBANDS = -2642.50924331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90926546 eV
energy without entropy = -416.91151939 energy(sigma->0) = -416.91001677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11331
total energy-change (2. order) :-0.9167808E-01 (-0.2419745E-03)
number of electron 674.0000015 magnetization 0.1690131
augmentation part 200.1967035 magnetization 0.1425213
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.337054 electrons x Angstroem
Tr[quadrupol] -14400.212918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003324 eV
added-field ion interaction 11.135589 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35546E-01 rms(broyden)= 0.35545E-01
rms(prec ) = 0.40250E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4032
22.4483 6.7860 2.7617 2.7617 2.5941 2.5941 2.4097 1.4009 1.4009 1.2659
1.2659 0.9677 0.9677 0.8759 0.8759 0.6810 0.6810 0.6230 0.6230 0.5994
0.5994 0.5626 0.5626 0.3767 0.3767 0.3798 0.3798 0.1298 0.3570 0.3059
0.3059 0.2885 0.2644 0.2302 0.2471 0.2417 0.2417 0.2429 0.1909 0.1856
0.1818 0.1720 0.1693 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.78444743
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399782.45634139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.67577024
PAW double counting = 62165.44487041 -60545.15464423
entropy T*S EENTRO = 0.00225366
eigenvalues EBANDS = -2649.14539356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.00094354 eV
energy without entropy = -417.00319720 energy(sigma->0) = -417.00169476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11209
total energy-change (2. order) :-0.5781655E-01 (-0.1960755E-03)
number of electron 674.0000015 magnetization -0.0794633
augmentation part 200.1932373 magnetization -0.0654536
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.328778 electrons x Angstroem
Tr[quadrupol] -14400.194629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003162 eV
added-field ion interaction 10.862175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25904E-01 rms(broyden)= 0.25903E-01
rms(prec ) = 0.27772E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3874
22.6064 5.2614 2.5738 2.5738 2.8866 2.4804 1.5207 1.5207 1.0016 1.0016
0.9438 0.9438 0.7598 0.7598 0.6136 0.6136 0.5912 0.5912 0.5542 0.5542
0.3900 0.3900 0.1383 0.3647 0.3567 0.3149 0.3149 0.1668 0.1720 0.1693
0.1955 0.1817 0.1858 0.2998 0.2810 0.2629 0.2322 0.2424 0.2424 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.51119494
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399782.78139139
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62712605
PAW double counting = 62167.60512122 -60547.33051383
entropy T*S EENTRO = 0.00235676
eigenvalues EBANDS = -2648.54074773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05876010 eV
energy without entropy = -417.06111685 energy(sigma->0) = -417.05954568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12299
total energy-change (2. order) :-0.2678656E-01 (-0.3695954E-03)
number of electron 674.0000015 magnetization 0.0187146
augmentation part 200.1762007 magnetization 0.0927609
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.277146 electrons x Angstroem
Tr[quadrupol] -14400.831170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002247 eV
added-field ion interaction 9.983250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26867E-01 rms(broyden)= 0.26864E-01
rms(prec ) = 0.31015E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3955
22.2753 6.2866 2.5713 2.5713 2.9100 1.9612 1.9612 1.4877 1.4877 1.0008
1.0008 0.8803 0.8006 0.8006 0.6132 0.6132 0.6440 0.6440 0.5652 0.5212
0.5212 0.4027 0.3571 0.3571 0.3561 0.1454 0.3106 0.3106 0.1669 0.1720
0.1693 0.1961 0.1816 0.1858 0.2946 0.2713 0.2598 0.2323 0.2433 0.2433
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.63318448
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399798.07973783
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64357814
PAW double counting = 62158.35322147 -60538.00651351
entropy T*S EENTRO = 0.00253228
eigenvalues EBANDS = -2632.47990559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08554666 eV
energy without entropy = -417.08807894 energy(sigma->0) = -417.08639075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.3114061E-01 (-0.1447791E-03)
number of electron 674.0000015 magnetization 0.0835894
augmentation part 200.1701685 magnetization 0.1283952
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.272670 electrons x Angstroem
Tr[quadrupol] -14400.688452
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002175 eV
added-field ion interaction 9.822011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16070E-01 rms(broyden)= 0.16069E-01
rms(prec ) = 0.17071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4043
22.1340 7.4867 2.5742 2.5742 2.9295 2.0152 2.0152 1.4995 1.4995 1.0342
1.0342 0.9080 0.8093 0.8093 0.6044 0.6044 0.6427 0.6427 0.6080 0.5322
0.5322 0.4142 0.4142 0.1507 0.3648 0.1669 0.1694 0.1720 0.1965 0.1816
0.1857 0.3469 0.3170 0.3170 0.3084 0.2946 0.2714 0.2611 0.2323 0.2426
0.2426 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.47201818
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399796.54703883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.62125708
PAW double counting = 62159.45890571 -60539.09568419
entropy T*S EENTRO = 0.00240430
eigenvalues EBANDS = -2633.87664340
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11668727 eV
energy without entropy = -417.11909157 energy(sigma->0) = -417.11748870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11193
total energy-change (2. order) :-0.2914909E-01 (-0.1035747E-03)
number of electron 674.0000015 magnetization 0.0117115
augmentation part 200.1666631 magnetization 0.0315558
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.271571 electrons x Angstroem
Tr[quadrupol] -14400.503573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002158 eV
added-field ion interaction 9.782434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11630E-01 rms(broyden)= 0.11630E-01
rms(prec ) = 0.13517E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4034
22.2301 8.1073 2.5713 2.5713 2.9345 2.0534 2.0534 1.4820 1.4820 1.0075
1.0075 0.9925 0.8107 0.5960 0.5960 0.7056 0.7056 0.6748 0.6748 0.5975
0.5409 0.5409 0.4088 0.1513 0.3647 0.3479 0.3479 0.1669 0.1694 0.1720
0.1816 0.1857 0.1966 0.3313 0.3067 0.3067 0.2899 0.2669 0.2559 0.2320
0.2429 0.2429 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.43245832
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399793.96440899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59688877
PAW double counting = 62160.21510112 -60539.84148893
entropy T*S EENTRO = 0.00237559
eigenvalues EBANDS = -2636.43485613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14583636 eV
energy without entropy = -417.14821195 energy(sigma->0) = -417.14662822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10852
total energy-change (2. order) :-0.2576014E-01 (-0.4741519E-04)
