iterations/neb3_max1_image05_iter11_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.03 03:45:26
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 1.000- 5 2.77 7 2.77 10 2.77 3 2.77 11 2.77 2 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 8 2.77 4 2.77 15 2.77 11 2.77 1 2.77 3 2.77 21 2.78 23 2.78
19 2.78
3 0.417 0.667 1.000- 14 2.77 7 2.77 12 2.77 4 2.77 1 2.77 2 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 3 2.77 9 2.77 6 2.77 23 2.78 26 2.78
32 2.78
5 0.917 0.417 1.000- 7 2.77 1 2.77 8 2.77 6 2.77 16 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 9 2.77 13 2.77 4 2.77 7 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 3 2.77 1 2.77 13 2.77 6 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 2 2.77 5 2.77 6 2.77 16 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 6 2.77 13 2.77 4 2.77 11 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 9 2.77 12 2.77 16 2.77 5 2.77 28 2.78 17 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 13 2.77 1 2.77 2 2.77 9 2.77 21 2.78 30 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 11 2.77 7 2.77 15 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 13 2.77 14 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 12 2.77 14 2.77 15 2.77 10 2.77 8 2.77 5 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 30 2.77
20 2.77 1 2.78 10 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 25 2.77 24 2.77 20 2.77
29 2.77 1 2.78 7 2.78 5 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 34 2.78
16 2.78 5 2.78 10 2.78 35 2.78
21 0.500 0.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 33 2.77 20 2.77 27 2.77 24 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.78 15 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 26 2.77 24 2.77 22 2.77
32 2.77 2 2.78 4 2.78 8 2.78
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 26 2.77 19 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.77
33 2.77 16 2.78 12 2.78 14 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
12 2.78 10 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 24 2.77 25 2.77
31 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 31 2.77 17 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 33 2.78 13 2.78
32 0.000 0.000 0.078- 46 2.76 47 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 9 2.78 6 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 27 2.77 49 2.78 31 2.78 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 27 2.77 43 2.77 20 2.78 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.334 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 22 2.78 44 2.78 46 2.78 20 2.78
58 2.79 24 2.79 57 2.80 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 34 2.77 35 2.77
40 2.77 55 2.80 58 2.80 64 2.81
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 33 2.77 46 2.77 35 2.78
37 2.78 57 2.79 50 2.80 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.76 25 2.76 43 2.77 19 2.77 36 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
42 2.78 49 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.75 29 2.76 18 2.76 46 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.76 43 2.77 23 2.77 39 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.084 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 2.77 37 2.77 46 2.77 40 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.81
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 62 2.77 42 2.77 33 2.78 43 2.78 53 2.80
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.80 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.81 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.80
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.475 0.352 0.331- 69 0.98 66 1.56 67 2.18
66 0.396 0.510 0.318- 69 0.98 65 1.56 67 2.18 49 2.64
67 0.251 0.431 0.323- 70 1.00 68 1.59 66 2.18 65 2.18 51 2.71
68 0.086 0.510 0.321- 70 0.98 67 1.59 51 2.63
69 0.390 0.441 0.338- 66 0.98 65 0.98
70 0.170 0.421 0.314- 68 0.98 67 1.00
71 0.533 0.466 0.404-
72 0.281 0.597 0.431-
73 0.398 0.472 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)
0.666720800 0.666708110 0.999886010
0.416718100 0.916710020 0.999886900
0.416722510 0.666704020 0.999891120
0.166725960 0.916702120 0.999884600
0.916699270 0.416696150 0.999867580
0.916692530 0.166672630 0.999871140
0.666712970 0.416712910 0.999880850
0.166714430 0.166684510 0.999870270
0.916703100 0.916748720 0.999879760
0.916701410 0.666746680 0.999873980
0.666720330 0.916708840 0.999877780
0.166714240 0.666732930 0.999884070
0.666764030 0.166685420 0.999875790
0.416750590 0.416701000 0.999882250
0.416758080 0.166689380 0.999873440
0.166727370 0.416710580 0.999861510
0.750048620 0.749999310 0.078024790
0.750044130 0.500069220 0.078022570
0.500055530 0.750023030 0.078045120
0.000167660 0.499954030 0.078075050
0.500027680 0.000027990 0.078020810
0.249965580 0.250139140 0.078063550
0.250076890 0.000029860 0.078018780
0.000122330 0.250097460 0.078044210
0.500036120 0.500081050 0.078024760
0.250086140 0.750022840 0.078023730
0.249983570 0.499972330 0.078069420
0.000111270 0.749905880 0.078043450
0.750103350 0.249962850 0.078020400
0.750073700 0.000063040 0.078025150
0.499947320 0.250074400 0.078037910
0.000006140 0.000058240 0.078024220
0.332634860 0.333117150 0.156054720
0.084248010 0.582023350 0.156260800
0.084499170 0.333503380 0.156517680
0.833672730 0.582927610 0.155634390
0.584145560 0.082960470 0.155420680
0.584056160 0.832812810 0.155566480
0.333988150 0.082418850 0.155546940
0.834086790 0.832911150 0.155396540
0.583930590 0.582567730 0.155687890
0.584576720 0.332179490 0.155219470
0.333841180 0.583258200 0.155444630
0.834227860 0.332583280 0.155407900
0.333730680 0.832790820 0.155618510
0.083525550 0.083063050 0.155391840
0.083331700 0.833205920 0.155326360
0.833913100 0.082770500 0.155789800
0.420032220 0.415186150 0.233489530
0.419768160 0.163001450 0.234489670
0.167967740 0.414658500 0.236901010
0.668251330 0.165067140 0.235197070
0.167765200 0.667466220 0.234449570
0.917622830 0.915595700 0.234968900
0.915870230 0.667067190 0.234726280
0.667996200 0.915241050 0.234867860
0.168004930 0.163126750 0.234568100
0.915612540 0.415654830 0.234716020
0.917619150 0.165335610 0.234945450
0.668072410 0.415355490 0.235027790
0.418111600 0.914692290 0.234908410
0.417998570 0.665632900 0.235325250
0.167739590 0.915299950 0.234849760
0.667274180 0.665615040 0.234997230
0.474550460 0.351991110 0.331087860
0.395677950 0.509517690 0.318336150
0.251471650 0.430887370 0.323324800
0.086081380 0.510083520 0.320863840
0.390026510 0.440645040 0.337804430
0.169881810 0.421433400 0.313821130
0.532752140 0.465785910 0.403615530
0.281392610 0.597358160 0.431371300
0.397812280 0.471732430 0.410212870
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)
0.66672080 0.66670811 0.99988601
0.41671810 0.91671002 0.99988690
0.41672251 0.66670402 0.99989112
0.16672596 0.91670212 0.99988460
0.91669927 0.41669615 0.99986758
0.91669253 0.16667263 0.99987114
0.66671297 0.41671291 0.99988085
0.16671443 0.16668451 0.99987027
0.91670310 0.91674872 0.99987976
0.91670141 0.66674668 0.99987398
0.66672033 0.91670884 0.99987778
0.16671424 0.66673293 0.99988407
0.66676403 0.16668542 0.99987579
0.41675059 0.41670100 0.99988225
0.41675808 0.16668938 0.99987344
0.16672737 0.41671058 0.99986151
0.75004862 0.74999931 0.07802479
0.75004413 0.50006922 0.07802257
0.50005553 0.75002303 0.07804512
0.00016766 0.49995403 0.07807505
0.50002768 0.00002799 0.07802081
0.24996558 0.25013914 0.07806355
0.25007689 0.00002986 0.07801878
0.00012233 0.25009746 0.07804421
0.50003612 0.50008105 0.07802476
0.25008614 0.75002284 0.07802373
0.24998357 0.49997233 0.07806942
0.00011127 0.74990588 0.07804345
0.75010335 0.24996285 0.07802040
0.75007370 0.00006304 0.07802515
0.49994732 0.25007440 0.07803791
0.00000614 0.00005824 0.07802422
0.33263486 0.33311715 0.15605472
0.08424801 0.58202335 0.15626080
0.08449917 0.33350338 0.15651768
0.83367273 0.58292761 0.15563439
0.58414556 0.08296047 0.15542068
0.58405616 0.83281281 0.15556648
0.33398815 0.08241885 0.15554694
0.83408679 0.83291115 0.15539654
0.58393059 0.58256773 0.15568789
0.58457672 0.33217949 0.15521947
0.33384118 0.58325820 0.15544463
0.83422786 0.33258328 0.15540790
0.33373068 0.83279082 0.15561851
0.08352555 0.08306305 0.15539184
0.08333170 0.83320592 0.15532636
0.83391310 0.08277050 0.15578980
0.42003222 0.41518615 0.23348953
0.41976816 0.16300145 0.23448967
0.16796774 0.41465850 0.23690101
0.66825133 0.16506714 0.23519707
0.16776520 0.66746622 0.23444957
0.91762283 0.91559570 0.23496890
0.91587023 0.66706719 0.23472628
0.66799620 0.91524105 0.23486786
0.16800493 0.16312675 0.23456810
0.91561254 0.41565483 0.23471602
0.91761915 0.16533561 0.23494545
0.66807241 0.41535549 0.23502779
0.41811160 0.91469229 0.23490841
0.41799857 0.66563290 0.23532525
0.16773959 0.91529995 0.23484976
0.66727418 0.66561504 0.23499723
0.47455046 0.35199111 0.33108786
0.39567795 0.50951769 0.31833615
0.25147165 0.43088737 0.32332480
0.08608138 0.51008352 0.32086384
0.39002651 0.44064504 0.33780443
0.16988181 0.42143340 0.31382113
0.53275214 0.46578591 0.40361553
0.28139261 0.59735816 0.43137130
0.39781228 0.47173243 0.41021287
position of ions in cartesian coordinates (Angst):
11.08772990 6.40142261 29.04909834
9.70184805 8.80182521 29.04912419
8.31600118 6.40138334 29.04924679
6.93016640 8.80174936 29.04905737
12.47328740 4.00092352 29.04856290
11.08721979 1.60031343 29.04866633
9.70180720 4.00108444 29.04894843
2.77235346 1.60042750 29.04864105
15.24534627 8.80219679 29.04891676
13.85945373 6.40179294 29.04874884
12.47359123 8.80181388 29.04885923
5.54434476 6.40166092 29.04904197
8.31635841 1.60043623 29.04880142
6.93043327 4.00097009 29.04898910
5.54458939 1.60047426 29.04873315
4.15850394 4.00106207 29.04838655
12.47329771 7.20114615 2.26680819
11.08777297 4.80143314 2.26674369
9.70178081 7.20137390 2.26739883
2.77332899 4.80032714 2.26826836
5.54391204 0.00026875 2.26669256
4.15797720 2.40172022 2.26793426
2.77274300 0.00028670 2.26663359
1.38775902 2.40132003 2.26737239
8.31602475 4.80154672 2.26680732
6.93039413 7.20137208 2.26677740
5.54311445 4.80050285 2.26810480
4.15829938 7.20024908 2.26735031
9.70197738 2.40002756 2.26668065
8.31634156 0.00060528 2.26681865
6.92914087 2.40109861 2.26718936
0.00039092 0.00055919 2.26679163
5.53450769 3.19843665 4.53376571
4.16046659 5.58831875 4.53975283
2.78559316 3.20214506 4.54721581
12.47427624 5.59700104 4.52155411
6.93625062 0.79654803 4.51534532
11.09202840 7.99628304 4.51958116
4.15977799 0.79134764 4.51901348
13.86463813 7.99722726 4.51464400
9.70341513 5.59354564 4.52310842
8.32256402 3.18943368 4.50949969
6.93452644 5.60017521 4.51604113
11.09265963 3.19331068 4.51497403
8.31657294 7.99607190 4.52109276
1.38649528 0.79753295 4.51450745
5.54272557 8.00005750 4.51260510
9.70434527 0.79472402 4.52606915
6.95841887 3.98642520 6.78343356
5.55751800 1.56506446 6.81249004
4.16088019 3.98135895 6.88254528
8.32387710 1.58489826 6.83304171
5.56006160 6.40870163 6.81132504
15.24915152 8.79112603 6.82641282
13.85201525 6.40487033 6.81936413
12.47960005 8.78772084 6.82347737
2.76693884 1.56626753 6.81476862
12.45546642 3.99092525 6.81906605
11.09008143 1.58747598 6.82573155
9.70935438 3.98805112 6.82812372
9.70611246 8.78245190 6.82465544
8.32421103 6.39109894 6.83676565
6.93363156 8.78828637 6.82295152
11.08780579 6.39092746 6.82723588
7.21253861 3.37965568 9.61890026
7.21132769 4.89215297 9.24843235
5.17664362 4.13718104 9.39336466
3.78199813 4.89758581 9.32186784
6.76687865 4.23086967 9.81403281
4.21965761 4.04640840 9.11726014
8.48863059 4.47226067 11.72600387
6.43119681 5.73555650 12.53237588
7.02553010 4.52935640 11.91767249
--------------------------------------------------------------------------------------------------------
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 4766 (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) : 0.4219878E+04 (-0.2538508E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14400.449437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000072 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65210962
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400463.36976899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19425562
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00083472
eigenvalues EBANDS = 2459.44332584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.87836706 eV
energy without entropy = 4219.87753234 energy(sigma->0) = 4219.87808882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4324789E+04 (-0.3929583E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14400.449437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000072 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65210962
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400463.36976899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19425562
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00230951
eigenvalues EBANDS = -1865.34254471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.91064771 eV
energy without entropy = -104.90833821 energy(sigma->0) = -104.90987788
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10328
total energy-change (2. order) :-0.3213680E+03 (-0.3008593E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14400.449437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000072 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65210962
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400463.36976899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19425562
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01084571
eigenvalues EBANDS = -2186.72366696
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.27861475 eV
energy without entropy = -426.28946046 energy(sigma->0) = -426.28222998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10808
total energy-change (2. order) :-0.8511773E+01 (-0.8372205E+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 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14400.449437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000072 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65210962
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400463.36976899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19425562
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01640121
eigenvalues EBANDS = -2195.24099591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.79038819 eV
energy without entropy = -434.80678940 energy(sigma->0) = -434.79585526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2934545E+00 (-0.2927456E+00)