number of electron 674.0000015 magnetization -0.0736389
augmentation part 200.1671490 magnetization -0.0470087
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.269347 electrons x Angstroem
Tr[quadrupol] -14400.395674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002122 eV
added-field ion interaction 9.702313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11521E-01 rms(broyden)= 0.11521E-01
rms(prec ) = 0.14159E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4167
22.3412 8.7406 2.9679 2.5716 2.5716 2.2273 2.2273 1.5213 1.5213 1.0577
1.0577 0.9727 0.9727 0.7580 0.7580 0.6211 0.6211 0.6621 0.6621 0.6103
0.5313 0.5313 0.4550 0.4001 0.3663 0.3663 0.3441 0.1477 0.3126 0.3126
0.1668 0.1693 0.1720 0.1961 0.1816 0.1857 0.2975 0.2779 0.2645 0.2323
0.2531 0.2429 0.2429 0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.35237208
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399792.25540708
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57069405
PAW double counting = 62159.58513043 -60539.21087679
entropy T*S EENTRO = 0.00240593
eigenvalues EBANDS = -2638.06400900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17159650 eV
energy without entropy = -417.17400243 energy(sigma->0) = -417.17239848
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11508
total energy-change (2. order) :-0.4624084E-01 (-0.6591033E-04)
number of electron 674.0000015 magnetization -0.0551516
augmentation part 200.1683598 magnetization -0.0188534
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.263056 electrons x Angstroem
Tr[quadrupol] -14400.362407
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002024 eV
added-field ion interaction 10.260579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10243E-01 rms(broyden)= 0.10243E-01
rms(prec ) = 0.12128E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
19.3072 8.1975 2.4319 2.4319 2.7047 2.1688 2.1688 1.2969 1.2969 1.0852
0.8702 0.8702 0.8199 0.7800 0.7800 0.6478 0.6478 0.5797 0.5797 0.4417
0.4417 0.3754 0.3754 0.3571 0.1417 0.1670 0.1707 0.1707 0.2121 0.1817
0.1854 0.3139 0.3043 0.2929 0.2740 0.2658 0.2412 0.2437 0.2450 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.91073630
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399791.20729514
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52371028
PAW double counting = 62158.60662629 -60538.23671556
entropy T*S EENTRO = 0.00243640
eigenvalues EBANDS = -2639.66542981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21783734 eV
energy without entropy = -417.22027374 energy(sigma->0) = -417.21864947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11286
total energy-change (2. order) :-0.4655950E-01 (-0.4580031E-04)
number of electron 674.0000015 magnetization -0.0426610
augmentation part 200.1679579 magnetization -0.0170916
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.254097 electrons x Angstroem
Tr[quadrupol] -14400.351441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001889 eV
added-field ion interaction 9.911096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86410E-02 rms(broyden)= 0.86407E-02
rms(prec ) = 0.10123E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3824
19.4051 8.6020 2.4178 2.4178 2.7050 2.3087 2.3087 1.3598 1.2732 1.2732
0.8776 0.8776 0.8305 0.8095 0.8095 0.6425 0.6425 0.5705 0.5705 0.4717
0.4300 0.3958 0.3554 0.3554 0.1419 0.3246 0.3152 0.2945 0.2945 0.1671
0.1705 0.1710 0.2131 0.1855 0.1814 0.2730 0.2622 0.2455 0.2455 0.2415
0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.56138920
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399791.45797953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.47831355
PAW double counting = 62158.50198267 -60538.13694029
entropy T*S EENTRO = 0.00249354
eigenvalues EBANDS = -2639.06174986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26439684 eV
energy without entropy = -417.26689038 energy(sigma->0) = -417.26522802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10217
total energy-change (2. order) :-0.2246017E-01 (-0.1472355E-04)
number of electron 674.0000015 magnetization -0.0185764
augmentation part 200.1683183 magnetization -0.0002933
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.247461 electrons x Angstroem
Tr[quadrupol] -14400.418166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001791 eV
added-field ion interaction 10.390598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52741E-02 rms(broyden)= 0.52737E-02
rms(prec ) = 0.56711E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3818
19.5078 8.7162 2.4756 2.4756 2.6374 2.4594 2.4594 1.7430 1.1681 1.1681
0.8732 0.8732 0.8922 0.6426 0.6426 0.7511 0.7511 0.6247 0.6150 0.6150
0.4532 0.4532 0.3824 0.3824 0.1352 0.3548 0.1669 0.1703 0.1712 0.1969
0.1853 0.1816 0.3182 0.3135 0.2932 0.2776 0.2721 0.2614 0.2417 0.2417
0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.04098839
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399792.35302107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45780728
PAW double counting = 62158.43496523 -60538.07426629
entropy T*S EENTRO = 0.00242881
eigenvalues EBANDS = -2638.64385324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28685701 eV
energy without entropy = -417.28928582 energy(sigma->0) = -417.28766661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9237
total energy-change (2. order) :-0.7778974E-02 (-0.8648280E-05)
number of electron 674.0000015 magnetization -0.0024910
augmentation part 200.1684741 magnetization 0.0080965
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.238854 electrons x Angstroem
Tr[quadrupol] -14400.536066
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001669 eV
added-field ion interaction 10.741870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34691E-02 rms(broyden)= 0.34688E-02
rms(prec ) = 0.37212E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3963
19.3351 9.5508 2.4482 2.4482 2.7407 2.7407 2.4011 1.8888 1.1718 0.8947
0.8947 0.9785 0.9785 0.9618 0.9618 0.6384 0.6384 0.7096 0.6184 0.5682
0.5682 0.4625 0.4258 0.1362 0.3794 0.3794 0.3537 0.1669 0.1703 0.1712
0.1814 0.1855 0.1977 0.3128 0.3128 0.2927 0.2733 0.2722 0.2572 0.2417
0.2424 0.2424 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.39238272
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399794.23117768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45247717
PAW double counting = 62157.63369540 -60537.27168654
entropy T*S EENTRO = 0.00247903
eigenvalues EBANDS = -2637.12089996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29463598 eV
energy without entropy = -417.29711501 energy(sigma->0) = -417.29546232
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8742
total energy-change (2. order) :-0.4004723E-02 (-0.6400848E-05)
number of electron 674.0000015 magnetization -0.0021774
augmentation part 200.1682759 magnetization 0.0025424
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.232854 electrons x Angstroem