number of electron 674.0000014 magnetization 69.8857706
augmentation part 188.3582338 magnetization 53.5890224
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14400.449437
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10015E+02 rms(broyden)= 0.10014E+02
rms(prec ) = 0.10088E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65210962
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400463.36976899
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19425562
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01621122
eigenvalues EBANDS = -2195.53426046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08384273 eV
energy without entropy = -435.10005395 energy(sigma->0) = -435.08924647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9691
total energy-change (2. order) : 0.4503444E+02 (-0.1064866E+02)
number of electron 674.0000016 magnetization 67.4708363
augmentation part 199.9349076 magnetization 50.7061777
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.950630 electrons x Angstroem
Tr[quadrupol] -14385.711775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026438 eV
added-field ion interaction 11.559218 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75897E+01 rms(broyden)= 0.75888E+01
rms(prec ) = 0.82333E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7998
0.7998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.18496286
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399606.96684414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.39421290
PAW double counting = 52110.15714054 -50402.39151530
entropy T*S EENTRO = 0.00965838
eigenvalues EBANDS = -2933.54270581
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.04940401 eV
energy without entropy = -390.05906240 energy(sigma->0) = -390.05262347
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11497
total energy-change (2. order) :-0.4572111E+03 (-0.4690310E+02)
number of electron 674.0000013 magnetization 66.0402196
augmentation part 180.7821164 magnetization 45.0888031
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -7.273532 electrons x Angstroem
Tr[quadrupol] -14400.674465
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.547707 eV
added-field ion interaction -327.158133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15109E+02 rms(broyden)= 0.15109E+02
rms(prec ) = 0.20604E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5544
0.9621 0.1466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1024.94634251
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400564.07913920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.23605133
PAW double counting = 55541.47593359 -53861.66043045
entropy T*S EENTRO = 0.00229581
eigenvalues EBANDS = -2054.28720577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -847.26046563 eV
energy without entropy = -847.26276144 energy(sigma->0) = -847.26123090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9990
total energy-change (2. order) : 0.3524512E+03 (-0.1176818E+02)
number of electron 674.0000015 magnetization 62.8238202
augmentation part 195.0602307 magnetization 51.4485711
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 1.549210 electrons x Angstroem
Tr[quadrupol] -14407.048753
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.070213 eV
added-field ion interaction 51.193351 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89867E+01 rms(broyden)= 0.89863E+01
rms(prec ) = 0.10141E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6172
1.3657 0.3407 0.1452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.77531985
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400326.04511827
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.16140534
PAW double counting = 57383.12526793 -55726.98948935
entropy T*S EENTRO = -0.00232110
eigenvalues EBANDS = -2294.93997456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -494.80922361 eV
energy without entropy = -494.80690251 energy(sigma->0) = -494.80844991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10219
total energy-change (2. order) : 0.8593819E+02 (-0.7300986E+01)
number of electron 674.0000015 magnetization 59.9540056
augmentation part 200.6573183 magnetization 48.6412608
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.381571 electrons x Angstroem
Tr[quadrupol] -14381.948888
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004259 eV
added-field ion interaction -16.024323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56320E+01 rms(broyden)= 0.56319E+01
rms(prec ) = 0.73804E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7201
1.8009 0.6026 0.3587 0.1183
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.62359943
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399596.48169813
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.76553011
PAW double counting = 60588.46393297 -58967.39689510
entropy T*S EENTRO = -0.03111181
eigenvalues EBANDS = -2842.92008192
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.87103791 eV
energy without entropy = -408.83992609 energy(sigma->0) = -408.86066730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10163
total energy-change (2. order) : 0.2155249E+02 (-0.3551303E+01)
number of electron 674.0000015 magnetization 58.2501975
augmentation part 200.3534903 magnetization 43.7500681
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -2.118744 electrons x Angstroem
Tr[quadrupol] -14405.831430
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.131327 eV
added-field ion interaction -63.691997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40937E+01 rms(broyden)= 0.40936E+01
rms(prec ) = 0.57175E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7028
1.9370 0.5609 0.5609 0.3336 0.1215
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1289.82885768
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400167.34605569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.39450172
PAW double counting = 61650.23597482 -60026.60626115
entropy T*S EENTRO = -0.00609822
eigenvalues EBANDS = -2208.92514880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.31854309 eV
energy without entropy = -387.31244487 energy(sigma->0) = -387.31651035
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) : 0.9162684E+01 (-0.1874923E+01)
number of electron 674.0000016 magnetization 56.6887756
augmentation part 200.4099608 magnetization 39.1254621
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.798247 electrons x Angstroem
Tr[quadrupol] -14415.853372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018641 eV
added-field ion interaction -33.522884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36153E+01 rms(broyden)= 0.36147E+01
rms(prec ) = 0.44371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6643
2.1460 0.5444 0.5444 0.4022 0.1222 0.2263
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.11065656
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400374.81353866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.30577786
PAW double counting = 62123.35359698 -60501.00743255
entropy T*S EENTRO = -0.00146121
eigenvalues EBANDS = -2023.20914434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.15585880 eV
energy without entropy = -378.15439760 energy(sigma->0) = -378.15537174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10035
total energy-change (2. order) : 0.2207676E+01 (-0.6530756E+00)
number of electron 674.0000015 magnetization 55.5406683
augmentation part 200.4887211 magnetization 40.2027958
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.001895 electrons x Angstroem
Tr[quadrupol] -14409.777660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.079583 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26793E+01 rms(broyden)= 0.26791E+01
rms(prec ) = 0.33404E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
2.0770 0.6128 0.6128 0.4723 0.4723 0.1219 0.2591
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.57259898
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400236.30896688
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.57277743
PAW double counting = 62717.09047778 -61101.77395133
entropy T*S EENTRO = -0.00524296
eigenvalues EBANDS = -2183.20156224
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.94818267 eV
energy without entropy = -375.94293971 energy(sigma->0) = -375.94643502
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10123
total energy-change (2. order) : 0.2712116E+01 (-0.3267177E+00)
number of electron 674.0000015 magnetization 54.7231483
augmentation part 200.9154044 magnetization 39.2751667
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.418756 electrons x Angstroem
Tr[quadrupol] -14401.882945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005130 eV
added-field ion interaction 12.588318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21019E+01 rms(broyden)= 0.21019E+01
rms(prec ) = 0.26145E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6285
2.0658 0.6899 0.6899 0.4670 0.4670 0.1219 0.2870 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.23536952
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400062.08704800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.74957860
PAW double counting = 62406.12813421 -60788.92576943
entropy T*S EENTRO = -0.00329084
eigenvalues EBANDS = -2369.43872740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.23606680 eV
energy without entropy = -373.23277596 energy(sigma->0) = -373.23496985
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) : 0.2771581E+00 (-0.1368259E+00)
number of electron 674.0000015 magnetization 52.9881934
augmentation part 201.0131013 magnetization 37.3026388
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.591627 electrons x Angstroem
Tr[quadrupol] -14397.357782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010240 eV
added-field ion interaction 19.550212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12699E+01 rms(broyden)= 0.12699E+01
rms(prec ) = 0.14164E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6355
2.0816 0.8597 0.8597 0.4574 0.4574 0.4219 0.1219 0.2622 0.1976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.19215407
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399966.62971247
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.71466908
PAW double counting = 62340.04479825 -60722.47880839
entropy T*S EENTRO = -0.01346106
eigenvalues EBANDS = -2469.89423471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.95890867 eV
energy without entropy = -372.94544761 energy(sigma->0) = -372.95442165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10408
total energy-change (2. order) :-0.6039527E+01 (-0.1347582E+00)
number of electron 674.0000015 magnetization 50.8285749
augmentation part 201.0795784 magnetization 35.2390026
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.757571 electrons x Angstroem
Tr[quadrupol] -14392.116087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016790 eV
added-field ion interaction 43.116194 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13647E+01 rms(broyden)= 0.13646E+01
rms(prec ) = 0.15719E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6448
1.9856 0.8906 0.8906 0.6537 0.6537 0.3965 0.3965 0.1219 0.2580 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.75158612
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399863.16396060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.22256957
PAW double counting = 62423.10390535 -60806.42892853
entropy T*S EENTRO = -0.01078257
eigenvalues EBANDS = -2597.57851158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.99843569 eV
energy without entropy = -378.98765312 energy(sigma->0) = -378.99484150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10761
total energy-change (2. order) :-0.4636985E+01 (-0.1873355E+00)
number of electron 674.0000015 magnetization 48.2920947
augmentation part 200.5140371 magnetization 32.8567964
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.718528 electrons x Angstroem
Tr[quadrupol] -14393.552048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015104 eV
added-field ion interaction 28.031230 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97011E+00 rms(broyden)= 0.97009E+00
rms(prec ) = 0.10489E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6880
1.6568 1.6568 0.7824 0.7824 0.9145 0.1219 0.3891 0.3891 0.4165 0.2627
0.1953
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.66830813
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399931.78467742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.44693285
PAW double counting = 62339.66578140 -60720.25598771
entropy T*S EENTRO = -0.00509008
eigenvalues EBANDS = -2518.47637437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.63542064 eV
energy without entropy = -383.63033056 energy(sigma->0) = -383.63372395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11107
total energy-change (2. order) :-0.5912751E+01 (-0.1882584E+00)
number of electron 674.0000015 magnetization 46.4266912
augmentation part 200.1880638 magnetization 31.6355075
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.665810 electrons x Angstroem
Tr[quadrupol] -14394.755399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012969 eV
added-field ion interaction 22.001586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86107E+00 rms(broyden)= 0.86104E+00
rms(prec ) = 0.89952E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6929
1.8908 1.8908 0.8991 0.7021 0.7021 0.6507 0.3784 0.3784 0.1219 0.2600
0.2461 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.64079956
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399973.77708908
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.61269865
PAW double counting = 62218.90661816 -60597.45340825
entropy T*S EENTRO = -0.00469445
eigenvalues EBANDS = -2474.57878273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.54817160 eV
energy without entropy = -389.54347714 energy(sigma->0) = -389.54660678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) :-0.2343600E+01 (-0.5531080E-01)
number of electron 674.0000015 magnetization 44.5579206
augmentation part 200.2210094 magnetization 30.1722878
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.773981 electrons x Angstroem
Tr[quadrupol] -14392.966595
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017525 eV
added-field ion interaction 23.266809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61649E+00 rms(broyden)= 0.61648E+00