Tr[quadrupol] -14400.622643
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001586 eV
added-field ion interaction 11.166767 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26957E-02 rms(broyden)= 0.26953E-02
rms(prec ) = 0.29085E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
19.2324 10.5446 3.0719 2.4413 2.4413 2.6347 2.5315 1.9042 1.4000 1.1118
1.1118 0.8786 0.8786 0.9151 0.9151 0.6394 0.6394 0.6785 0.6785 0.5865
0.5865 0.4570 0.4273 0.1333 0.3801 0.3801 0.3601 0.1668 0.1703 0.1714
0.1814 0.1854 0.1955 0.3285 0.3190 0.3091 0.2930 0.2589 0.2417 0.2426
0.2426 0.2464 0.2710 0.2725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.81736240
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399795.56073424
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45094530
PAW double counting = 62157.51054130 -60537.14772222
entropy T*S EENTRO = 0.00245331
eigenvalues EBANDS = -2636.21958043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29864070 eV
energy without entropy = -417.30109401 energy(sigma->0) = -417.29945847
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7779
total energy-change (2. order) :-0.1853941E-02 (-0.3107971E-05)
number of electron 674.0000015 magnetization 0.0081555
augmentation part 200.1679166 magnetization 0.0110084
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.229810 electrons x Angstroem
Tr[quadrupol] -14400.680881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001545 eV
added-field ion interaction 11.706425 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17221E-02 rms(broyden)= 0.17219E-02
rms(prec ) = 0.19379E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2927
13.0804 10.2900 3.0383 2.2749 2.2749 2.7478 2.1208 1.6975 1.3847 0.9736
0.9736 0.6881 0.6881 0.6763 0.6763 0.6656 0.6656 0.5634 0.5237 0.5237
0.4153 0.3831 0.3645 0.1393 0.3526 0.1865 0.1808 0.1664 0.1719 0.1710
0.3138 0.2952 0.2918 0.2222 0.2731 0.2661 0.2523 0.2463 0.2463 0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.35706154
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399796.25544247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45090080
PAW double counting = 62157.69072572 -60537.32718941
entropy T*S EENTRO = 0.00244507
eigenvalues EBANDS = -2636.06708978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30049464 eV
energy without entropy = -417.30293972 energy(sigma->0) = -417.30130967
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6916
total energy-change (2. order) :-0.5035833E-03 (-0.1450946E-05)
number of electron 674.0000015 magnetization -0.0150238
augmentation part 200.1677840 magnetization -0.0147038
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.229367 electrons x Angstroem
Tr[quadrupol] -14400.720050
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001539 eV
added-field ion interaction 12.368200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16230E-02 rms(broyden)= 0.16228E-02
rms(prec ) = 0.18393E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2953
13.5977 10.1983 3.3590 2.3057 2.3057 2.6390 2.1200 1.8478 1.3533 1.0773
0.9577 0.7003 0.7003 0.7307 0.7307 0.6695 0.6695 0.5945 0.5236 0.5236
0.4156 0.3953 0.1408 0.3647 0.3647 0.3428 0.1865 0.1808 0.1664 0.1721
0.1707 0.3115 0.2955 0.2186 0.2733 0.2671 0.2403 0.2461 0.2461 0.2530
0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.01884332
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399796.46401976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45155428
PAW double counting = 62157.97720600 -60537.61382111
entropy T*S EENTRO = 0.00245280
eigenvalues EBANDS = -2636.52130764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30099823 eV
energy without entropy = -417.30345103 energy(sigma->0) = -417.30181583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6749
total energy-change (2. order) :-0.7542214E-03 (-0.1128528E-05)
number of electron 674.0000015 magnetization 0.0035313
augmentation part 200.1680726 magnetization 0.0078475
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.227129 electrons x Angstroem
Tr[quadrupol] -14400.737146
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001509 eV
added-field ion interaction 12.247531 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11933E-02 rms(broyden)= 0.11930E-02
rms(prec ) = 0.14148E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
13.6444 10.5081 3.4885 2.2361 2.2361 2.6536 2.0444 1.9425 1.5659 1.0659
1.0659 0.9247 0.7028 0.7028 0.6797 0.6797 0.6165 0.6165 0.6219 0.5144
0.5144 0.4185 0.3904 0.3638 0.3622 0.1439 0.1665 0.1714 0.1714 0.1808
0.1865 0.3251 0.3115 0.2936 0.2168 0.2732 0.2672 0.2518 0.2455 0.2455
0.2458 0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.89820393
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399796.88117745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45116158
PAW double counting = 62157.97160690 -60537.60957876
entropy T*S EENTRO = 0.00244768
eigenvalues EBANDS = -2635.98251021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30175245 eV
energy without entropy = -417.30420013 energy(sigma->0) = -417.30256834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6557
total energy-change (2. order) :-0.2717826E-03 (-0.7237168E-06)
number of electron 674.0000015 magnetization 0.0064138
augmentation part 200.1678263 magnetization 0.0064902
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.226153 electrons x Angstroem
Tr[quadrupol] -14400.751064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001496 eV
added-field ion interaction 12.194902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61174E-03 rms(broyden)= 0.61128E-03
rms(prec ) = 0.75501E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2997
13.7023 10.5082 3.7434 2.2551 2.2551 2.5126 2.1614 2.1614 1.6775 1.1466
1.1466 0.9386 0.6956 0.6956 0.6783 0.6783 0.6794 0.6794 0.5588 0.5588
0.5036 0.5036 0.4011 0.1344 0.3886 0.3602 0.3666 0.3262 0.1865 0.1809
0.1665 0.1701 0.1719 0.3114 0.2933 0.2164 0.2735 0.2679 0.2517 0.2402
0.2461 0.2461 0.2458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.84558776
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399797.30596109
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45236443
PAW double counting = 62158.04788528 -60537.68502029
entropy T*S EENTRO = 0.00244667
eigenvalues EBANDS = -2635.50742088
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30202423 eV
energy without entropy = -417.30447091 energy(sigma->0) = -417.30283979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4865
total energy-change (2. order) :-0.1904634E-03 (-0.4455495E-06)
number of electron 674.0000015 magnetization -0.0014615
augmentation part 200.1677199 magnetization -0.0024346
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.225158 electrons x Angstroem
Tr[quadrupol] -14400.767833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001483 eV
added-field ion interaction 12.141255 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51018E-03 rms(broyden)= 0.50964E-03
rms(prec ) = 0.56721E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2971
14.1311 10.3527 3.8892 2.2480 2.2480 2.3853 2.3853 2.2026 1.6768 1.1716
1.1716 0.9704 0.6846 0.6846 0.8445 0.7015 0.7015 0.6180 0.5903 0.5903
0.5132 0.5132 0.1262 0.3977 0.3914 0.3624 0.3624 0.3664 0.1865 0.1809
0.1666 0.1719 0.1698 0.3212 0.3119 0.2934 0.2159 0.2733 0.2684 0.2518
0.2402 0.2457 0.2457 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.79195373
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399797.74976277
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45335459
PAW double counting = 62158.00281206 -60537.63927243
entropy T*S EENTRO = 0.00244545
eigenvalues EBANDS = -2635.01183920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30221469 eV
energy without entropy = -417.30466014 energy(sigma->0) = -417.30302984
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3954
total energy-change (2. order) :-0.6036968E-04 (-0.1419604E-06)
number of electron 674.0000015 magnetization 0.0002968
augmentation part 200.1677513 magnetization 0.0008979
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.224404 electrons x Angstroem
Tr[quadrupol] -14400.813261
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001473 eV
added-field ion interaction 12.770127 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38778E-03 rms(broyden)= 0.38708E-03
rms(prec ) = 0.51292E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1568
10.7515 5.3930 5.3930 2.3815 2.3815 2.1065 1.7204 1.4491 1.4491 1.1732
0.8965 0.8965 0.6588 0.6588 0.6918 0.6555 0.5268 0.5268 0.5863 0.5275
0.4831 0.1230 0.3880 0.3824 0.3705 0.1814 0.1738 0.1665 0.1692 0.3446
0.3205 0.3102 0.2169 0.2898 0.2763 0.2664 0.2547 0.2399 0.2454 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.42083603
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399798.00762145
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45368372
PAW double counting = 62157.92145581 -60537.55784791
entropy T*S EENTRO = 0.00244731
eigenvalues EBANDS = -2635.38332246
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30227506 eV
energy without entropy = -417.30472238 energy(sigma->0) = -417.30309084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4135
total energy-change (2. order) :-0.3629050E-04 (-0.1294565E-06)
number of electron 674.0000015 magnetization 0.0037159
augmentation part 200.1677596 magnetization 0.0037587
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.223839 electrons x Angstroem
Tr[quadrupol] -14400.825732
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001466 eV
added-field ion interaction 12.737977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29471E-03 rms(broyden)= 0.29381E-03
rms(prec ) = 0.37230E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1591
10.7495 5.5353 5.5353 2.6546 2.3834 2.0726 1.7596 1.4374 1.4374 1.1930
1.0200 0.8906 0.6590 0.6590 0.7994 0.6747 0.6022 0.5354 0.5354 0.5209
0.4870 0.4394 0.1230 0.3889 0.3822 0.3695 0.1814 0.1738 0.1666 0.1691
0.3371 0.3186 0.2169 0.2981 0.2895 0.2759 0.2664 0.2548 0.2399 0.2453
0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.38869266
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399798.30875280
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45417405
PAW double counting = 62157.86374650 -60537.50005709
entropy T*S EENTRO = 0.00244960
eigenvalues EBANDS = -2635.05065817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30231136 eV
energy without entropy = -417.30476096 energy(sigma->0) = -417.30312789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3593
total energy-change (2. order) :-0.2667430E-04 (-0.8729716E-07)
number of electron 674.0000015 magnetization 0.0033545
augmentation part 200.1677269 magnetization 0.0025456
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.223364 electrons x Angstroem
Tr[quadrupol] -14400.867254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001460 eV
added-field ion interaction 13.377406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33291E-03 rms(broyden)= 0.33211E-03
rms(prec ) = 0.42832E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
10.7593 5.7341 5.7341 2.8323 2.3601 2.0929 1.7839 1.4350 1.4350 1.4289
1.1373 0.8479 0.8479 0.6511 0.6511 0.6648 0.6055 0.5210 0.5210 0.5456
0.5316 0.4732 0.1255 0.3854 0.3854 0.3693 0.1666 0.1694 0.1738 0.1814
0.3433 0.3183 0.3102 0.2149 0.2905 0.2800 0.2756 0.2657 0.2549 0.2395
0.2447 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.02812846
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399798.51245904
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45459226
PAW double counting = 62157.88317384 -60537.51960443
entropy T*S EENTRO = 0.00244827
eigenvalues EBANDS = -2635.48671127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30233803 eV
energy without entropy = -417.30478630 energy(sigma->0) = -417.30315412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3380
total energy-change (2. order) :-0.2712569E-04 (-0.6149482E-07)
number of electron 674.0000015 magnetization -0.0014443
augmentation part 200.1677269 magnetization -0.0021646
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.223119 electrons x Angstroem
Tr[quadrupol] -14400.873581
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001456 eV
added-field ion interaction 13.362705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22302E-03 rms(broyden)= 0.22182E-03
rms(prec ) = 0.25741E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1629
10.9694 5.7039 5.7039 2.8801 2.4590 2.1973 1.4251 1.4251 1.7721 1.6447
1.1656 0.8732 0.8732 0.6593 0.6593 0.7069 0.5559 0.5559 0.6083 0.5569
0.5569 0.4829 0.1312 0.3989 0.3912 0.3817 0.3706 0.1665 0.1739 0.1694
0.1811 0.2020 0.3361 0.3189 0.2994 0.2900 0.2279 0.2761 0.2655 0.2404
0.2544 0.2453 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.01343028
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399798.67452268
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45484835
PAW double counting = 62157.87857350 -60537.51516133
entropy T*S EENTRO = 0.00244831
eigenvalues EBANDS = -2635.31007546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30236516 eV
energy without entropy = -417.30481346 energy(sigma->0) = -417.30318126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3273
total energy-change (2. order) :-0.2598087E-04 (-0.4724653E-07)
number of electron 674.0000015 magnetization 0.0001837
augmentation part 200.1677810 magnetization 0.0005368
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.222955 electrons x Angstroem
Tr[quadrupol] -14400.910127
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001454 eV
added-field ion interaction 14.018081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20679E-03 rms(broyden)= 0.20551E-03
rms(prec ) = 0.24912E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1789
10.8649 6.1510 6.1510 3.1608 2.3222 2.3222 1.9374 1.7131 1.4039 1.4039