rms(prec ) = 0.62646E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6981
1.9491 1.9491 0.9494 0.6947 0.6947 0.7603 0.4327 0.4327 0.3902 0.1219
0.2594 0.2477 0.1940
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.90146558
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399938.91452274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.96914839
PAW double counting = 62203.35700611 -60582.28703411
entropy T*S EENTRO = -0.00465507
eigenvalues EBANDS = -2511.01886612
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.89177142 eV
energy without entropy = -391.88711635 energy(sigma->0) = -391.89021973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10709
total energy-change (2. order) :-0.2484479E+01 (-0.5143972E-01)
number of electron 674.0000015 magnetization 42.4539373
augmentation part 200.3448562 magnetization 28.8035483
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.963139 electrons x Angstroem
Tr[quadrupol] -14391.286891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027138 eV
added-field ion interaction 49.068552 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67111E+00 rms(broyden)= 0.67110E+00
rms(prec ) = 0.72631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
2.0420 2.0420 0.9141 0.9141 0.7514 0.7514 0.5133 0.4099 0.4099 0.1219
0.2690 0.2690 0.1943 0.2226
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.69359558
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399885.06959631
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.19276742
PAW double counting = 62176.89333493 -60556.46180572
entropy T*S EENTRO = -0.00946004
eigenvalues EBANDS = -2590.72077314
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.37625073 eV
energy without entropy = -394.36679070 energy(sigma->0) = -394.37309739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11136
total energy-change (2. order) :-0.2248140E+01 (-0.5032770E-01)
number of electron 674.0000015 magnetization 40.3721753
augmentation part 200.4331612 magnetization 27.5315799
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 1.068407 electrons x Angstroem
Tr[quadrupol] -14390.204562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.033394 eV
added-field ion interaction 63.994717 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71202E+00 rms(broyden)= 0.71201E+00
rms(prec ) = 0.81805E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7029
2.1349 2.1349 1.0034 1.0034 0.7404 0.7404 0.4984 0.4984 0.3637 0.3637
0.1219 0.2783 0.2500 0.1938 0.2178
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.61350468
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399848.47257720
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.73105330
PAW double counting = 62119.07704206 -60498.74356922
entropy T*S EENTRO = -0.01302354
eigenvalues EBANDS = -2642.92250772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.62439108 eV
energy without entropy = -396.61136754 energy(sigma->0) = -396.62004990
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11198
total energy-change (2. order) :-0.1823137E+01 (-0.4138245E-01)
number of electron 674.0000015 magnetization 35.8623589
augmentation part 200.4001998 magnetization 23.7667244
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.100302 electrons x Angstroem
Tr[quadrupol] -14390.170348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.035418 eV
added-field ion interaction 69.187992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68821E+00 rms(broyden)= 0.68820E+00
rms(prec ) = 0.79636E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7836
2.4821 2.4821 1.3373 1.3373 0.6961 0.6961 0.6521 0.6521 0.4031 0.4031
0.1219 0.3568 0.2584 0.2584 0.1941 0.2059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.80475585
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399844.04095889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.59729465
PAW double counting = 62057.78193878 -60437.08031477
entropy T*S EENTRO = -0.01351342
eigenvalues EBANDS = -2653.60241651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.44752776 eV
energy without entropy = -398.43401434 energy(sigma->0) = -398.44302328
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12714
total energy-change (2. order) :-0.4344488E+01 (-0.1526225E+00)
number of electron 674.0000015 magnetization 29.4915494
augmentation part 200.1733542 magnetization 19.0784260
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.987775 electrons x Angstroem
Tr[quadrupol] -14391.100439
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028544 eV
added-field ion interaction 53.270784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62070E+00 rms(broyden)= 0.62069E+00
rms(prec ) = 0.71407E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8664
4.0208 2.4069 1.4461 1.4461 0.7025 0.7025 0.6786 0.6786 0.4955 0.3987
0.3987 0.1219 0.3230 0.2583 0.2516 0.1943 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.89442239
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399875.73156488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.49696531
PAW double counting = 61957.46665054 -60335.86630357
entropy T*S EENTRO = -0.01736556
eigenvalues EBANDS = -2608.14050680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.79201600 eV
energy without entropy = -402.77465045 energy(sigma->0) = -402.78622748
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13409
total energy-change (2. order) :-0.5134018E+01 (-0.2219986E+00)
number of electron 674.0000015 magnetization 26.0739110
augmentation part 199.9903124 magnetization 18.3750637
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.807648 electrons x Angstroem
Tr[quadrupol] -14392.177895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019083 eV
added-field ion interaction 38.737133 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67880E+00 rms(broyden)= 0.67879E+00
rms(prec ) = 0.79965E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8898
4.9683 2.4214 1.4956 1.4956 0.7061 0.7061 0.6802 0.6802 0.4903 0.3939
0.3939 0.1219 0.3362 0.2594 0.2468 0.2241 0.1941 0.2016
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.37023198
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399895.77804894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.63275471
PAW double counting = 61834.99418602 -60212.79548452
entropy T*S EENTRO = -0.02937370
eigenvalues EBANDS = -2575.42598656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.92603447 eV
energy without entropy = -407.89666076 energy(sigma->0) = -407.91624323
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11902
total energy-change (2. order) :-0.1709660E+01 (-0.5657209E-01)
number of electron 674.0000015 magnetization 25.1848646
augmentation part 199.9062147 magnetization 18.9795477
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.767291 electrons x Angstroem
Tr[quadrupol] -14394.573002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017223 eV
added-field ion interaction 64.273099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57702E+00 rms(broyden)= 0.57701E+00
rms(prec ) = 0.64941E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8513
5.0559 2.4277 1.5049 1.5049 0.7063 0.7063 0.6790 0.6790 0.4581 0.3958
0.3958 0.3321 0.1219 0.2604 0.2439 0.1946 0.2074 0.1504 0.1504
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.90805797
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399911.58275928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.28581718
PAW double counting = 61764.89393399 -60142.33969365
entropy T*S EENTRO = -0.02703026
eigenvalues EBANDS = -2585.87970683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.63569432 eV
energy without entropy = -409.60866407 energy(sigma->0) = -409.62668424
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) :-0.6570488E+00 (-0.5754773E-02)
number of electron 674.0000015 magnetization 25.9368809
augmentation part 199.8852264 magnetization 20.1864293
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.766264 electrons x Angstroem
Tr[quadrupol] -14395.628759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017177 eV
added-field ion interaction 77.904398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55397E+00 rms(broyden)= 0.55397E+00
rms(prec ) = 0.61116E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8359
5.0214 2.4129 1.4864 1.4864 0.7067 0.7067 0.6775 0.6775 0.3940 0.5092
0.3875 0.3875 0.1219 0.3579 0.2809 0.2585 0.2585 0.2040 0.1937 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.53940241
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399917.00590630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.71677798
PAW double counting = 61749.30131331 -60126.66583025
entropy T*S EENTRO = -0.02604228
eigenvalues EBANDS = -2594.25814459
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.29274316 eV
energy without entropy = -410.26670088 energy(sigma->0) = -410.28406240
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) : 0.3705116E+00 (-0.2195050E-02)
number of electron 674.0000015 magnetization 28.2980828
augmentation part 199.9037740 magnetization 22.1040663
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.819240 electrons x Angstroem
Tr[quadrupol] -14395.821079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019635 eV
added-field ion interaction 90.623333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51473E+00 rms(broyden)= 0.51473E+00
rms(prec ) = 0.54980E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8673
4.9266 2.3163 1.5495 1.4456 1.4456 0.7040 0.7040 0.7012 0.7012 0.5406
0.5406 0.3943 0.3943 0.1219 0.3416 0.3029 0.2588 0.2494 0.1943 0.2049
0.1749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1444.25588010
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399913.81791388
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.99728563
PAW double counting = 61757.49352063 -60134.87785337
entropy T*S EENTRO = -0.02939216
eigenvalues EBANDS = -2610.04944503
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92223152 eV
energy without entropy = -409.89283937 energy(sigma->0) = -409.91243414
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12136
total energy-change (2. order) : 0.8577707E+00 (-0.1416966E-01)
number of electron 674.0000015 magnetization 32.8290250
augmentation part 199.9519328 magnetization 25.2061654
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.869619 electrons x Angstroem
Tr[quadrupol] -14393.617160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022124 eV
added-field ion interaction 67.655466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50030E+00 rms(broyden)= 0.50029E+00
rms(prec ) = 0.54256E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9302
4.9442 3.2516 2.2211 1.4060 1.4060 0.7062 0.7062 0.7331 0.7331 0.6896
0.6896 0.3974 0.3974 0.3937 0.1219 0.3194 0.2618 0.2618 0.2508 0.1942
0.2048 0.1747
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.28552451
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399898.58146518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.75838918
PAW double counting = 61794.49846279 -60172.07691639
entropy T*S EENTRO = -0.02680673
eigenvalues EBANDS = -2602.02733553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06446080 eV
energy without entropy = -409.03765407 energy(sigma->0) = -409.05552523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13503
total energy-change (2. order) : 0.1008566E+01 (-0.2448438E-01)
number of electron 674.0000015 magnetization 36.9344352
augmentation part 200.0227465 magnetization 27.1550489
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.990183 electrons x Angstroem
Tr[quadrupol] -14390.662116
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028683 eV
added-field ion interaction 59.309322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63258E+00 rms(broyden)= 0.63257E+00
rms(prec ) = 0.72255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9814
4.9540 4.8822 2.2851 1.3975 1.3975 0.7059 0.7059 0.7710 0.7710 0.6965
0.6965 0.4629 0.3930 0.3930 0.1219 0.3264 0.2968 0.2589 0.2533 0.1943
0.2047 0.2289 0.1740
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.93282043
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399865.96498955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.97961972
PAW double counting = 61872.48186831 -60250.59239694
entropy T*S EENTRO = -0.00780196
eigenvalues EBANDS = -2625.99070127
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.05589471 eV
energy without entropy = -408.04809275 energy(sigma->0) = -408.05329405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12322
total energy-change (2. order) : 0.1081340E+01 (-0.1237914E-01)
number of electron 674.0000015 magnetization 31.5694208
augmentation part 200.0112538 magnetization 20.9994618
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.087246 electrons x Angstroem
Tr[quadrupol] -14389.002331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.034582 eV
added-field ion interaction 55.391369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75684E+00 rms(broyden)= 0.75683E+00
rms(prec ) = 0.81292E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8917
5.6209 1.9572 2.1876 1.0495 1.3901 1.3901 0.7062 0.7062 0.8004 0.8004
0.6955 0.6955 0.5235 0.3920 0.3920 0.1219 0.3424 0.3041 0.2593 0.2524
0.2401 0.1943 0.2047 0.1742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.00896830
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399848.90648022
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.30135061
PAW double counting = 61897.57929503 -60275.64368709
entropy T*S EENTRO = -0.00034594
eigenvalues EBANDS = -2639.41934159
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.97455433 eV
energy without entropy = -406.97420840 energy(sigma->0) = -406.97443902
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13001
total energy-change (2. order) :-0.2089488E+01 (-0.2648773E-01)
number of electron 674.0000015 magnetization 20.7217733
augmentation part 200.0117829 magnetization 11.3397106
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.890234 electrons x Angstroem
Tr[quadrupol] -14391.032957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023185 eV
added-field ion interaction 42.698201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67194E+00 rms(broyden)= 0.67194E+00
rms(prec ) = 0.76724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0168
8.3712 1.8178 1.8178 2.1402 1.4381 1.4381 0.9825 0.9825 0.7040 0.7040
0.6283 0.6283 0.6462 0.3919 0.3919 0.1219 0.3545 0.3122 0.2618 0.2517
0.2517 0.1943 0.2043 0.2109 0.1743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.32719811