1.1836 1.0045 0.8289 0.8289 0.6274 0.6274 0.6463 0.6124 0.5581 0.5581
0.5218 0.5218 0.4716 0.1264 0.3867 0.3867 0.3696 0.1664 0.1694 0.1729
0.1814 0.1891 0.3523 0.2127 0.3195 0.3114 0.2926 0.2876 0.2757 0.2653
0.2536 0.2404 0.2461 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.66880844
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399798.73401885
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45478284
PAW double counting = 62157.85044040 -60537.48726885
entropy T*S EENTRO = 0.00245040
eigenvalues EBANDS = -2635.90567940
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30239114 eV
energy without entropy = -417.30484153 energy(sigma->0) = -417.30320793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2840
total energy-change (2. order) :-0.1108249E-04 (-0.2951428E-07)
number of electron 674.0000015 magnetization -0.0007755
augmentation part 200.1677679 magnetization -0.0008255
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.222924 electrons x Angstroem
Tr[quadrupol] -14400.912961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001454 eV
added-field ion interaction 14.016145 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10243E-03 rms(broyden)= 0.99809E-04
rms(prec ) = 0.12327E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1752
10.3713 6.6455 3.5940 2.7708 2.7708 2.3026 1.8543 1.8543 1.3825 1.1041
0.9668 0.7473 0.7473 0.8576 0.7696 0.6666 0.6405 0.5034 0.5034 0.4908
0.4764 0.1217 0.4151 0.3645 0.3645 0.1662 0.1691 0.1860 0.1916 0.3360
0.2115 0.3203 0.3120 0.2843 0.2761 0.2761 0.2405 0.2453 0.2516 0.2542
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.66687281
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399798.81976826
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45497560
PAW double counting = 62157.86140634 -60537.49823210
entropy T*S EENTRO = 0.00244927
eigenvalues EBANDS = -2635.81819975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30240222 eV
energy without entropy = -417.30485148 energy(sigma->0) = -417.30321864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2703
total energy-change (2. order) :-0.7955641E-05 (-0.2514740E-07)
number of electron 674.0000015 magnetization -0.0007755
augmentation part 200.1677679 magnetization -0.0008255
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.222917 electrons x Angstroem
Tr[quadrupol] -14400.914102
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001454 eV
added-field ion interaction 14.015737 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.66646476
Ewald energy TEWEN = 349971.89746057
-Hartree energ DENC = -399798.85776391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.45500700
PAW double counting = 62157.86878178 -60537.50573622
entropy T*S EENTRO = 0.00244917
eigenvalues EBANDS = -2635.77970663
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30241017 eV
energy without entropy = -417.30485934 energy(sigma->0) = -417.30322656
--------------------------------------------------------------------------------------------------------
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 -74.0204 2 -74.0191 3 -74.0212 4 -74.0172 5 -74.0152
6 -73.9996 7 -74.0175 8 -74.0150 9 -74.0009 10 -74.0157
11 -74.0178 12 -74.0168 13 -74.0003 14 -74.0148 15 -74.0150
16 -73.9995 17 -74.5254 18 -74.5180 19 -74.5259 20 -74.5097
21 -74.5237 22 -74.5105 23 -74.5194 24 -74.4895 25 -74.5245
26 -74.5271 27 -74.5116 28 -74.4963 29 -74.5393 30 -74.5341
31 -74.4922 32 -74.5350 33 -74.4923 34 -74.4843 35 -74.5055
36 -74.4959 37 -74.4933 38 -74.4988 39 -74.4994 40 -74.4932
41 -74.4936 42 -74.5025 43 -74.4998 44 -74.4988 45 -74.4971
46 -74.5028 47 -74.4991 48 -74.4909 49 -74.0358 50 -73.9684
51 -74.3059 52 -73.9761 53 -73.9707 54 -73.9905 55 -73.9651
56 -74.0059 57 -73.9696 58 -73.9706 59 -73.9864 60 -74.0002
61 -73.9996 62 -73.9840 63 -74.0068 64 -73.9992 65 -41.5144
66 -41.3164 67 -40.0769 68 -40.8113 69 -78.1708 70 -77.3407
71 -75.8058 72 -75.9645 73 -94.1953
E-fermi : -0.3301 XC(G=0): -5.1724 alpha+bet : -5.3630
Fermi energy: -0.3300997076
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1457 1.00000
2 -22.5038 1.00000
3 -21.6824 1.00000
4 -20.3956 1.00000
5 -10.4351 1.00000
6 -10.1786 1.00000
7 -9.9561 1.00000
8 -9.7051 1.00000
9 -8.6027 1.00000
10 -8.1265 1.00000
11 -8.1213 1.00000
12 -8.1201 1.00000
13 -8.1165 1.00000
14 -8.1100 1.00000
15 -8.1090 1.00000
16 -7.7737 1.00000
17 -7.4734 1.00000
18 -7.4241 1.00000
19 -7.2138 1.00000
20 -7.1861 1.00000
21 -7.1820 1.00000
22 -7.1257 1.00000
23 -7.0429 1.00000
24 -7.0400 1.00000
25 -7.0391 1.00000
26 -7.0329 1.00000
27 -7.0306 1.00000
28 -7.0291 1.00000
29 -7.0276 1.00000
30 -7.0258 1.00000
31 -6.8623 1.00000
32 -6.5811 1.00000
33 -6.5777 1.00000
34 -6.5708 1.00000
35 -6.2907 1.00000
36 -6.2836 1.00000
37 -6.2830 1.00000
38 -6.2764 1.00000
39 -6.2752 1.00000
40 -6.2738 1.00000
41 -6.2722 1.00000
42 -6.2686 1.00000
43 -6.2676 1.00000
44 -6.2666 1.00000
45 -6.2661 1.00000
46 -6.2646 1.00000
47 -6.2630 1.00000
48 -6.2617 1.00000
49 -6.2579 1.00000
50 -6.1897 1.00000
51 -6.1781 1.00000
52 -6.1756 1.00000
53 -6.1516 1.00000
54 -6.1301 1.00000
55 -6.1194 1.00000
56 -6.1149 1.00000
57 -6.1112 1.00000
58 -6.1082 1.00000
59 -6.0865 1.00000
60 -6.0384 1.00000
61 -5.9373 1.00000
62 -5.9182 1.00000
63 -5.9139 1.00000
64 -5.9130 1.00000
65 -5.9082 1.00000
66 -5.8995 1.00000
67 -5.8244 1.00000
68 -5.7951 1.00000
69 -5.7921 1.00000
70 -5.7882 1.00000
71 -5.7863 1.00000
72 -5.7849 1.00000
73 -5.7353 1.00000
74 -5.4493 1.00000
75 -5.4414 1.00000
76 -5.4393 1.00000
77 -5.4381 1.00000
78 -5.4366 1.00000
79 -5.4341 1.00000
80 -5.3782 1.00000
81 -5.3559 1.00000
82 -5.3509 1.00000
83 -5.2946 1.00000
84 -5.2873 1.00000
85 -5.2837 1.00000
86 -5.2836 1.00000
87 -5.2829 1.00000
88 -5.2629 1.00000
89 -5.2481 1.00000
90 -5.2472 1.00000
91 -5.2430 1.00000
92 -5.2400 1.00000
93 -5.2356 1.00000
94 -5.2327 1.00000
95 -4.9667 1.00000
96 -4.8526 1.00000
97 -4.8405 1.00000
98 -4.8377 1.00000
99 -4.8340 1.00000
100 -4.8284 1.00000
101 -4.8032 1.00000
102 -4.7841 1.00000
103 -4.7826 1.00000
104 -4.7768 1.00000
105 -4.7749 1.00000
106 -4.7724 1.00000
107 -4.7715 1.00000
108 -4.7699 1.00000
109 -4.7656 1.00000
110 -4.7653 1.00000
111 -4.7618 1.00000
112 -4.7577 1.00000
113 -4.7168 1.00000
114 -4.6358 1.00000
115 -4.6302 1.00000
116 -4.6263 1.00000
117 -4.6236 1.00000
118 -4.6218 1.00000
119 -4.5572 1.00000
120 -4.3587 1.00000
121 -4.3480 1.00000
122 -4.3459 1.00000
123 -4.3417 1.00000
124 -4.3359 1.00000
125 -4.3346 1.00000
126 -4.3309 1.00000
127 -4.3280 1.00000
128 -4.3171 1.00000
129 -4.2610 1.00000
130 -4.2430 1.00000
131 -4.2367 1.00000
132 -4.2227 1.00000
133 -4.1929 1.00000
134 -4.1867 1.00000
135 -4.1768 1.00000
136 -4.1747 1.00000
137 -4.1714 1.00000
138 -4.1699 1.00000
139 -4.1392 1.00000
140 -4.0358 1.00000
141 -4.0281 1.00000
142 -4.0236 1.00000
143 -4.0204 1.00000
144 -4.0180 1.00000
145 -4.0131 1.00000
146 -4.0097 1.00000
147 -4.0056 1.00000
148 -3.9882 1.00000
149 -3.9010 1.00000
150 -3.8989 1.00000
151 -3.8047 1.00000
152 -3.8009 1.00000
153 -3.7964 1.00000
154 -3.7945 1.00000
155 -3.7901 1.00000
156 -3.7735 1.00000
157 -3.7191 1.00000
158 -3.7119 1.00000
159 -3.7083 1.00000
160 -3.5648 1.00000
161 -3.5500 1.00000
162 -3.5494 1.00000
163 -3.5467 1.00000
164 -3.5442 1.00000
165 -3.5354 1.00000
166 -3.4734 1.00000
167 -3.4613 1.00000
168 -3.4552 1.00000
169 -3.4527 1.00000
170 -3.4421 1.00000
171 -3.4369 1.00000
172 -3.4329 1.00000
173 -3.4305 1.00000
174 -3.3872 1.00000
175 -3.3830 1.00000
176 -3.3717 1.00000
177 -3.3628 1.00000
178 -3.3579 1.00000
179 -3.3562 1.00000
180 -3.3546 1.00000
181 -3.3526 1.00000
182 -3.3503 1.00000
183 -3.3487 1.00000
184 -3.3468 1.00000
185 -3.3459 1.00000
186 -3.3432 1.00000
187 -3.3387 1.00000
188 -3.3377 1.00000
189 -3.3322 1.00000
190 -3.3313 1.00000
191 -3.3282 1.00000
192 -3.3266 1.00000
193 -3.3121 1.00000
194 -3.2201 1.00000
195 -3.2139 1.00000
196 -3.2084 1.00000
197 -3.2052 1.00000
198 -3.1999 1.00000
199 -3.1993 1.00000
200 -3.1771 1.00000
201 -3.1533 1.00000
202 -3.1518 1.00000
203 -3.1409 1.00000
204 -3.1344 1.00000
205 -3.1305 1.00000
206 -3.1013 1.00000
207 -3.0972 1.00000
208 -3.0562 1.00000
209 -3.0535 1.00000
210 -3.0491 1.00000
211 -3.0300 1.00000
212 -3.0278 1.00000
213 -3.0239 1.00000
214 -3.0076 1.00000
215 -2.9842 1.00000
216 -2.9343 1.00000
217 -2.6733 1.00000
218 -2.6520 1.00000
219 -2.6470 1.00000
220 -2.6458 1.00000
221 -2.6448 1.00000
222 -2.6420 1.00000
223 -2.6365 1.00000
224 -2.5713 1.00000
225 -2.5695 1.00000
226 -2.5670 1.00000
227 -2.5639 1.00000
228 -2.5633 1.00000
229 -2.5597 1.00000
230 -2.5409 1.00000
231 -2.5372 1.00000
232 -2.5323 1.00000
233 -2.4620 1.00000
234 -2.4527 1.00000
235 -2.4274 1.00000
236 -2.3848 1.00000
237 -2.3805 1.00000
238 -2.3742 1.00000
239 -2.3728 1.00000
240 -2.3703 1.00000
241 -2.3608 1.00000
242 -2.2912 1.00000
243 -2.2746 1.00000
244 -2.2702 1.00000
245 -2.2658 1.00000
246 -2.2634 1.00000
247 -2.1699 1.00000
248 -2.0081 1.00000
249 -2.0003 1.00000
250 -1.9973 1.00000
251 -1.9788 1.00000
252 -1.9780 1.00000
253 -1.9763 1.00000
254 -1.9302 1.00000
255 -1.9157 1.00000
256 -1.9101 1.00000
257 -1.8992 1.00000
258 -1.8870 1.00000
259 -1.8829 1.00000
260 -1.8813 1.00000
261 -1.8800 1.00000
262 -1.8513 1.00000
263 -1.8498 1.00000
264 -1.8476 1.00000
265 -1.8454 1.00000
266 -1.8440 1.00000
267 -1.8389 1.00000
268 -1.7235 1.00000
269 -1.7027 1.00000
270 -1.6940 1.00000
271 -1.6929 1.00000
272 -1.6789 1.00000
273 -1.6624 1.00000
274 -1.6604 1.00000
275 -1.6186 1.00000
276 -1.6076 1.00000
277 -1.6026 1.00000
278 -1.5990 1.00000
279 -1.5801 1.00000
280 -1.5607 1.00000
281 -1.5568 1.00000
282 -1.5489 1.00000
283 -1.5453 1.00000
284 -1.5432 1.00000
285 -1.5409 1.00000
286 -1.5355 1.00000
287 -1.4720 1.00000
288 -1.4114 1.00000
289 -1.4111 1.00000
290 -1.3978 1.00000
291 -1.3954 1.00000
292 -1.3915 1.00000
293 -1.3895 1.00000
294 -1.3631 1.00000
295 -1.2951 1.00000
296 -1.2908 1.00000
297 -1.2786 1.00000
298 -1.1028 1.00000
299 -1.0976 1.00000
300 -1.0720 1.00000
301 -0.9018 1.00000
302 -0.8929 1.00000
303 -0.8718 1.00000
304 -0.8658 1.00000
305 -0.8631 1.00000
306 -0.8597 1.00000
307 -0.8172 1.00000
308 -0.8149 1.00000
309 -0.7834 1.00000
310 -0.6772 1.00000
311 -0.6707 1.00000
312 -0.6670 1.00000
313 -0.6616 1.00000
314 -0.6588 1.00000
315 -0.5940 1.00000
316 -0.5655 1.00000
317 -0.5562 1.00000
318 -0.4933 1.00002
319 -0.4690 1.00031
320 -0.4668 1.00038
321 -0.4594 1.00078
322 -0.3623 0.93900
323 -0.3522 0.83678
324 -0.3077 0.15965
325 -0.3047 0.12606
326 -0.2907 0.01331
327 -0.2893 0.00607
328 -0.2879 -0.00062
329 -0.2855 -0.01009
330 -0.2853 -0.01087
331 -0.2819 -0.02105
332 -0.2793 -0.02670
333 -0.2787 -0.02787
334 -0.2773 -0.02996
335 -0.2589 -0.03086
336 -0.2421 -0.01604
337 -0.2393 -0.01380
338 -0.2367 -0.01193
339 -0.0889 -0.00000
340 -0.0851 -0.00000
341 -0.0724 -0.00000
342 -0.0645 -0.00000
343 -0.0624 -0.00000
344 -0.0594 -0.00000
345 -0.0557 -0.00000
346 -0.0555 -0.00000
347 -0.0375 -0.00000
348 -0.0361 -0.00000
349 -0.0319 -0.00000
350 -0.0281 -0.00000
351 -0.0257 -0.00000
352 -0.0230 -0.00000
353 0.1100 -0.00000
354 0.2325 -0.00000
355 0.2350 -0.00000
356 0.2395 -0.00000
357 0.2602 -0.00000
358 0.2619 -0.00000
359 0.2721 -0.00000
360 0.3731 -0.00000
361 0.6073 -0.00000
362 0.6115 -0.00000
363 0.6643 -0.00000
364 1.7216 0.00000
365 1.7229 0.00000
366 1.7247 0.00000
367 1.7270 0.00000
368 1.7282 0.00000
369 1.7288 0.00000
370 1.9347 0.00000
371 2.0085 0.00000
372 2.0369 0.00000
373 2.0459 0.00000
374 2.0594 0.00000
375 2.0629 0.00000
376 2.0716 0.00000
377 2.0768 0.00000
378 2.1910 0.00000
379 2.2421 0.00000
380 2.2450 0.00000
381 2.2537 0.00000
382 2.2609 0.00000
383 2.2669 0.00000
384 2.2924 0.00000
385 2.3765 0.00000
386 2.3944 0.00000
387 2.4139 0.00000
388 2.4444 0.00000
389 2.7400 0.00000
390 2.7465 0.00000
391 2.7523 0.00000
392 3.3474 0.00000
393 3.3717 0.00000
394 3.3762 0.00000
395 3.3837 0.00000
396 3.3989 0.00000
397 3.4845 0.00000
398 4.0806 0.00000
399 4.1769 0.00000
400 4.2548 0.00000
401 4.3551 0.00000
402 4.3802 0.00000
403 4.4478 0.00000
404 4.6545 0.00000
405 5.1307 0.00000
406 5.1843 0.00000
407 5.1982 0.00000
408 5.2150 0.00000
409 5.2453 0.00000
410 5.2561 0.00000
411 5.2691 0.00000
412 5.3409 0.00000
413 5.4539 0.00000
414 5.6073 0.00000
415 5.6339 0.00000
416 5.7005 0.00000
417 5.7327 0.00000
418 5.7641 0.00000
419 5.7882 0.00000
420 5.9137 0.00000
421 5.9731 0.00000
422 6.0433 0.00000
423 6.0787 0.00000
424 6.2005 0.00000
425 6.2422 0.00000
426 6.2888 0.00000
427 6.3115 0.00000
428 6.3587 0.00000
429 6.3845 0.00000
430 6.5391 0.00000
431 6.6935 0.00000
432 6.7837 0.00000
433 6.7999 0.00000
434 6.8478 0.00000
435 6.8794 0.00000
436 6.9277 0.00000
437 7.0179 0.00000
438 7.0416 0.00000
439 7.0543 0.00000
440 7.0615 0.00000
441 7.1567 0.00000
442 7.2321 0.00000
443 7.2685 0.00000
444 7.3124 0.00000
445 7.3941 0.00000
446 7.4311 0.00000
447 7.4767 0.00000
448 7.5054 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1455 1.00000
2 -22.5037 1.00000
3 -21.6822 1.00000
4 -20.3955 1.00000
5 -10.4349 1.00000
6 -10.1785 1.00000
7 -9.7171 1.00000
8 -9.7006 1.00000
9 -9.0330 1.00000
10 -8.4253 1.00000
11 -8.4222 1.00000
12 -8.3633 1.00000
13 -7.7987 1.00000
14 -7.6996 1.00000
15 -7.5340 1.00000
16 -7.5314 1.00000
17 -7.4028 1.00000
18 -7.2370 1.00000
19 -7.2242 1.00000
20 -7.1970 1.00000
21 -7.1927 1.00000
22 -7.1911 1.00000
23 -7.0369 1.00000
24 -7.0151 1.00000
25 -6.9639 1.00000
26 -6.9363 1.00000
27 -6.8562 1.00000
28 -6.8524 1.00000
29 -6.8139 1.00000
30 -6.7916 1.00000
31 -6.7840 1.00000
32 -6.6916 1.00000
33 -6.6803 1.00000
34 -6.6473 1.00000
35 -6.5748 1.00000
36 -6.5700 1.00000
37 -6.5560 1.00000
38 -6.4665 1.00000
39 -6.4544 1.00000
40 -6.4506 1.00000
41 -6.4317 1.00000
42 -6.4267 1.00000
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spin component 2
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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) -37.67272
E6 (eV) : -19.9045