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399875.83284953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.17513218
PAW double counting = 61862.88029267 -60241.03512492
entropy T*S EENTRO = -0.01089159
eigenvalues EBANDS = -2599.67348574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.06404227 eV
energy without entropy = -409.05315068 energy(sigma->0) = -409.06041174
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15795
total energy-change (2. order) :-0.3356339E+01 (-0.1923713E+00)
number of electron 674.0000015 magnetization 12.0929373
augmentation part 199.9313291 magnetization 7.3314440
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.488388 electrons x Angstroem
Tr[quadrupol] -14397.563619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006978 eV
added-field ion interaction 37.996130 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58778E+00 rms(broyden)= 0.58774E+00
rms(prec ) = 0.60204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1652
12.2532 1.9384 1.9384 2.0762 1.5707 1.5707 1.0652 1.0652 0.7039 0.7039
0.6453 0.6453 0.5119 0.5119 0.3925 0.3925 0.1219 0.3510 0.3117 0.2573
0.2573 0.2458 0.2047 0.1742 0.1942 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.64133399
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399950.73529012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.05119191
PAW double counting = 61757.00450569 -60135.06337009
entropy T*S EENTRO = -0.02355284
eigenvalues EBANDS = -2520.40088661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.42038154 eV
energy without entropy = -412.39682870 energy(sigma->0) = -412.41253059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14741
total energy-change (2. order) :-0.1550353E+01 (-0.5541769E-01)
number of electron 674.0000015 magnetization 6.3228638
augmentation part 199.8885418 magnetization 4.3665074
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.144514 electrons x Angstroem
Tr[quadrupol] -14401.878164
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000611 eV
added-field ion interaction 12.536586 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49347E+00 rms(broyden)= 0.49345E+00
rms(prec ) = 0.50560E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2134
14.4230 1.9976 1.8320 1.8320 1.7139 1.7139 1.0553 1.0553 0.7043 0.7043
0.6491 0.6491 0.5190 0.5190 0.3920 0.3920 0.1219 0.3400 0.3400 0.2884
0.2566 0.2566 0.2428 0.2047 0.1943 0.1742 0.1909
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.18815683
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400010.83228547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.58276246
PAW double counting = 61699.16611825 -60077.16971677
entropy T*S EENTRO = 0.00782065
eigenvalues EBANDS = -2435.01927726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97073476 eV
energy without entropy = -413.97855541 energy(sigma->0) = -413.97334164
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12812
total energy-change (2. order) :-0.9524766E+00 (-0.1863432E-01)
number of electron 674.0000015 magnetization 4.5796634
augmentation part 199.8952439 magnetization 3.4521478
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.083537 electrons x Angstroem
Tr[quadrupol] -14404.314262
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000204 eV
added-field ion interaction -7.496041 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31216E+00 rms(broyden)= 0.31215E+00
rms(prec ) = 0.32857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2125
15.3148 1.9659 1.7638 1.7638 1.7797 1.7797 1.0403 1.0403 0.7044 0.7044
0.6520 0.6520 0.4929 0.4929 0.3929 0.3929 0.3686 0.3686 0.1219 0.3165
0.3165 0.2578 0.2578 0.2463 0.2048 0.1942 0.1742 0.1903
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.15593644
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400044.54636947
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62174298
PAW double counting = 61685.20392275 -60063.39803201
entropy T*S EENTRO = 0.01064569
eigenvalues EBANDS = -2381.07674428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.92321136 eV
energy without entropy = -414.93385705 energy(sigma->0) = -414.92675992
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10855
total energy-change (2. order) :-0.2343671E+00 (-0.2994984E-02)
number of electron 674.0000015 magnetization 4.0185591
augmentation part 199.9067872 magnetization 3.2326345
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.164046 electrons x Angstroem
Tr[quadrupol] -14405.118598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000787 eV
added-field ion interaction -14.720414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28915E+00 rms(broyden)= 0.28915E+00
rms(prec ) = 0.31377E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2264
16.0821 1.7954 1.7954 1.9014 1.7815 1.7815 1.0129 1.0129 0.7395 0.7395
0.6944 0.6944 0.5955 0.5955 0.5174 0.5174 0.3935 0.3935 0.1219 0.3422
0.3122 0.2577 0.2577 0.2470 0.2215 0.2048 0.1943 0.1742 0.1894
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.93098068
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400053.93663974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.36693407
PAW double counting = 61689.59353747 -60067.92791776
entropy T*S EENTRO = 0.00841365
eigenvalues EBANDS = -2364.29857334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.15757841 eV
energy without entropy = -415.16599206 energy(sigma->0) = -415.16038296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10743
total energy-change (2. order) :-0.1568083E+00 (-0.2197935E-02)
number of electron 674.0000015 magnetization 4.0788169
augmentation part 199.9268855 magnetization 3.4697790
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.195132 electrons x Angstroem
Tr[quadrupol] -14405.428297
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001114 eV
added-field ion interaction -17.509849 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29111E+00 rms(broyden)= 0.29110E+00
rms(prec ) = 0.33113E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2845
17.6308 1.9603 1.9603 1.9277 1.9277 1.5799 1.2458 1.2458 0.8560 0.8560
0.7037 0.7037 0.6422 0.6422 0.5511 0.5511 0.3922 0.3922 0.1219 0.3411
0.3206 0.2881 0.2570 0.2570 0.2439 0.2047 0.1943 0.1903 0.1742 0.1732
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.14121921
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400053.63701146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.16174704
PAW double counting = 61707.68359109 -60086.23192055
entropy T*S EENTRO = 0.00702295
eigenvalues EBANDS = -2361.54472154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.31438670 eV
energy without entropy = -415.32140966 energy(sigma->0) = -415.31672769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11422
total energy-change (2. order) :-0.4271950E+00 (-0.4234443E-02)
number of electron 674.0000015 magnetization 3.5913173
augmentation part 199.9659149 magnetization 3.0408944
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.186142 electrons x Angstroem
Tr[quadrupol] -14405.269552
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001014 eV
added-field ion interaction -16.147809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24628E+00 rms(broyden)= 0.24627E+00
rms(prec ) = 0.29200E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3211
19.2254 2.1832 2.1832 1.7415 1.7415 1.4801 1.4801 1.4560 0.8324 0.8324
0.7032 0.7032 0.6808 0.6808 0.5089 0.5089 0.4812 0.3916 0.3916 0.3592
0.1219 0.3095 0.2679 0.2567 0.2567 0.2439 0.2048 0.1943 0.1904 0.1742
0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.50335913
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400037.67706970
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.55585303
PAW double counting = 61752.46106419 -60131.49298933
entropy T*S EENTRO = 0.00540479
eigenvalues EBANDS = -2378.20289037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.74158171 eV
energy without entropy = -415.74698649 energy(sigma->0) = -415.74338330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10779
total energy-change (2. order) :-0.2570441E+00 (-0.2200572E-02)
number of electron 674.0000015 magnetization 2.2055751
augmentation part 199.9996909 magnetization 1.7236424
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.185984 electrons x Angstroem
Tr[quadrupol] -14405.113247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001012 eV
added-field ion interaction -15.579164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19225E+00 rms(broyden)= 0.19225E+00
rms(prec ) = 0.22428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3593
20.8516 2.3798 2.3798 1.5762 1.5762 1.5376 1.5376 1.5295 0.9090 0.9090
0.7048 0.7048 0.7116 0.7116 0.5606 0.5367 0.5367 0.3922 0.3922 0.1219
0.3649 0.3192 0.3126 0.2588 0.2588 0.2513 0.2412 0.2048 0.1943 0.1904
0.1742 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.07200591
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400023.98286853
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.14017142
PAW double counting = 61766.45791487 -60145.73947821
entropy T*S EENTRO = 0.00400072
eigenvalues EBANDS = -2392.05605856
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.99862583 eV
energy without entropy = -416.00262655 energy(sigma->0) = -415.99995940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10626
total energy-change (2. order) :-0.1370737E+00 (-0.1407867E-02)
number of electron 674.0000015 magnetization 1.6904213
augmentation part 200.0279741 magnetization 1.4580217
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.208575 electrons x Angstroem
Tr[quadrupol] -14405.303362
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001273 eV
added-field ion interaction -16.849261 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16552E+00 rms(broyden)= 0.16552E+00
rms(prec ) = 0.20168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3678
21.6748 2.4595 2.4595 1.5842 1.5842 1.6256 1.4879 1.4879 1.0030 1.0030
0.7064 0.7064 0.7186 0.7186 0.5515 0.5515 0.5523 0.4710 0.3927 0.3927
0.1219 0.3400 0.3153 0.2968 0.2573 0.2573 0.2456 0.2409 0.2048 0.1943
0.1903 0.1742 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.80164833
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400015.50531561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.88804920
PAW double counting = 61752.37912669 -60131.70028400
entropy T*S EENTRO = 0.00445752
eigenvalues EBANDS = -2399.10906818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.13569949 eV
energy without entropy = -416.14015701 energy(sigma->0) = -416.13718533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10389
total energy-change (2. order) :-0.7402942E-01 (-0.6954765E-03)
number of electron 674.0000015 magnetization 1.6016851
augmentation part 200.0525500 magnetization 1.4565835
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.196984 electrons x Angstroem
Tr[quadrupol] -14405.087049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001135 eV
added-field ion interaction -15.325132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16461E+00 rms(broyden)= 0.16461E+00
rms(prec ) = 0.20376E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3489
21.8615 2.5148 2.5148 1.5827 1.5827 1.6474 1.4809 1.4809 1.0341 1.0341
0.7073 0.7073 0.7302 0.7302 0.5797 0.5797 0.5298 0.5298 0.3923 0.3923
0.1219 0.3386 0.3386 0.3091 0.2589 0.2558 0.2548 0.2447 0.2048 0.1742
0.1905 0.1943 0.1951 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.32591428
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -400003.85506630
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74157979
PAW double counting = 61746.44674285 -60125.79998284
entropy T*S EENTRO = 0.00325762
eigenvalues EBANDS = -2412.17786086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.20972891 eV
energy without entropy = -416.21298653 energy(sigma->0) = -416.21081478
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10436
total energy-change (2. order) :-0.5624895E-01 (-0.3728769E-03)
number of electron 674.0000015 magnetization 1.7888512
augmentation part 200.0683003 magnetization 1.6576324
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.165909 electrons x Angstroem
Tr[quadrupol] -14404.632523
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000805 eV
added-field ion interaction -12.412538 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15038E+00 rms(broyden)= 0.15038E+00
rms(prec ) = 0.18828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3348
21.8768 2.6002 2.6002 1.5763 1.5763 1.6405 1.4968 1.4968 1.0632 1.0632
0.7838 0.7838 0.7066 0.7066 0.6300 0.6300 0.5079 0.5079 0.4849 0.3916
0.3916 0.3636 0.1219 0.3135 0.2966 0.2571 0.2571 0.2486 0.2399 0.2048
0.1943 0.1904 0.1672 0.1742 0.1735
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.23883894
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399990.09170423
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.62646224
PAW double counting = 61747.15571203 -60126.55352329
entropy T*S EENTRO = 0.00371390
eigenvalues EBANDS = -2428.75116401
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.26597786 eV
energy without entropy = -416.26969176 energy(sigma->0) = -416.26721582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11219
total energy-change (2. order) :-0.1130300E+00 (-0.5321389E-03)
number of electron 674.0000015 magnetization 1.7651783
augmentation part 200.0843863 magnetization 1.5876297
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.101826 electrons x Angstroem
Tr[quadrupol] -14403.733292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000303 eV
added-field ion interaction -7.314337 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12685E+00 rms(broyden)= 0.12685E+00
rms(prec ) = 0.15744E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3474
22.1273 2.8372 2.8372 1.5993 1.5993 1.7851 1.4110 1.4110 1.2014 1.2014
0.9252 0.9252 0.7045 0.7045 0.6710 0.6710 0.5364 0.5364 0.5363 0.3921
0.3921 0.1219 0.3598 0.3306 0.3089 0.2821 0.2566 0.2566 0.2447 0.2417
0.2048 0.1943 0.1903 0.1742 0.1682 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.33754180
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399967.25216471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.43401625
PAW double counting = 61752.38129857 -60131.83956619
entropy T*S EENTRO = 0.00314949
eigenvalues EBANDS = -2456.54896961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.37900784 eV
energy without entropy = -416.38215733 energy(sigma->0) = -416.38005767