E8 (eV) : -17.7682
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385563.10358384789.73854************ -203.75605 346.86628 159.36631
Hartree395700.13001395102.51709************ -77.30822 228.63611 187.75947
E(xc) -2991.59931 -2992.34601 -3010.97144 -0.51379 0.44577 -0.18213
Local ************************799208.95537 253.09788 -567.70900 -357.84407
n-local 311.80113 310.63215 249.13402 -0.46159 0.68865 -0.93130
augment 3336.18882 3337.43363 3449.03794 1.36006 -0.90686 0.65907
Kinetic 9857.95712 9864.67188 10170.05467 27.78411 -7.93830 12.00278
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64270 -39.57814 -26.56986 -0.00041 -0.01908 -0.03431
-------------------------------------------------------------------------------------
Total -63.06360 -63.22521 8.41983 0.20200 0.06358 0.79583
in kB -32.67054 -32.75426 4.36195 0.10465 0.03294 0.41228
external pressure = -20.35 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
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5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.609E+00 0.388E+00 0.287E+04 -.582E+00 -.382E+00 -.287E+04 -.193E-01 -.102E-01 -.118E+01 -.309E-03 -.801E-03 0.465E-03
0.806E+00 0.150E+00 0.287E+04 -.805E+00 -.145E+00 -.287E+04 -.322E-02 -.272E-02 -.111E+01 -.691E-03 -.161E-03 0.661E-03
0.559E+00 0.232E-01 0.105E+04 -.562E+00 -.405E-01 -.105E+04 -.160E-02 -.840E-02 -.247E+00 -.323E-03 0.226E-04 0.220E-02
-.187E+01 -.629E+00 0.105E+04 0.189E+01 0.634E+00 -.105E+04 -.716E-02 0.162E-02 -.232E+00 0.397E-03 0.334E-03 0.179E-02
-.182E+01 -.134E+01 0.105E+04 0.181E+01 0.134E+01 -.105E+04 0.804E-02 -.165E-01 -.188E+00 0.116E-03 0.795E-03 0.189E-02
0.219E+01 0.475E+00 0.105E+04 -.219E+01 -.487E+00 -.105E+04 0.419E-01 -.316E-01 -.105E+00 -.218E-03 0.553E-04 0.240E-02
0.437E+00 0.193E+01 0.105E+04 -.467E+00 -.191E+01 -.105E+04 0.129E-01 -.245E-01 -.242E+00 -.679E-03 -.664E-03 0.223E-02
0.314E+01 0.167E+01 0.105E+04 -.315E+01 -.165E+01 -.105E+04 -.146E-01 0.199E-01 -.124E+00 -.665E-03 -.502E-03 0.245E-02
-.628E-01 -.381E+00 0.105E+04 0.782E-01 0.414E+00 -.105E+04 0.377E-02 -.328E-01 -.241E+00 0.131E-03 -.121E-03 0.235E-02
-.167E+01 -.378E+00 0.105E+04 0.174E+01 0.425E+00 -.105E+04 0.143E-01 -.714E-02 -.224E+00 0.368E-03 -.424E-03 0.234E-02
-.266E+01 -.103E+01 0.106E+04 0.264E+01 0.106E+01 -.106E+04 0.183E-01 -.137E-01 -.254E+00 0.368E-03 0.572E-03 0.202E-02
-.779E+00 -.308E+01 0.106E+04 0.784E+00 0.306E+01 -.105E+04 0.912E-02 0.130E-01 -.265E+00 0.561E-03 0.724E-03 0.236E-02
0.227E+01 -.443E+00 0.106E+04 -.229E+01 0.433E+00 -.106E+04 -.288E-01 -.227E-01 -.135E+00 -.546E-03 0.199E-03 0.278E-02
0.190E+01 -.651E-01 0.105E+04 -.191E+01 0.149E-01 -.105E+04 0.489E-02 -.256E-01 -.238E+00 -.354E-03 -.295E-04 0.249E-02
-.289E+01 0.204E+01 0.105E+04 0.289E+01 -.203E+01 -.105E+04 0.276E-01 -.400E-01 -.272E+00 0.514E-03 -.213E-03 0.193E-02
-.411E+00 0.140E+01 0.105E+04 0.406E+00 -.138E+01 -.105E+04 0.208E-01 -.962E-02 -.245E+00 -.115E-03 -.416E-03 0.218E-02
0.117E+01 0.232E+01 0.106E+04 -.123E+01 -.229E+01 -.106E+04 -.547E-03 -.902E-02 -.244E+00 -.218E-03 -.464E-03 0.236E-02
-.122E+00 -.126E+01 0.105E+04 0.133E+00 0.128E+01 -.105E+04 -.127E-01 -.102E-02 -.253E+00 0.664E-03 0.135E-03 0.235E-02
0.197E+01 0.119E+02 -.759E+03 -.220E+01 -.118E+02 0.759E+03 0.226E+00 -.118E+00 0.115E+00 -.364E-03 -.111E-04 0.216E-02
0.111E+02 -.115E+02 -.772E+03 -.111E+02 0.113E+02 0.772E+03 0.188E-02 0.182E+00 0.186E+00 -.263E-03 -.295E-04 0.191E-02
0.150E+02 0.764E+01 -.786E+03 -.147E+02 -.748E+01 0.786E+03 -.268E+00 -.163E+00 0.552E-01 -.681E-04 -.744E-04 0.167E-02
0.568E+01 -.464E+01 -.779E+03 -.565E+01 0.464E+01 0.779E+03 -.249E-01 -.221E-02 0.438E+00 0.313E-03 0.247E-03 0.190E-02
-.199E+01 0.135E+02 -.776E+03 0.204E+01 -.134E+02 0.775E+03 -.470E-01 -.294E-01 0.528E+00 -.186E-03 -.420E-03 0.234E-02
-.633E+00 -.670E-01 -.788E+03 0.649E+00 0.662E-01 0.788E+03 -.949E-02 0.762E-02 0.461E+00 -.388E-04 0.163E-03 0.166E-02
0.407E+01 0.107E+02 -.777E+03 -.407E+01 -.107E+02 0.777E+03 -.332E-02 -.304E-02 0.436E+00 -.296E-03 -.379E-03 0.141E-02
0.471E+01 -.452E+01 -.781E+03 -.466E+01 0.452E+01 0.781E+03 -.449E-01 0.964E-02 0.527E+00 -.291E-03 -.176E-03 0.199E-02
-.106E+02 -.694E+01 -.779E+03 0.106E+02 0.693E+01 0.778E+03 0.100E-01 -.430E-02 0.448E+00 0.127E-03 0.513E-03 0.215E-02
-.125E+02 0.823E+01 -.757E+03 0.125E+02 -.829E+01 0.756E+03 0.339E-02 0.642E-01 0.538E+00 0.412E-04 -.229E-03 0.262E-02
-.613E+01 -.118E+02 -.751E+03 0.611E+01 0.118E+02 0.751E+03 0.185E-01 -.978E-02 0.410E+00 -.175E-03 0.295E-03 0.212E-02
-.351E+01 0.360E+01 -.778E+03 0.354E+01 -.363E+01 0.778E+03 -.341E-01 0.304E-01 0.530E+00 0.398E-03 -.345E-03 0.218E-02
-.514E+01 -.803E+01 -.784E+03 0.514E+01 0.802E+01 0.783E+03 -.881E-02 0.233E-01 0.451E+00 0.151E-03 0.495E-03 0.145E-02
0.179E+01 0.129E+01 -.783E+03 -.183E+01 -.125E+01 0.782E+03 0.353E-01 -.350E-01 0.520E+00 0.262E-03 -.131E-03 0.142E-02
0.102E+01 -.127E+02 -.774E+03 -.108E+01 0.127E+02 0.773E+03 0.624E-01 -.130E-01 0.544E+00 0.178E-03 0.187E-03 0.179E-02
-.395E+01 0.399E+01 -.791E+03 0.394E+01 -.399E+01 0.791E+03 0.139E-01 0.966E-02 0.376E+00 0.221E-03 -.983E-04 0.226E-02
-.382E+02 0.204E+02 -.243E+04 0.387E+02 -.205E+02 0.243E+04 -.509E+00 0.604E-01 0.770E+00 0.243E-03 -.244E-03 0.610E-03
0.442E+01 0.775E+02 -.256E+04 -.422E+01 -.779E+02 0.256E+04 -.206E+00 0.359E+00 0.973E+00 0.398E-03 -.166E-03 0.609E-03
0.583E+02 0.190E+02 -.244E+04 -.584E+02 -.191E+02 0.244E+04 0.111E+00 0.107E+00 0.198E+01 -.155E-03 0.135E-03 0.383E-03
-.313E+02 0.520E+02 -.260E+04 0.313E+02 -.521E+02 0.260E+04 -.147E-02 0.202E-01 0.694E+00 0.537E-04 -.892E-04 0.836E-03
0.104E+02 -.812E+02 -.253E+04 -.102E+02 0.816E+02 0.253E+04 -.192E+00 -.410E+00 0.808E+00 -.167E-03 -.825E-04 0.429E-03
0.486E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.162E-01 0.139E-01 0.926E+00 -.392E-03 0.265E-03 0.699E-03
0.421E+02 -.471E+02 -.259E+04 -.422E+02 0.473E+02 0.259E+04 0.144E+00 -.251E+00 0.732E+00 -.215E-03 0.177E-04 0.556E-03
0.148E+01 0.117E+02 -.263E+04 -.148E+01 -.117E+02 0.263E+04 -.711E-02 0.234E-01 0.941E+00 0.862E-04 0.771E-04 0.638E-03
0.320E+02 0.404E+02 -.260E+04 -.322E+02 -.408E+02 0.260E+04 0.206E+00 0.380E+00 0.120E+01 -.130E-03 0.109E-03 0.360E-03
0.355E+02 0.668E+01 -.260E+04 -.359E+02 -.667E+01 0.259E+04 0.394E+00 -.195E-01 0.106E+01 -.172E-03 0.160E-03 0.734E-03
-.612E+01 0.164E+02 -.263E+04 0.611E+01 -.164E+02 0.263E+04 0.330E-02 -.523E-02 0.973E+00 -.325E-03 0.193E-03 0.597E-03
-.519E+02 0.987E+01 -.258E+04 0.520E+02 -.986E+01 0.258E+04 -.587E-01 -.723E-02 0.826E+00 0.861E-04 -.201E-03 0.910E-03
-.549E+01 0.264E+01 -.263E+04 0.549E+01 -.271E+01 0.263E+04 -.243E-02 0.690E-01 0.983E+00 0.311E-03 -.205E-03 0.374E-03
-.433E+02 -.551E+02 -.257E+04 0.433E+02 0.550E+02 0.257E+04 -.404E-02 0.254E-01 0.569E+00 0.255E-03 -.822E-04 0.541E-03
-.786E+00 -.311E+02 -.262E+04 0.814E+00 0.310E+02 0.262E+04 -.256E-01 0.287E-01 0.952E+00 -.555E-05 0.913E-04 0.283E-03