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12330
total energy-change (2. order) :-0.2071096E+00 (-0.1152179E-02)
number of electron 674.0000015 magnetization 1.7211060
augmentation part 200.1123503 magnetization 1.5272248
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.013571 electrons x Angstroem
Tr[quadrupol] -14402.012484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.731903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95355E-01 rms(broyden)= 0.95353E-01
rms(prec ) = 0.11523E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3444
22.2662 2.9737 2.9737 2.0561 1.6087 1.6087 1.4421 1.4421 1.1945 1.1945
0.9392 0.9392 0.7046 0.7046 0.6763 0.6763 0.5327 0.5327 0.5008 0.5008
0.3923 0.3923 0.1219 0.3442 0.3442 0.3104 0.2754 0.2564 0.2564 0.2448
0.2387 0.2048 0.1943 0.1903 0.1742 0.1680 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38407989
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399925.15161281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.08353652
PAW double counting = 61756.05214689 -60135.55568503
entropy T*S EENTRO = 0.00302736
eigenvalues EBANDS = -2506.50729686
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.58611749 eV
energy without entropy = -416.58914485 energy(sigma->0) = -416.58712661
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11664
total energy-change (2. order) :-0.1472003E+00 (-0.6216621E-03)
number of electron 674.0000015 magnetization 1.7981841
augmentation part 200.1302189 magnetization 1.5841762
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.104219 electrons x Angstroem
Tr[quadrupol] -14400.668006
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000318 eV
added-field ion interaction 5.309577 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73649E-01 rms(broyden)= 0.73647E-01
rms(prec ) = 0.86540E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3574
22.3611 3.2366 3.2366 2.2788 1.6135 1.6135 1.4284 1.4284 1.3424 1.3424
0.8948 0.8948 0.7052 0.7052 0.7620 0.7620 0.5949 0.5949 0.5790 0.5790
0.3921 0.3921 0.3912 0.1219 0.3545 0.3110 0.2997 0.2709 0.2566 0.2566
0.2449 0.2382 0.2048 0.1943 0.1903 0.1742 0.1680 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.96144152
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399894.84058738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.84189328
PAW double counting = 61756.75041148 -60136.26629517
entropy T*S EENTRO = 0.00312129
eigenvalues EBANDS = -2541.28898938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73331780 eV
energy without entropy = -416.73643909 energy(sigma->0) = -416.73435823
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12912
total energy-change (2. order) :-0.1373934E+00 (-0.1404332E-02)
number of electron 674.0000015 magnetization 1.6398601
augmentation part 200.1606608 magnetization 1.3442072
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.270089 electrons x Angstroem
Tr[quadrupol] -14397.977310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002134 eV
added-field ion interaction 7.313368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59748E-01 rms(broyden)= 0.59743E-01
rms(prec ) = 0.61308E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3640
22.4370 3.4421 3.4421 2.2671 1.6165 1.6165 1.6145 1.6145 1.3944 1.3944
0.8821 0.8821 0.7050 0.7050 0.7738 0.7738 0.7202 0.7202 0.5584 0.5584
0.5017 0.3921 0.3921 0.1219 0.3479 0.3479 0.3129 0.3003 0.2688 0.2564
0.2564 0.2446 0.2384 0.2048 0.1943 0.1903 0.1742 0.1681 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.96341579
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399844.10849562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56175203
PAW double counting = 61762.11826344 -60141.69158827
entropy T*S EENTRO = 0.00315772
eigenvalues EBANDS = -2593.82290288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87071123 eV
energy without entropy = -416.87386896 energy(sigma->0) = -416.87176381
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11931
total energy-change (2. order) :-0.1720935E-01 (-0.6728707E-03)
number of electron 674.0000015 magnetization 1.1084338
augmentation part 200.1720418 magnetization 0.8014467
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.320785 electrons x Angstroem
Tr[quadrupol] -14397.148816
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003010 eV
added-field ion interaction 23.999628 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83469E-01 rms(broyden)= 0.83466E-01
rms(prec ) = 0.97507E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3873
22.5853 5.0680 2.5605 2.4606 2.4606 1.6139 1.6139 1.4249 1.4249 1.1181
1.1181 0.8820 0.8820 0.8776 0.7050 0.7050 0.7270 0.7270 0.5671 0.5671
0.5296 0.3920 0.3920 0.1219 0.3574 0.3574 0.3149 0.3071 0.2771 0.2594
0.2594 0.2544 0.2450 0.2374 0.2048 0.1943 0.1903 0.1742 0.1681 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.64879980
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399812.75915101
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46990061
PAW double counting = 61768.87250585 -60148.50221889
entropy T*S EENTRO = 0.00298003
eigenvalues EBANDS = -2641.72642354
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88792059 eV
energy without entropy = -416.89090062 energy(sigma->0) = -416.88891393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11443
total energy-change (2. order) :-0.5783442E-02 (-0.5653835E-03)
number of electron 674.0000015 magnetization 0.6540633
augmentation part 200.1804913 magnetization 0.4140547
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.371515 electrons x Angstroem
Tr[quadrupol] -14396.316868
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004038 eV
added-field ion interaction 34.445808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62953E-01 rms(broyden)= 0.62952E-01
rms(prec ) = 0.73237E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4235
22.9560 6.6387 2.6152 2.6152 2.4213 1.6101 1.6101 1.4527 1.4527 1.1982
1.1982 0.8763 0.8763 0.7051 0.7051 0.8395 0.7388 0.7388 0.5734 0.5734
0.5519 0.5519 0.3921 0.3921 0.1219 0.3604 0.3604 0.3114 0.3058 0.2723
0.2591 0.2543 0.2543 0.2444 0.2379 0.2048 0.1943 0.1903 0.1742 0.1681
0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.09395193
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399787.27322053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40794524
PAW double counting = 61775.39628985 -60155.07933955
entropy T*S EENTRO = 0.00275062
eigenvalues EBANDS = -2677.54776815
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.89370403 eV
energy without entropy = -416.89645464 energy(sigma->0) = -416.89462090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10926
total energy-change (2. order) :-0.8813149E-01 (-0.2651089E-03)
number of electron 674.0000015 magnetization 0.4211646
augmentation part 200.1810928 magnetization 0.2741112
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.371015 electrons x Angstroem
Tr[quadrupol] -14396.339574
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004027 eV
added-field ion interaction 37.720268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38547E-01 rms(broyden)= 0.38546E-01
rms(prec ) = 0.41154E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4146
23.0627 6.9224 2.6588 2.6588 2.4031 1.6092 1.6092 1.4864 1.4864 1.1211
1.1211 0.9737 0.8834 0.8834 0.7051 0.7051 0.7574 0.7270 0.7270 0.5719
0.5719 0.5176 0.3921 0.3921 0.3847 0.3847 0.1219 0.3521 0.3105 0.2982
0.2728 0.2567 0.2567 0.2466 0.2442 0.2376 0.2048 0.1943 0.1903 0.1742
0.1681 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.36842313
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399783.08784999
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30868736
PAW double counting = 61777.00545986 -60156.70677200
entropy T*S EENTRO = 0.00255300
eigenvalues EBANDS = -2684.97802345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98183552 eV
energy without entropy = -416.98438852 energy(sigma->0) = -416.98268652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11184
total energy-change (2. order) :-0.6742194E-01 (-0.2741422E-03)
number of electron 674.0000015 magnetization 0.3615357
augmentation part 200.1757322 magnetization 0.2826330
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.353953 electrons x Angstroem
Tr[quadrupol] -14396.518402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003665 eV
added-field ion interaction 37.041659 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26199E-01 rms(broyden)= 0.26197E-01
rms(prec ) = 0.31783E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4297
23.0931 7.7162 2.6461 2.6461 2.1965 1.6081 1.6081 1.4705 1.4705 1.4239
1.4239 1.0274 1.0274 0.9043 0.9043 0.7051 0.7051 0.7078 0.7078 0.5674
0.5674 0.5792 0.5792 0.3920 0.3920 0.1219 0.3692 0.3692 0.3262 0.3132
0.2998 0.2706 0.2565 0.2565 0.2454 0.2429 0.2373 0.2048 0.1943 0.1903
0.1742 0.1681 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.69017588
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399787.16700518
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25518380
PAW double counting = 61777.94621409 -60157.65015719
entropy T*S EENTRO = 0.00223223
eigenvalues EBANDS = -2680.23158765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04925746 eV
energy without entropy = -417.05148969 energy(sigma->0) = -417.05000154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11620
total energy-change (2. order) :-0.6363129E-01 (-0.3941224E-03)
number of electron 674.0000015 magnetization 0.2210483
augmentation part 200.1715350 magnetization 0.1617055
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.351618 electrons x Angstroem
Tr[quadrupol] -14396.240728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003617 eV
added-field ion interaction 36.797338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26318E-01 rms(broyden)= 0.26317E-01
rms(prec ) = 0.29042E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4596
23.2401 9.1591 2.7907 2.7907 1.9827 1.9827 1.6077 1.6077 1.6139 1.4214
1.4214 1.0061 1.0061 0.9043 0.9043 0.7051 0.7051 0.7375 0.7375 0.5787
0.5787 0.5719 0.5329 0.4666 0.3920 0.3920 0.1219 0.3746 0.3539 0.3203
0.3106 0.2981 0.2704 0.2565 0.2565 0.2452 0.2428 0.2371 0.2048 0.1943
0.1903 0.1742 0.1681 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.44590325
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399784.07502186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19988799
PAW double counting = 61779.21114127 -60158.91854880
entropy T*S EENTRO = 0.00214974
eigenvalues EBANDS = -2683.08408690
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11288875 eV
energy without entropy = -417.11503850 energy(sigma->0) = -417.11360533
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11520
total energy-change (2. order) :-0.4393984E-01 (-0.2561839E-03)
number of electron 674.0000015 magnetization 0.0945031
augmentation part 200.1657053 magnetization 0.0630029
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.346251 electrons x Angstroem
Tr[quadrupol] -14396.036852
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003507 eV
added-field ion interaction 36.235680 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23487E-01 rms(broyden)= 0.23486E-01
rms(prec ) = 0.28034E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
23.6215 7.8856 2.6875 1.8451 1.8451 1.9793 1.9793 1.8158 1.1715 1.1715
0.9055 0.9055 0.8170 0.8170 0.6328 0.6328 0.6826 0.5631 0.5631 0.5671
0.4896 0.4398 0.1060 0.3792 0.3539 0.1661 0.1681 0.1736 0.1902 0.1963
0.2048 0.3128 0.3028 0.2903 0.2789 0.2706 0.2556 0.2486 0.2391 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.88435419
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399782.38330533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.16696157
PAW double counting = 61777.81314996 -60157.49367824
entropy T*S EENTRO = 0.00214033
eigenvalues EBANDS = -2684.25213764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15682860 eV
energy without entropy = -417.15896892 energy(sigma->0) = -417.15754204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) : 0.6116251E-02 (-0.1537492E-03)
number of electron 674.0000015 magnetization 0.1839381
augmentation part 200.1564986 magnetization 0.1875263
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.313815 electrons x Angstroem
Tr[quadrupol] -14396.363241
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002881 eV
added-field ion interaction 32.841175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12274E-01 rms(broyden)= 0.12272E-01
rms(prec ) = 0.14402E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4772
23.4262 9.0495 2.7809 2.2607 2.2607 1.8990 1.8990 1.4622 1.1692 1.1692
0.8743 0.8743 0.8841 0.8841 0.7563 0.6567 0.6567 0.6300 0.6300 0.5655
0.5655 0.4992 0.1087 0.3799 0.3687 0.3307 0.1661 0.1681 0.1736 0.2048
0.1902 0.1960 0.3090 0.3001 0.2836 0.2777 0.2696 0.2554 0.2387 0.2424
0.2468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.49047585
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399793.78166877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21559268
PAW double counting = 61771.70764564 -60151.33107361
entropy T*S EENTRO = 0.00244655
eigenvalues EBANDS = -2669.55981723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15071235 eV
energy without entropy = -417.15315890 energy(sigma->0) = -417.15152786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11272
total energy-change (2. order) :-0.3836866E-01 (-0.1027999E-03)
number of electron 674.0000015 magnetization 0.1402343
augmentation part 200.1502390 magnetization 0.1221686
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.309477 electrons x Angstroem
Tr[quadrupol] -14396.224812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002802 eV
added-field ion interaction 31.463872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15055E-01 rms(broyden)= 0.15055E-01
rms(prec ) = 0.18857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4954
23.4564 10.1380 2.8122 2.3965 2.3965 1.8776 1.8776 1.2586 1.2586 1.1895
1.1895 0.8887 0.8887 0.9042 0.9042 0.6608 0.6608 0.7081 0.5843 0.5843
0.5812 0.4995 0.1050 0.4140 0.3725 0.3656 0.1660 0.1681 0.1736 0.1902
0.1960 0.2048 0.3167 0.3108 0.3001 0.2831 0.2716 0.2681 0.2556 0.2391
0.2482 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.11325218
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399794.37720292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19038310
PAW double counting = 61771.81125592 -60151.41341845
entropy T*S EENTRO = 0.00237242
eigenvalues EBANDS = -2667.62140981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18908101 eV
energy without entropy = -417.19145342 energy(sigma->0) = -417.18987181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) :-0.4901237E-01 (-0.9147733E-04)
number of electron 674.0000015 magnetization 0.0185619
augmentation part 200.1448729 magnetization 0.0039495
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.293404 electrons x Angstroem
Tr[quadrupol] -14396.182435
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002518 eV
added-field ion interaction 28.954408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14759E-01 rms(broyden)= 0.14758E-01
rms(prec ) = 0.20339E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4883
23.6106 10.4386 2.8129 2.4540 2.4540 1.7954 1.7954 1.3483 1.3483 1.2348
1.2348 0.9215 0.9215 0.8990 0.8990 0.6565 0.6565 0.6696 0.6696 0.5549
0.5549 0.5046 0.5046 0.1039 0.3980 0.3722 0.3586 0.1660 0.1681 0.1736
0.1902 0.1959 0.2048 0.3174 0.3072 0.2988 0.2831 0.2712 0.2643 0.2557
0.2391 0.2481 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.60407170
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399796.95106324
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15206412
PAW double counting = 61771.03247879 -60150.61857545
entropy T*S EENTRO = 0.00236829
eigenvalues EBANDS = -2662.56512413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23809338 eV
energy without entropy = -417.24046167 energy(sigma->0) = -417.23888281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10553
total energy-change (2. order) :-0.2524626E-01 (-0.2198113E-04)
number of electron 674.0000015 magnetization -0.0595894
augmentation part 200.1474717 magnetization -0.0521927
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.282847 electrons x Angstroem
Tr[quadrupol] -14396.180532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002340 eV
added-field ion interaction 27.068682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11665E-01 rms(broyden)= 0.11665E-01
rms(prec ) = 0.17345E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4968
23.7469 10.9451 2.7738 2.5884 2.5884 1.7635 1.7635 1.4845 1.4845 1.2501
1.2501 0.9387 0.9387 0.9099 0.9099 0.7680 0.7680 0.6109 0.6109 0.5983
0.5983 0.5455 0.5455 0.4799 0.1057 0.3723 0.3723 0.3405 0.1660 0.1681
0.1736 0.1902 0.1959 0.2048 0.3123 0.3036 0.2968 0.2787 0.2391 0.2428
0.2478 0.2557 0.2612 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.71852348
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399797.96886010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12463978
PAW double counting = 61769.11785405 -60148.70434913
entropy T*S EENTRO = 0.00243014
eigenvalues EBANDS = -2659.65926442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26333963 eV
energy without entropy = -417.26576978 energy(sigma->0) = -417.26414968
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) :-0.1841352E-01 (-0.1962810E-04)
number of electron 674.0000015 magnetization 0.0000673
augmentation part 200.1505419 magnetization 0.0205813
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.273526 electrons x Angstroem
Tr[quadrupol] -14396.170723
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002189 eV
added-field ion interaction 25.360492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11758E-01 rms(broyden)= 0.11758E-01
rms(prec ) = 0.16964E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4026
20.3607 7.9748 2.6593 2.6593 2.4395 1.7062 1.7062 1.2868 1.2868 1.2782
1.2782 0.8658 0.8658 0.7064 0.7064 0.6261 0.6261 0.5861 0.5861 0.5717
0.4558 0.1265 0.3972 0.3847 0.3592 0.1658 0.1680 0.1729 0.1901 0.2051
0.3193 0.3058 0.3005 0.2322 0.2795 0.2707 0.2395 0.2444 0.2540 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.01048561
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399798.69567436
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10302051
PAW double counting = 61767.61014998 -60147.20115051
entropy T*S EENTRO = 0.00249786
eigenvalues EBANDS = -2657.21676880
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28175316 eV
energy without entropy = -417.28425101 energy(sigma->0) = -417.28258578
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10303
total energy-change (2. order) :-0.1454476E-04 (-0.1131880E-04)
number of electron 674.0000015 magnetization -0.0217659
augmentation part 200.1530063 magnetization -0.0147743
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.271902 electrons x Angstroem
Tr[quadrupol] -14396.251409
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002163 eV
added-field ion interaction 25.209926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46605E-02 rms(broyden)= 0.46597E-02
rms(prec ) = 0.56724E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4104
20.5577 8.5259 2.9175 2.9175 2.2847 1.6980 1.6980 1.3711 1.3711 1.2279
1.2279 0.8345 0.8345 0.7343 0.7343 0.6057 0.6057 0.6561 0.5855 0.5611
0.5611 0.4682 0.1194 0.3970 0.3664 0.3664 0.1658 0.1680 0.1734 0.1902
0.2052 0.3127 0.3127 0.2995 0.2795 0.2706 0.2322 0.2557 0.2394 0.2441
0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.85994504
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399799.89006199
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10323455
PAW double counting = 61768.19830196 -60147.80277283
entropy T*S EENTRO = 0.00249315
eigenvalues EBANDS = -2655.85859413
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28176770 eV
energy without entropy = -417.28426085 energy(sigma->0) = -417.28259875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8826
total energy-change (2. order) :-0.6895003E-02 (-0.7350376E-05)
number of electron 674.0000015 magnetization -0.0145937
augmentation part 200.1523079 magnetization -0.0041909
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.263774 electrons x Angstroem
Tr[quadrupol] -14396.296086
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002035 eV
added-field ion interaction 24.456387 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36813E-02 rms(broyden)= 0.36810E-02
rms(prec ) = 0.48149E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
20.5112 9.6676 2.9501 2.9501 2.2400 1.7166 1.7166 1.4602 1.2002 1.2002
1.1321 1.0961 0.9094 0.9094 0.7211 0.7211 0.6262 0.6262 0.5856 0.5856
0.5681 0.4556 0.1160 0.4049 0.3781 0.3781 0.3515 0.1659 0.1680 0.1736
0.1902 0.2052 0.3117 0.3117 0.2983 0.2757 0.2705 0.2320 0.2553 0.2393
0.2486 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.10653395
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399801.35688967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09931669
PAW double counting = 61767.82788366 -60147.42914670
entropy T*S EENTRO = 0.00249527
eigenvalues EBANDS = -2653.64454245
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28866270 eV
energy without entropy = -417.29115797 energy(sigma->0) = -417.28949446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8419
total energy-change (2. order) :-0.2893172E-02 (-0.5658151E-05)
number of electron 674.0000015 magnetization -0.0212580
augmentation part 200.1515243 magnetization -0.0164135
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.258835 electrons x Angstroem
Tr[quadrupol] -14396.293069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001960 eV
added-field ion interaction 23.226165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23513E-02 rms(broyden)= 0.23510E-02
rms(prec ) = 0.29023E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4302
20.6160 10.0496 3.1488 2.8955 2.2772 1.7128 1.7128 1.8544 1.2392 1.2392
1.0416 1.0416 1.0203 1.0203 0.7350 0.7350 0.6307 0.6307 0.6040 0.6040
0.5674 0.5275 0.1132 0.4533 0.4033 0.3772 0.3603 0.1659 0.1680 0.1737
0.1901 0.2052 0.3264 0.2248 0.3077 0.2991 0.2969 0.2757 0.2705 0.2547
0.2475 0.2394 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.87638666
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399802.51883851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10020669
PAW double counting = 61767.82661768 -60147.42506611
entropy T*S EENTRO = 0.00247558
eigenvalues EBANDS = -2651.25902442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29155588 eV
energy without entropy = -417.29403146 energy(sigma->0) = -417.29238107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7809
total energy-change (2. order) :-0.1508520E-02 (-0.3291642E-05)
number of electron 674.0000015 magnetization -0.0006823
augmentation part 200.1516477 magnetization 0.0044597
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.253661 electrons x Angstroem
Tr[quadrupol] -14396.305545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001882 eV
added-field ion interaction 22.005018 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18683E-02 rms(broyden)= 0.18680E-02
rms(prec ) = 0.21505E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4349
20.6132 10.6800 3.3444 2.7431 2.3607 1.6564 1.6564 1.9730 1.3589 1.3589
1.1406 1.1406 0.7871 0.7871 0.8619 0.7628 0.7628 0.6306 0.6306 0.6766
0.5907 0.5673 0.5068 0.4357 0.1210 0.4034 0.3583 0.3583 0.1659 0.1680
0.1738 0.1902 0.2051 0.2226 0.3210 0.3093 0.2953 0.2395 0.2438 0.2475
0.2544 0.2787 0.2787 0.2731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.65531802
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399803.64913795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10103802
PAW double counting = 61767.61819780 -60147.21548709
entropy T*S EENTRO = 0.00252452
eigenvalues EBANDS = -2648.91120428
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29306440 eV
energy without entropy = -417.29558891 energy(sigma->0) = -417.29390590
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7606
total energy-change (2. order) :-0.1093608E-02 (-0.2987979E-05)
number of electron 674.0000015 magnetization 0.0045378
augmentation part 200.1512372 magnetization 0.0049790
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.251009 electrons x Angstroem
Tr[quadrupol] -14396.293696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001843 eV
added-field ion interaction 21.026072 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14093E-02 rms(broyden)= 0.14090E-02
rms(prec ) = 0.17571E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3346
15.1727 10.2263 2.9560 2.2195 2.2195 2.0118 2.0118 1.4229 1.4229 1.1695
0.9132 0.9132 0.8481 0.8481 0.6902 0.6902 0.6159 0.6159 0.5139 0.5139
0.4887 0.0873 0.4036 0.3633 0.3538 0.3437 0.1737 0.1659 0.1680 0.1904
0.3141 0.2990 0.2266 0.2340 0.2438 0.2497 0.2590 0.2777 0.2731 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.67641079
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399804.34601967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10229003
PAW double counting = 61767.76397786 -60147.35985510
entropy T*S EENTRO = 0.00250512
eigenvalues EBANDS = -2647.23915358
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29415800 eV
energy without entropy = -417.29666312 energy(sigma->0) = -417.29499304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6862
total energy-change (2. order) :-0.4644890E-03 (-0.1191053E-05)
number of electron 674.0000015 magnetization -0.0002737
augmentation part 200.1511254 magnetization -0.0005428
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.249922 electrons x Angstroem
Tr[quadrupol] -14396.270057
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001827 eV
added-field ion interaction 20.189352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94179E-03 rms(broyden)= 0.94144E-03
rms(prec ) = 0.10721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3383
15.2131 10.4054 3.1096 2.3792 2.3792 2.0738 2.0738 1.4254 1.4254 1.3085
0.9295 0.9295 0.8799 0.8799 0.6491 0.6491 0.6647 0.6647 0.5392 0.5392
0.4904 0.0863 0.4384 0.3821 0.3482 0.3555 0.1737 0.1680 0.1659 0.1903
0.3124 0.3124 0.2263 0.3011 0.2338 0.2438 0.2501 0.2575 0.2771 0.2669
0.2705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.83970689
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399804.65377655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10246899
PAW double counting = 61767.95567198 -60147.55226658
entropy T*S EENTRO = 0.00249956
eigenvalues EBANDS = -2646.09461333
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29462249 eV
energy without entropy = -417.29712205 energy(sigma->0) = -417.29545568
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6507
total energy-change (2. order) :-0.5340425E-03 (-0.1067202E-05)
number of electron 674.0000015 magnetization -0.0002982
augmentation part 200.1514554 magnetization 0.0001177
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.248188 electrons x Angstroem
Tr[quadrupol] -14396.289925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001802 eV
added-field ion interaction 20.049291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66329E-03 rms(broyden)= 0.66281E-03
rms(prec ) = 0.74527E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
15.1850 10.6094 3.3765 2.5466 2.5466 2.0843 2.0843 1.4229 1.4229 1.3954
0.9304 0.9304 0.9335 0.9335 0.6988 0.6988 0.7299 0.6083 0.6083 0.5142
0.5142 0.4902 0.0853 0.4002 0.3807 0.1737 0.1660 0.1679 0.3557 0.3384
0.1903 0.2143 0.3151 0.2987 0.2350 0.2784 0.2438 0.2475 0.2583 0.2563
0.2731 0.2708
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.69967108
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399805.00369848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10228082
PAW double counting = 61767.85233370 -60147.44899597
entropy T*S EENTRO = 0.00251494
eigenvalues EBANDS = -2645.60494918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29515654 eV
energy without entropy = -417.29767147 energy(sigma->0) = -417.29599485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5466
total energy-change (2. order) :-0.2829894E-03 (-0.6972635E-06)
number of electron 674.0000015 magnetization 0.0033352
augmentation part 200.1514896 magnetization 0.0033775
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.246751 electrons x Angstroem
Tr[quadrupol] -14396.309367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001781 eV
added-field ion interaction 19.933199 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48231E-03 rms(broyden)= 0.48170E-03
rms(prec ) = 0.54787E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3325
15.0941 10.7492 3.3759 2.7717 2.4697 2.0595 2.0595 1.4578 1.4578 1.3871
1.0072 1.0072 0.9086 0.9086 0.8517 0.7040 0.7040 0.6113 0.6113 0.5413
0.5413 0.0854 0.4854 0.4292 0.1736 0.1660 0.1680 0.1902 0.3734 0.3610
0.3573 0.3377 0.2145 0.3168 0.2991 0.2349 0.2783 0.2728 0.2717 0.2575