-.105E+02 -.204E+02 -.262E+04 0.105E+02 0.204E+02 0.262E+04 0.376E-01 -.113E-02 0.977E+00 0.131E-03 0.662E-05 0.704E-03
-.444E+02 0.917E+02 -.269E+03 0.482E+02 -.991E+02 0.267E+03 -.366E+01 0.718E+01 0.171E+01 0.156E-04 -.618E-04 -.738E-04
-.453E+02 -.650E+02 -.245E+03 0.492E+02 0.710E+02 0.239E+03 -.361E+01 -.563E+01 0.469E+01 0.155E-04 -.799E-05 -.858E-04
-.357E+02 0.702E+00 -.315E+03 0.424E+02 -.285E+00 0.316E+03 -.688E+01 -.406E+00 -.195E+01 -.303E-04 -.187E-04 -.526E-04
0.561E+02 -.768E+02 -.326E+03 -.600E+02 0.839E+02 0.328E+03 0.385E+01 -.712E+01 -.169E+01 -.497E-04 0.885E-05 -.310E-04
0.814E+01 0.309E+02 -.167E+04 -.371E+02 -.243E+02 0.169E+04 0.284E+02 -.669E+01 -.262E+02 -.205E-04 -.176E-03 -.524E-03
0.139E+03 0.638E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.372E+02 0.572E+01 -.241E-03 -.296E-04 -.263E-03
-.327E+03 0.361E+02 -.145E+04 0.377E+03 -.399E+02 0.144E+04 -.491E+02 0.431E+01 0.610E+01 0.261E-03 -.181E-03 0.138E-04
0.136E+03 -.235E+03 -.143E+04 -.159E+03 0.275E+03 0.145E+04 0.224E+02 -.385E+02 -.215E+02 -.188E-03 0.171E-03 0.188E-03
0.979E+02 0.152E+03 -.146E+04 -.103E+03 -.162E+03 0.146E+04 0.505E+01 0.869E+01 -.175E+01 -.446E-04 -.241E-03 0.205E-04
-----------------------------------------------------------------------------------------------
-.129E+02 0.761E+00 0.352E+02 -.426E-13 -.142E-12 0.257E-10 0.129E+02 -.760E+00 -.353E+02 -.272E-03 -.535E-03 0.838E-01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08710 6.40124 29.04930 -0.007416 0.007105 -0.193663
9.70130 8.80152 29.04928 -0.001561 -0.003673 -0.195895
8.31552 6.40123 29.04936 0.004860 0.007114 -0.191780
6.92958 8.80158 29.04893 -0.002309 0.004081 -0.224743
12.47285 4.00072 29.04922 -0.010390 -0.003440 -0.185958
11.08680 1.60023 29.04882 -0.021744 -0.006080 -0.225461
9.70128 4.00078 29.04893 -0.002333 -0.001956 -0.222600
2.77185 1.60033 29.04921 -0.009820 -0.000293 -0.189010
15.24475 8.80191 29.04897 -0.002884 0.022515 -0.218230
13.85885 6.40144 29.04927 -0.005111 0.015364 -0.187000
12.47305 8.80161 29.04893 0.000196 0.004884 -0.220184
5.54377 6.40138 29.04936 0.001017 0.013449 -0.185962
8.31575 1.60026 29.04887 0.016867 -0.006785 -0.224112
6.92979 4.00076 29.04933 0.009880 -0.000658 -0.187041
5.54391 1.60028 29.04926 0.008021 -0.005899 -0.187156
4.15787 4.00082 29.04896 -0.003170 0.002288 -0.206321
12.47286 7.20088 2.26596 -0.005396 -0.025588 0.160703
11.08732 4.80105 2.26587 0.014952 0.006992 0.153872
9.70129 7.20111 2.26663 0.002762 -0.009230 0.206791
2.77271 4.80017 2.26769 0.045811 -0.043164 0.277688
11.08685 9.60154 2.26587 -0.017489 -0.006994 0.155709
4.15749 2.40127 2.26738 -0.020339 0.044472 0.258564
2.77224 0.00008 2.26573 0.019203 0.000334 0.143873
1.38733 2.40109 2.26674 0.084845 0.040068 0.216853
8.31551 4.80115 2.26577 0.007069 0.012982 0.143758
6.92980 7.20118 2.26583 0.014407 -0.003494 0.150008
5.54279 4.80033 2.26717 -0.051830 -0.032711 0.235413
4.15778 7.20008 2.26636 -0.001873 -0.075549 0.182371
9.70155 2.39997 2.26580 0.021708 -0.027993 0.150668
8.31570 0.00030 2.26585 0.015851 0.010209 0.151539
6.92861 2.40082 2.26624 -0.061808 0.021442 0.176068
11.08701 0.00032 2.26570 -0.000255 0.014019 0.138581
5.53396 3.19817 4.53520 0.002018 0.003981 0.022632
4.15999 5.58847 4.54113 0.002261 -0.001197 0.030481
2.78501 3.20193 4.54928 0.000460 0.000831 0.026010
12.47360 5.59684 4.52300 0.002820 -0.003918 0.040315
6.93570 0.79641 4.51645 -0.000835 0.005867 0.040241
11.09153 7.99613 4.52070 0.006149 0.006668 0.031756
4.15918 0.79104 4.52048 0.001004 0.008865 0.042069
13.86410 7.99716 4.51559 0.001844 0.000305 0.040278
9.70284 5.59326 4.52417 0.001018 -0.009052 0.030487
8.32205 3.18921 4.51031 -0.005461 -0.000689 0.040965
6.93413 5.60019 4.51696 -0.004853 -0.008335 0.040257
11.09210 3.19312 4.51621 -0.001407 -0.002279 0.042913
8.31598 7.99593 4.52213 -0.007929 0.006103 0.032286
1.38600 0.79735 4.51569 -0.001194 0.003932 0.037584
5.54219 8.00001 4.51338 -0.003131 -0.001023 0.041631
9.70384 0.79457 4.52699 0.001878 0.004848 0.031415
6.95764 3.98612 6.78183 -0.009598 0.011235 0.022044
5.55682 1.56509 6.81318 -0.007624 0.017007 0.001225
4.15986 3.98147 6.88397 0.007735 -0.004222 -0.128908
8.32319 1.58482 6.83357 0.000602 0.004887 -0.010457
5.55935 6.40874 6.81147 -0.005619 -0.024380 0.009069
15.24856 8.79110 6.82680 0.003371 0.007413 -0.020535
13.85140 6.40490 6.81981 0.007399 -0.012889 -0.009327
12.47896 8.78771 6.82397 -0.003591 -0.000283 -0.021776
2.76634 1.56626 6.81577 0.009257 0.016516 -0.001656
12.45478 3.99080 6.81988 0.017125 -0.002000 -0.009957
11.08944 1.58739 6.82634 -0.007305 -0.004116 -0.014578
9.70873 3.98798 6.82865 -0.008302 0.003247 -0.016377
9.70545 8.78238 6.82515 -0.004654 0.001104 -0.020305
8.32359 6.39100 6.83726 -0.007140 -0.008349 0.002279
6.93307 8.78819 6.82332 0.001765 -0.002343 -0.022713
11.08715 6.39082 6.82769 -0.001547 -0.001083 -0.020644
7.21906 3.38485 9.61071 0.151437 -0.154591 -0.051798
7.21612 4.89175 9.24966 0.283148 0.378222 -0.532027
5.18101 4.13976 9.39100 -0.232861 0.012118 -0.115898
3.78551 4.90509 9.32120 -0.021900 0.000182 0.041230
6.77234 4.23159 9.82151 -0.653353 -0.155742 -1.623829
4.21628 4.05081 9.11721 -0.089684 -0.012518 0.079329
8.47584 4.46909 11.73307 0.702812 0.523227 0.133980
6.43907 5.71512 12.51086 0.166334 0.735723 -0.363853
7.04536 4.54369 11.91811 -0.334167 -1.317083 2.466817
-----------------------------------------------------------------------------------
total drift: 0.000154 0.000425 0.001434
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9751268189 eV
energy without entropy= -454.9775759892 energy(sigma->0) = -454.97594321
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.217 7.203 7.797
2 0.376 0.217 7.204 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.204 7.797
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.797
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
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 0.277 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 7.844
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 7.193 7.832
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
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 7.198 7.836
46 0.366 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.794
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.791
60 0.376 0.216 7.201 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.149 0.616 0.352 2.118
66 1.152 0.638 0.353 2.144
67 1.135 0.711 0.333 2.178
68 1.167 0.622 0.349 2.138
69 0.148 0.644 0.000 0.793
70 0.147 0.639 0.000 0.787
71 0.154 0.627 0.000 0.781
72 0.155 0.624 0.000 0.779
73 0.525 0.694 0.118 1.337
--------------------------------------------------
tot 29.46 21.54 462.37 513.36
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): 6535.812
User time (sec): 5196.993
System time (sec): 1338.820
Elapsed time (sec): 6539.105
Maximum memory used (kb): 209972.
Average memory used (kb): N/A
Minor page faults: 155410
Major page faults: 0
Voluntary context switches: 3610