0.2536 0.2442 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.58359928
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399805.38153659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10256756
PAW double counting = 61767.88517028 -60147.48235874
entropy T*S EENTRO = 0.00250480
eigenvalues EBANDS = -2645.11107268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29543953 eV
energy without entropy = -417.29794433 energy(sigma->0) = -417.29627446
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3978
total energy-change (2. order) :-0.9708799E-04 (-0.2018404E-06)
number of electron 674.0000015 magnetization 0.0024599
augmentation part 200.1513872 magnetization 0.0017401
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.246714 electrons x Angstroem
Tr[quadrupol] -14396.309231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001781 eV
added-field ion interaction 19.930165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48829E-03 rms(broyden)= 0.48770E-03
rms(prec ) = 0.64617E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3338
15.2206 10.7353 3.7244 2.6298 2.6298 2.0995 2.0995 1.4492 1.4492 1.4449
1.1868 0.9215 0.9215 0.9251 0.9251 0.7264 0.7264 0.7222 0.5983 0.5983
0.0814 0.5202 0.4823 0.4823 0.4279 0.3670 0.3629 0.1735 0.1660 0.1679
0.1903 0.3468 0.2146 0.3154 0.3035 0.2985 0.2326 0.2754 0.2729 0.2721
0.2565 0.2521 0.2435 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.58056647
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399805.39395420
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10253299
PAW double counting = 61767.97087580 -60147.56839929
entropy T*S EENTRO = 0.00250439
eigenvalues EBANDS = -2645.09534933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29553661 eV
energy without entropy = -417.29804100 energy(sigma->0) = -417.29637141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4037
total energy-change (2. order) :-0.1236625E-03 (-0.1771111E-06)
number of electron 674.0000015 magnetization 0.0017406
augmentation part 200.1513893 magnetization 0.0013407
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.245875 electrons x Angstroem
Tr[quadrupol] -14396.246410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001769 eV
added-field ion interaction 18.395233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23819E-03 rms(broyden)= 0.23697E-03
rms(prec ) = 0.26932E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1923
11.6589 6.7539 3.6623 2.4037 2.4037 1.9719 1.7407 1.7407 0.8913 0.8913
1.1007 1.1007 0.8052 0.8052 0.8645 0.8645 0.6712 0.6712 0.6170 0.0823
0.5135 0.4996 0.4537 0.3914 0.3757 0.3487 0.1659 0.1679 0.1898 0.3151
0.3030 0.2265 0.2265 0.2815 0.2696 0.2696 0.2401 0.2561 0.2480 0.2480
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.04564653
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399805.62548060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10274476
PAW double counting = 61767.98057339 -60147.57864070
entropy T*S EENTRO = 0.00250073
eigenvalues EBANDS = -2643.32869094
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29566028 eV
energy without entropy = -417.29816100 energy(sigma->0) = -417.29649385
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3692
total energy-change (2. order) :-0.8404219E-04 (-0.1231611E-06)
number of electron 674.0000015 magnetization 0.0002900
augmentation part 200.1513839 magnetization 0.0000411
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.245493 electrons x Angstroem
Tr[quadrupol] -14396.212596
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001763 eV
added-field ion interaction 17.634211 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27189E-03 rms(broyden)= 0.27084E-03
rms(prec ) = 0.34804E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1969
11.6828 6.7350 4.0267 2.5595 2.5595 1.9157 1.9157 1.4891 1.4891 0.8910
0.8910 1.1172 0.8273 0.8273 0.8803 0.8803 0.6645 0.6645 0.6467 0.5447
0.0817 0.4753 0.4508 0.4111 0.3769 0.1659 0.1679 0.1897 0.3516 0.3365
0.2099 0.3104 0.3029 0.2824 0.2307 0.2709 0.2648 0.2407 0.2521 0.2455
0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.28463008
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399805.69196868
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10273835
PAW double counting = 61767.93503330 -60147.53312093
entropy T*S EENTRO = 0.00250751
eigenvalues EBANDS = -2642.50125050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29574432 eV
energy without entropy = -417.29825182 energy(sigma->0) = -417.29658015
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4046
total energy-change (2. order) :-0.4552877E-04 (-0.1390099E-06)
number of electron 674.0000015 magnetization 0.0010633
augmentation part 200.1513838 magnetization 0.0010678
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.245020 electrons x Angstroem
Tr[quadrupol] -14396.218306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001756 eV
added-field ion interaction 17.600240 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22257E-03 rms(broyden)= 0.22130E-03
rms(prec ) = 0.31731E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1916
11.6801 6.8244 4.0823 2.6005 2.6005 1.9376 1.9376 1.5424 1.5424 0.9056
0.9056 1.0900 0.8176 0.8176 0.8773 0.8773 0.7481 0.7481 0.6419 0.0809
0.5465 0.4976 0.4976 0.4756 0.3973 0.3746 0.3506 0.1658 0.1680 0.1810
0.1903 0.3184 0.3054 0.2905 0.2306 0.2824 0.2711 0.2637 0.2401 0.2508
0.2459 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.25066527
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399805.79882431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10281711
PAW double counting = 61767.89773886 -60147.49594661
entropy T*S EENTRO = 0.00250370
eigenvalues EBANDS = -2642.36043042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29578985 eV
energy without entropy = -417.29829355 energy(sigma->0) = -417.29662441
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2786
total energy-change (2. order) :-0.9725452E-05 (-0.3185263E-07)
number of electron 674.0000015 magnetization 0.0010633
augmentation part 200.1513838 magnetization 0.0010678
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.244836 electrons x Angstroem
Tr[quadrupol] -14396.220759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001754 eV
added-field ion interaction 17.587026 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.23745378
Ewald energy TEWEN = 349982.15505324
-Hartree energ DENC = -399805.84352286
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10288523
PAW double counting = 61767.88285162 -60147.48099911
entropy T*S EENTRO = 0.00250480
eigenvalues EBANDS = -2642.30265958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.29579957 eV
energy without entropy = -417.29830437 energy(sigma->0) = -417.29663450
--------------------------------------------------------------------------------------------------------
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 -74.0331 2 -74.0318 3 -74.0339 4 -74.0304 5 -74.0273
6 -74.0125 7 -74.0306 8 -74.0273 9 -74.0139 10 -74.0281
11 -74.0309 12 -74.0294 13 -74.0134 14 -74.0274 15 -74.0274
16 -74.0119 17 -74.5402 18 -74.5327 19 -74.5407 20 -74.5245
21 -74.5385 22 -74.5251 23 -74.5341 24 -74.5045 25 -74.5391
26 -74.5415 27 -74.5265 28 -74.5111 29 -74.5539 30 -74.5491
31 -74.5071 32 -74.5498 33 -74.5068 34 -74.5000 35 -74.5210
36 -74.5112 37 -74.5086 38 -74.5139 39 -74.5148 40 -74.5083
41 -74.5086 42 -74.5169 43 -74.5145 44 -74.5139 45 -74.5121
46 -74.5180 47 -74.5140 48 -74.5063 49 -74.0463 50 -73.9819
51 -74.3176 52 -73.9897 53 -73.9837 54 -74.0038 55 -73.9783
56 -74.0194 57 -73.9831 58 -73.9836 59 -73.9999 60 -74.0137
61 -74.0126 62 -73.9976 63 -74.0199 64 -74.0123 65 -41.5492
66 -41.3786 67 -40.1674 68 -40.8209 69 -78.2102 70 -77.3560
71 -75.7168 72 -75.8844 73 -94.2457
E-fermi : -0.3439 XC(G=0): -5.1691 alpha+bet : -5.3577
Fermi energy: -0.3438847171
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.0282 1.00000
2 -22.2056 1.00000
3 -21.7159 1.00000
4 -20.0130 1.00000
5 -10.5909 1.00000
6 -10.2883 1.00000
7 -9.9723 1.00000
8 -9.7614 1.00000
9 -8.6148 1.00000
10 -8.1422 1.00000
11 -8.1373 1.00000
12 -8.1365 1.00000
13 -8.1329 1.00000
14 -8.1261 1.00000
15 -8.1252 1.00000
16 -7.7462 1.00000
17 -7.4852 1.00000
18 -7.4379 1.00000
19 -7.2257 1.00000
20 -7.2021 1.00000
21 -7.1981 1.00000
22 -7.1329 1.00000
23 -7.0590 1.00000
24 -7.0556 1.00000
25 -7.0546 1.00000
26 -7.0449 1.00000
27 -7.0433 1.00000
28 -7.0422 1.00000
29 -7.0400 1.00000
30 -7.0389 1.00000
31 -6.8556 1.00000
32 -6.5969 1.00000
33 -6.5940 1.00000
34 -6.5851 1.00000
35 -6.3010 1.00000
36 -6.2955 1.00000
37 -6.2949 1.00000
38 -6.2917 1.00000
39 -6.2909 1.00000
40 -6.2895 1.00000
41 -6.2884 1.00000
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50 -6.1945 1.00000
51 -6.1900 1.00000
52 -6.1866 1.00000
53 -6.1509 1.00000
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55 -6.1342 1.00000
56 -6.1301 1.00000
57 -6.1263 1.00000
58 -6.1228 1.00000
59 -6.0272 1.00000
60 -5.9515 1.00000
61 -5.9327 1.00000
62 -5.9284 1.00000
63 -5.9273 1.00000
64 -5.9222 1.00000
65 -5.9152 1.00000
66 -5.8821 1.00000
67 -5.8135 1.00000
68 -5.8074 1.00000
69 -5.8041 1.00000
70 -5.8032 1.00000
71 -5.8007 1.00000
72 -5.7986 1.00000
73 -5.7101 1.00000
74 -5.4620 1.00000
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76 -5.4536 1.00000
77 -5.4522 1.00000
78 -5.4510 1.00000
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83 -5.3074 1.00000
84 -5.3010 1.00000
85 -5.2975 1.00000
86 -5.2974 1.00000
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92 -5.2536 1.00000
93 -5.2493 1.00000
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100 -4.8400 1.00000
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105 -4.7889 1.00000
106 -4.7863 1.00000
107 -4.7857 1.00000
108 -4.7838 1.00000
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115 -4.6447 1.00000
116 -4.6406 1.00000
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120 -4.3707 1.00000
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122 -4.3567 1.00000
123 -4.3532 1.00000
124 -4.3489 1.00000
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127 -4.3418 1.00000
128 -4.3111 1.00000
129 -4.2572 1.00000
130 -4.2537 1.00000
131 -4.2427 1.00000
132 -4.2220 1.00000
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134 -4.1964 1.00000
135 -4.1912 1.00000
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138 -4.1800 1.00000
139 -4.1264 1.00000
140 -4.0469 1.00000
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142 -4.0361 1.00000
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187 -3.3541 1.00000
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202 -3.1599 1.00000
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206 -3.1108 1.00000
207 -3.0729 1.00000
208 -3.0688 1.00000
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210 -3.0450 1.00000
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212 -3.0373 1.00000
213 -3.0211 1.00000
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215 -2.9587 1.00000
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221 -2.6566 1.00000
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225 -2.5793 1.00000
226 -2.5769 1.00000
227 -2.5758 1.00000
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229 -2.5516 1.00000
230 -2.5480 1.00000
231 -2.5433 1.00000
232 -2.4897 1.00000
233 -2.4750 1.00000
234 -2.4654 1.00000
235 -2.4418 1.00000
236 -2.3972 1.00000
237 -2.3930 1.00000
238 -2.3867 1.00000
239 -2.3854 1.00000
240 -2.3825 1.00000
241 -2.3731 1.00000
242 -2.3032 1.00000
243 -2.2883 1.00000
244 -2.2837 1.00000
245 -2.2794 1.00000
246 -2.2769 1.00000
247 -2.1841 1.00000
248 -2.0203 1.00000
249 -2.0126 1.00000
250 -2.0097 1.00000
251 -1.9911 1.00000
252 -1.9902 1.00000
253 -1.9887 1.00000
254 -1.9455 1.00000
255 -1.9300 1.00000
256 -1.9248 1.00000
257 -1.9132 1.00000
258 -1.9006 1.00000
259 -1.8967 1.00000
260 -1.8951 1.00000
261 -1.8938 1.00000
262 -1.8668 1.00000
263 -1.8649 1.00000
264 -1.8631 1.00000
265 -1.8610 1.00000
266 -1.8592 1.00000
267 -1.8545 1.00000
268 -1.7674 1.00000
269 -1.7162 1.00000
270 -1.7076 1.00000
271 -1.7062 1.00000
272 -1.6924 1.00000
273 -1.6758 1.00000
274 -1.6739 1.00000
275 -1.6340 1.00000
276 -1.6232 1.00000
277 -1.6181 1.00000
278 -1.6146 1.00000
279 -1.5969 1.00000
280 -1.5784 1.00000
281 -1.5711 1.00000
282 -1.5642 1.00000
283 -1.5605 1.00000
284 -1.5573 1.00000
285 -1.5558 1.00000
286 -1.5494 1.00000
287 -1.5211 1.00000
288 -1.4247 1.00000
289 -1.4243 1.00000
290 -1.4109 1.00000
291 -1.4086 1.00000
292 -1.4048 1.00000
293 -1.4031 1.00000
294 -1.3792 1.00000
295 -1.3100 1.00000
296 -1.3058 1.00000
297 -1.2936 1.00000
298 -1.1160 1.00000
299 -1.1106 1.00000
300 -1.0861 1.00000
301 -0.9164 1.00000
302 -0.9076 1.00000
303 -0.8867 1.00000
304 -0.8808 1.00000
305 -0.8782 1.00000
306 -0.8746 1.00000
307 -0.8312 1.00000
308 -0.8289 1.00000
309 -0.7982 1.00000
310 -0.6907 1.00000
311 -0.6843 1.00000
312 -0.6803 1.00000
313 -0.6751 1.00000
314 -0.6722 1.00000
315 -0.6074 1.00000
316 -0.5785 1.00000
317 -0.5690 1.00000
318 -0.5069 1.00002
319 -0.4827 1.00031
320 -0.4807 1.00038
321 -0.4733 1.00078
322 -0.3760 0.93779
323 -0.3657 0.83272
324 -0.3213 0.15736
325 -0.3183 0.12350
326 -0.3045 0.01321
327 -0.3032 0.00642
328 -0.3018 0.00006
329 -0.2993 -0.00993
330 -0.2991 -0.01073
331 -0.2956 -0.02114
332 -0.2931 -0.02664
333 -0.2925 -0.02781
334 -0.2911 -0.02995
335 -0.2728 -0.03097
336 -0.2575 -0.01733
337 -0.2546 -0.01500
338 -0.2519 -0.01299
339 -0.1022 -0.00000
340 -0.0982 -0.00000
341 -0.0854 -0.00000
342 -0.0776 -0.00000
343 -0.0758 -0.00000
344 -0.0732 -0.00000
345 -0.0693 -0.00000
346 -0.0691 -0.00000
347 -0.0515 -0.00000
348 -0.0501 -0.00000
349 -0.0457 -0.00000
350 -0.0421 -0.00000
351 -0.0395 -0.00000
352 -0.0370 -0.00000
353 0.0968 -0.00000
354 0.2196 -0.00000
355 0.2220 -0.00000
356 0.2267 -0.00000
357 0.2472 -0.00000
358 0.2487 -0.00000
359 0.2589 -0.00000
360 0.3585 -0.00000
361 0.5928 -0.00000
362 0.5970 -0.00000
363 0.6494 -0.00000
364 1.7072 0.00000
365 1.7086 0.00000
366 1.7103 0.00000
367 1.7127 0.00000
368 1.7139 0.00000
369 1.7144 0.00000
370 1.8668 0.00000
371 1.9954 0.00000
372 2.0208 0.00000
373 2.0326 0.00000
374 2.0456 0.00000
375 2.0488 0.00000
376 2.0575 0.00000
377 2.0624 0.00000
378 2.1222 0.00000
379 2.2182 0.00000
380 2.2291 0.00000
381 2.2352 0.00000
382 2.2454 0.00000
383 2.2521 0.00000
384 2.2618 0.00000
385 2.3022 0.00000
386 2.3812 0.00000
387 2.3903 0.00000
388 2.4244 0.00000
389 2.7254 0.00000
390 2.7319 0.00000
391 2.7376 0.00000
392 3.3339 0.00000
393 3.3577 0.00000
394 3.3623 0.00000
395 3.3699 0.00000
396 3.3845 0.00000
397 3.4704 0.00000
398 4.0621 0.00000
399 4.1648 0.00000
400 4.2429 0.00000
401 4.3428 0.00000
402 4.3675 0.00000
403 4.4341 0.00000
404 4.6395 0.00000
405 5.0532 0.00000
406 5.1663 0.00000
407 5.1855 0.00000
408 5.2005 0.00000
409 5.2192 0.00000
410 5.2413 0.00000
411 5.2477 0.00000
412 5.3187 0.00000
413 5.4236 0.00000
414 5.5817 0.00000
415 5.6166 0.00000
416 5.6834 0.00000
417 5.7193 0.00000
418 5.7488 0.00000
419 5.7746 0.00000
420 5.9006 0.00000
421 5.9169 0.00000
422 6.0072 0.00000
423 6.0725 0.00000
424 6.1875 0.00000
425 6.2327 0.00000
426 6.2796 0.00000
427 6.2984 0.00000
428 6.3455 0.00000
429 6.3650 0.00000
430 6.4925 0.00000
431 6.6909 0.00000
432 6.7857 0.00000
433 6.7998 0.00000
434 6.8463 0.00000
435 6.8768 0.00000
436 6.9245 0.00000
437 7.0017 0.00000
438 7.0276 0.00000
439 7.0394 0.00000
440 7.0583 0.00000
441 7.1360 0.00000
442 7.2146 0.00000
443 7.2354 0.00000
444 7.3446 0.00000
445 7.3737 0.00000
446 7.4422 0.00000
447 7.4773 0.00000
448 10.6400 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.0280 1.00000
2 -22.2055 1.00000
3 -21.7157 1.00000
4 -20.0129 1.00000
5 -10.5907 1.00000
6 -10.2882 1.00000
7 -9.7631 1.00000
8 -9.7269 1.00000
9 -9.0491 1.00000
10 -8.4414 1.00000
11 -8.4382 1.00000
12 -8.3753 1.00000
13 -7.7870 1.00000
14 -7.6946 1.00000
15 -7.5497 1.00000
16 -7.5473 1.00000
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25 -6.9773 1.00000
26 -6.9379 1.00000
27 -6.8723 1.00000
28 -6.8684 1.00000
29 -6.8270 1.00000
30 -6.8083 1.00000
31 -6.7994 1.00000
32 -6.7047 1.00000
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35 -6.5914 1.00000
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38 -6.4821 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67606
E6 (eV) : -19.9060
E8 (eV) : -17.7701
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385578.51752384817.10495************ -190.48041 342.68355 160.90015
Hartree395717.61408395123.01526************ -73.62731 228.49612 185.85239
E(xc) -2991.23560 -2991.97054 -3010.61107 -0.49644 0.44814 -0.18149
Local ************************799273.34319 237.43282 -564.08973 -356.67639
n-local 311.55670 310.70236 249.69730 -0.25956 0.48969 -0.76241
augment 3336.03004 3337.31340 3448.83680 1.37713 -0.89730 0.65719
Kinetic 9856.24658 9862.15137 10167.91486 27.05636 -7.88588 11.68228
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64650 -39.58170 -26.57323 -0.00022 -0.01898 -0.03417
-------------------------------------------------------------------------------------
Total -65.37126 -64.90810 7.88402 1.00238 -0.77439 1.43756
in kB -33.86604 -33.62610 4.08437 0.51929 -0.40118 0.74474
external pressure = -21.14 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.995E+00 -.127E+02 -.774E+03 -.106E+01 0.127E+02 0.774E+03 0.622E-01 -.129E-01 0.559E+00 0.352E-03 -.125E-02 -.129E-01
-.396E+01 0.398E+01 -.792E+03 0.394E+01 -.399E+01 0.792E+03 0.142E-01 0.918E-02 0.392E+00 -.123E-02 0.155E-03 -.135E-01
-.385E+02 0.204E+02 -.243E+04 0.390E+02 -.205E+02 0.243E+04 -.513E+00 0.524E-01 0.760E+00 -.960E-04 0.526E-03 -.601E-02
0.439E+01 0.776E+02 -.256E+04 -.420E+01 -.780E+02 0.256E+04 -.208E+00 0.360E+00 0.969E+00 -.980E-04 0.350E-03 -.520E-02
0.587E+02 0.186E+02 -.244E+04 -.588E+02 -.187E+02 0.244E+04 0.111E+00 0.102E+00 0.199E+01 0.782E-03 -.308E-04 -.452E-02
-.314E+02 0.520E+02 -.260E+04 0.314E+02 -.520E+02 0.260E+04 -.167E-02 0.189E-01 0.693E+00 -.840E-03 0.728E-03 -.531E-02
0.106E+02 -.813E+02 -.253E+04 -.104E+02 0.817E+02 0.253E+04 -.197E+00 -.406E+00 0.804E+00 0.863E-03 -.691E-03 -.548E-02
0.484E+01 -.211E+02 -.263E+04 -.485E+01 0.211E+02 0.263E+04 0.163E-01 0.145E-01 0.926E+00 0.877E-04 -.553E-03 -.495E-02
0.420E+02 -.470E+02 -.259E+04 -.422E+02 0.472E+02 0.259E+04 0.146E+00 -.250E+00 0.730E+00 0.172E-03 -.329E-03 -.497E-02
0.146E+01 0.118E+02 -.263E+04 -.146E+01 -.118E+02 0.263E+04 -.716E-02 0.239E-01 0.939E+00 -.739E-03 0.104E-03 -.501E-02
0.321E+02 0.404E+02 -.260E+04 -.323E+02 -.407E+02 0.260E+04 0.207E+00 0.382E+00 0.120E+01 0.938E-03 -.183E-03 -.440E-02
0.354E+02 0.665E+01 -.260E+04 -.358E+02 -.663E+01 0.259E+04 0.393E+00 -.211E-01 0.105E+01 0.145E-03 0.422E-03 -.465E-02
-.613E+01 0.163E+02 -.263E+04 0.612E+01 -.163E+02 0.263E+04 0.322E-02 -.491E-02 0.974E+00 -.419E-05 0.227E-03 -.453E-02
-.520E+02 0.980E+01 -.258E+04 0.520E+02 -.979E+01 0.258E+04 -.553E-01 -.638E-02 0.829E+00 -.870E-03 0.967E-03 -.543E-02
-.542E+01 0.272E+01 -.263E+04 0.542E+01 -.279E+01 0.263E+04 -.298E-02 0.704E-01 0.982E+00 -.241E-03 -.440E-03 -.489E-02
-.434E+02 -.551E+02 -.257E+04 0.434E+02 0.551E+02 0.257E+04 -.163E-02 0.280E-01 0.571E+00 -.106E-03 -.118E-03 -.568E-02
-.814E+00 -.310E+02 -.262E+04 0.840E+00 0.310E+02 0.262E+04 -.244E-01 0.289E-01 0.952E+00 0.889E-03 -.113E-02 -.479E-02
-.105E+02 -.203E+02 -.262E+04 0.105E+02 0.203E+02 0.262E+04 0.378E-01 -.206E-02 0.977E+00 -.938E-03 0.150E-03 -.509E-02
-.443E+02 0.921E+02 -.270E+03 0.481E+02 -.994E+02 0.269E+03 -.364E+01 0.722E+01 0.157E+01 -.185E-04 -.734E-04 0.260E-03
-.456E+02 -.655E+02 -.245E+03 0.496E+02 0.716E+02 0.240E+03 -.365E+01 -.571E+01 0.470E+01 -.292E-05 0.187E-04 0.163E-03
-.362E+02 0.471E+00 -.315E+03 0.432E+02 0.469E-02 0.317E+03 -.705E+01 -.437E+00 -.203E+01 -.278E-04 -.396E-04 0.237E-03
0.567E+02 -.764E+02 -.326E+03 -.606E+02 0.835E+02 0.328E+03 0.390E+01 -.707E+01 -.169E+01 -.492E-04 0.530E-07 0.304E-03
0.658E+01 0.295E+02 -.167E+04 -.358E+02 -.230E+02 0.170E+04 0.285E+02 -.677E+01 -.253E+02 -.231E-03 -.205E-03 0.140E-02
0.140E+03 0.640E+02 -.186E+04 -.156E+03 -.101E+03 0.186E+04 0.164E+02 0.372E+02 0.604E+01 -.211E-03 -.304E-03 0.163E-02
-.317E+03 0.325E+02 -.145E+04 0.364E+03 -.351E+02 0.144E+04 -.473E+02 0.306E+01 0.582E+01 0.398E-03 -.265E-03 0.260E-02
0.128E+03 -.229E+03 -.142E+04 -.148E+03 0.265E+03 0.144E+04 0.204E+02 -.375E+02 -.210E+02 -.345E-03 0.298E-03 0.289E-02
0.968E+02 0.150E+03 -.146E+04 -.102E+03 -.159E+03 0.146E+04 0.597E+01 0.980E+01 -.131E+01 -.736E-04 -.335E-03 0.257E-02
-----------------------------------------------------------------------------------------------
-.134E+02 0.115E+00 0.341E+02 -.398E-12 0.313E-12 -.118E-10 0.134E+02 -.114E+00 -.336E+02 -.617E-03 -.922E-03 -.521E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08773 6.40142 29.04910 -0.008016 0.007715 -0.185978
9.70185 8.80183 29.04912 -0.001463 -0.004449 -0.188196
8.31600 6.40138 29.04925 0.005395 0.007672 -0.184295
6.93017 8.80175 29.04906 -0.002809 0.004501 -0.217560
12.47329 4.00092 29.04856 -0.009269 -0.003592 -0.175029
11.08722 1.60031 29.04867 -0.019875 -0.004616 -0.217111
9.70181 4.00108 29.04895 -0.002308 -0.002621 -0.214927
2.77235 1.60043 29.04864 -0.009868 0.001222 -0.178631
15.24535 8.80220 29.04892 -0.003189 0.021080 -0.210073
13.85945 6.40179 29.04875 -0.005084 0.014149 -0.176256
12.47359 8.80181 29.04886 0.000434 0.005118 -0.212169
5.54434 6.40166 29.04904 0.000541 0.012688 -0.175830
8.31636 1.60044 29.04880 0.015441 -0.005821 -0.216325
6.93043 4.00097 29.04899 0.008913 -0.000575 -0.176625
5.54459 1.60047 29.04873 0.007245 -0.004917 -0.176661
4.15850 4.00106 29.04839 -0.003776 0.002330 -0.197398
12.47330 7.20115 2.26681 -0.003208 -0.025607 0.137104
11.08777 4.80143 2.26674 0.015984 0.004248 0.129636
9.70178 7.20137 2.26740 0.003038 -0.008873 0.184525
2.77333 4.80033 2.26827 0.042811 -0.041226 0.250351
5.54391 0.00027 2.26669 -0.016837 -0.006199 0.132202
4.15798 2.40172 2.26793 -0.019813 0.040139 0.231153
2.77274 0.00029 2.26663 0.018460 0.001670 0.119959
1.38776 2.40132 2.26737 0.085141 0.040117 0.192284
8.31602 4.80155 2.26681 0.006296 0.009957 0.120771
6.93039 7.20137 2.26678 0.012056 -0.003335 0.127671
5.54311 4.80050 2.26810 -0.048342 -0.031392 0.208592
4.15830 7.20025 2.26735 -0.001799 -0.075877 0.158616
9.70198 2.40003 2.26668 0.022392 -0.024640 0.128287
8.31634 0.00061 2.26682 0.013572 0.008023 0.129023
6.92914 2.40110 2.26719 -0.062021 0.021893 0.151830
0.00039 0.00056 2.26679 0.003063 0.012405 0.115537
5.53451 3.19844 4.53377 0.007930 0.002567 0.045189
4.16047 5.58832 4.53975 0.003034 0.003116 0.052333
2.78559 3.20215 4.54722 -0.002036 -0.001051 0.048641
12.47428 5.59700 4.52155 0.001419 -0.003393 0.062598
6.93625 0.79655 4.51535 -0.001131 0.006072 0.059768
11.09203 7.99628 4.51958 0.006579 0.007209 0.051508
4.15978 0.79135 4.51901 0.001152 0.008017 0.063639
13.86464 7.99723 4.51464 0.001859 0.000362 0.059200
9.70342 5.59355 4.52311 0.000792 -0.009930 0.050063
8.32256 3.18943 4.50950 -0.008275 0.001472 0.063445
6.93453 5.60018 4.51604 -0.003702 -0.009439 0.063895
11.09266 3.19331 4.51497 -0.002256 -0.001411 0.062768
8.31657 7.99607 4.52109 -0.009141 0.006370 0.051665
1.38650 0.79753 4.51451 -0.000726 0.003078 0.057222
5.54273 8.00006 4.51261 -0.002713 -0.001926 0.060151
9.70435 0.79472 4.52607 0.001559 0.004591 0.049874
6.95842 3.98643 6.78343 -0.010260 0.007676 -0.004372
5.55752 1.56506 6.81249 -0.007595 0.018522 -0.004186
4.16088 3.98136 6.88255 0.010774 -0.005564 -0.133373
8.32388 1.58490 6.83304 -0.000443 0.005610 -0.014798
5.56006 6.40870 6.81133 -0.006819 -0.024338 0.003141
15.24915 8.79113 6.82641 0.003569 0.006815 -0.025027
13.85202 6.40487 6.81936 0.008727 -0.014552 -0.014040
12.47960 8.78772 6.82348 -0.003625 0.000234 -0.026343
2.76694 1.56627 6.81477 0.010238 0.017878 -0.006046
12.45547 3.99093 6.81907 0.018749 -0.002103 -0.015025
11.09008 1.58748 6.82573 -0.007090 -0.003794 -0.018855
9.70935 3.98805 6.82812 -0.008293 0.003317 -0.021582
9.70611 8.78245 6.82466 -0.005052 0.001219 -0.025783
8.32421 6.39110 6.83677 -0.006969 -0.007940 -0.002794
6.93363 8.78829 6.82295 0.002353 -0.002691 -0.027921
11.08781 6.39093 6.82724 -0.001369 -0.001784 -0.026235
7.21254 3.37966 9.61890 0.174551 -0.094119 -0.087379
7.21133 4.89215 9.24843 0.367990 0.411625 -0.576519
5.17664 4.13718 9.39336 -0.020566 0.040050 -0.074466
3.78200 4.89759 9.32187 -0.006208 -0.026174 0.041227
6.76688 4.23087 9.81403 -0.718070 -0.261844 -1.419476
4.21966 4.04641 9.11726 -0.361145 -0.008768 0.022940
8.48863 4.47226 11.72600 -0.943407 0.409671 0.323479
6.43120 5.73556 12.53238 0.678424 -0.704297 -1.008995
7.02553 4.52936 11.91767 0.794086 0.248459 2.825994
-----------------------------------------------------------------------------------
total drift: 0.000243 0.000406 -0.002221
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9718586626 eV
energy without entropy= -454.9743634585 energy(sigma->0) = -454.97269359
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.217 7.203 7.797
2 0.376 0.217 7.203 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.204 7.797
6 0.376 0.216 7.206 7.798
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.206 7.798
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.797
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.206 7.798
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.216 7.204 7.798
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 7.842
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.199 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.277 7.199 7.843
24 0.366 0.275 7.202 7.844
25 0.367 0.277 7.199 7.843
26 0.367 0.277 7.199 7.843
27 0.366 0.276 7.199 7.840
28 0.366 0.276 7.202 7.844
29 0.368 0.277 7.197 7.842
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.842
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.193 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 7.836
39 0.366 0.273 7.198 7.837
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.366 0.274 7.199 7.839
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.837
47 0.366 0.274 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.379 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.794
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 7.793
61 0.376 0.215 7.201 7.792
62 0.376 0.216 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.149 0.615 0.352 2.115
66 1.154 0.641 0.355 2.150
67 1.144 0.722 0.339 2.205
68 1.166 0.621 0.348 2.136
69 0.148 0.645 0.000 0.793
70 0.147 0.640 0.000 0.787
71 0.155 0.622 0.000 0.777
72 0.155 0.619 0.000 0.775
73 0.528 0.683 0.104 1.315
--------------------------------------------------
tot 29.47 21.53 462.36 513.37
magnetization (x)
# of ion s p d tot
------------------------------------------
1 0.000 -0.000 0.000 0.000
2 0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 -0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 0.000 -0.000 0.000 0.000
11 0.000 -0.000 0.000 0.000
12 0.000 -0.000 0.000 0.000
13 0.000 -0.000 0.000 0.000
14 0.000 -0.000 0.000 0.000
15 0.000 -0.000 0.000 0.000
16 0.000 -0.000 0.000 0.000
17 0.000 -0.000 0.000 0.000
18 0.000 -0.000 0.000 0.000
19 -0.000 -0.000 0.000 0.000
20 0.000 -0.000 0.000 0.000
21 0.000 -0.000 0.000 0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 -0.000 -0.000 0.000 0.000
25 0.000 -0.000 0.000 0.000
26 0.000 -0.000 0.000 0.000
27 0.000 -0.000 0.000 0.000
28 -0.000 -0.000 0.000 0.000
29 -0.000 -0.000 0.000 0.000
30 -0.000 -0.000 0.000 0.000
31 -0.000 -0.000 0.000 0.000
32 -0.000 -0.000 0.000 0.000
33 -0.000 -0.000 0.000 0.000
34 -0.000 -0.000 0.000 0.000
35 -0.000 -0.000 0.000 0.000
36 0.000 -0.000 0.000 0.000
37 -0.000 -0.000 0.000 0.000
38 0.000 -0.000 0.000 0.000
39 0.000 -0.000 0.000 0.000
40 0.000 -0.000 0.000 0.000
41 -0.000 0.000 0.000 0.000
42 -0.000 -0.000 0.000 0.000
43 -0.000 -0.000 0.000 0.000
44 0.000 -0.000 0.000 0.000
45 0.000 -0.000 0.000 0.000
46 0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 -0.000 -0.000 0.000 0.000
50 -0.000 -0.000 0.000 0.000
51 -0.000 -0.000 0.000 0.000
52 -0.000 -0.000 0.000 0.000
53 -0.000 -0.000 0.000 0.000
54 -0.000 -0.000 0.000 0.000
55 -0.000 -0.000 0.000 0.000
56 -0.000 -0.000 0.000 0.000
57 0.000 -0.000 0.000 0.000
58 -0.000 -0.000 0.000 0.000
59 -0.000 -0.000 0.000 0.000
60 -0.000 -0.000 0.000 0.000
61 -0.000 -0.000 0.000 0.000
62 -0.000 -0.000 0.000 0.000
63 -0.000 -0.000 0.000 0.000
64 -0.000 -0.000 0.000 0.000
65 -0.000 -0.000 0.000 -0.000
66 -0.000 -0.000 0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 -0.000 0.000 0.000 0.000
69 0.000 0.000 0.000 0.000
70 0.000 0.000 0.000 0.000
71 0.000 0.000 0.000 0.000
72 0.000 0.000 0.000 0.000
73 -0.000 -0.000 -0.000 -0.000
--------------------------------------------------
tot 0.00 -0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 5997.794
User time (sec): 4710.743
System time (sec): 1287.051
Elapsed time (sec): 6002.179
Maximum memory used (kb): 218372.
Average memory used (kb): N/A
Minor page faults: 208625
Major page faults: 0
Voluntary context switches: 3635