iterations/neb3_max1_image03_iter20_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 2024.10.14 17:10:11
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 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.80
2 0.417 0.917 0.999- 1 2.77 3 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 14 2.77 12 2.77 7 2.77 25 2.79 26 2.79
19 2.80
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 6 2.77 3 2.77 32 2.80 23 2.80
26 2.80
5 0.917 0.417 0.999- 7 2.77 8 2.77 1 2.77 6 2.77 16 2.77 10 2.77 18 2.79 24 2.80
20 2.80
6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79
24 2.81
7 0.667 0.417 0.999- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.80 18 2.80
29 2.80
8 0.167 0.167 0.999- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.79 24 2.80
22 2.80
9 0.917 0.917 0.999- 6 2.77 13 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80
28 2.80
10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.81
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.80 30 2.80
17 2.80
12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79
27 2.80
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.80 29 2.80
31 2.80
14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 10 2.77 14 2.77 15 2.77 27 2.80 22 2.80
20 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.79 1 2.79 11 2.80
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.79 7 2.80
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 17 2.77 18 2.77 21 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.001 0.500 0.079- 36 2.75 22 2.76 27 2.76 24 2.76 34 2.76 28 2.77 35 2.77 18 2.77
17 2.78 16 2.80 5 2.80 10 2.81
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 2 2.79 15 2.79 11 2.80
22 0.250 0.250 0.079- 33 2.76 39 2.76 20 2.76 24 2.76 27 2.76 35 2.77 31 2.77 23 2.77
21 2.78 16 2.80 8 2.80 15 2.80
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.79 8 2.79 4 2.80
24 0.000 0.250 0.078- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 29 2.78 32 2.78
35 2.78 8 2.80 5 2.80 6 2.81
25 0.500 0.500 0.078- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78
27 2.78 3 2.79 14 2.79 7 2.80
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 2.78 3 2.79 12 2.79 4 2.80
27 0.250 0.500 0.079- 43 2.76 20 2.76 34 2.76 22 2.76 33 2.76 28 2.77 31 2.77 26 2.78
25 2.78 16 2.80 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 12 2.79 10 2.79 9 2.80
29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78
31 2.78 6 2.79 13 2.80 7 2.80
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 1.000 0.000 0.078- 46 2.76 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.79 9 2.80 4 2.80
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.76 27 2.76 31 2.77 39 2.77 49 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.156- 35 2.75 33 2.76 27 2.76 20 2.76 36 2.77 43 2.77 28 2.78 40 2.78
47 2.78 53 2.79 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.77 20 2.77 36 2.77 39 2.77 44 2.78 24 2.78
46 2.78 58 2.79 57 2.79 51 2.81
36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 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 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.75 25 2.76 48 2.76 37 2.76 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.75 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.333 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 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 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.80 62 2.82
46 0.083 0.083 0.156- 24 2.75 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.80
48 0.834 0.083 0.156- 32 2.76 30 2.76 42 2.76 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.62 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 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 2.78 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.82 34 2.83
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 36 2.79 51 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 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 46 2.79 50 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.77 58 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
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 2.80 44 2.81
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81
45 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.80
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.476 0.351 0.331- 69 0.99 66 1.59 67 2.20
66 0.397 0.512 0.317- 69 1.00 65 1.59 67 2.21 49 2.62
67 0.251 0.431 0.323- 70 1.01 68 1.59 69 1.59 65 2.20 66 2.21 51 2.71
68 0.086 0.511 0.321- 70 0.97 67 1.59 51 2.64
69 0.387 0.439 0.334- 65 0.99 66 1.00 67 1.59
70 0.168 0.421 0.314- 68 0.97 67 1.01
71 0.530 0.469 0.404-
72 0.285 0.596 0.430-
73 0.401 0.469 0.416-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666621190 0.666748000 0.999459170
0.416703410 0.916662000 0.999454330
0.416705840 0.666744770 0.999466710
0.166668860 0.916720670 0.999380950
0.916635230 0.416656860 0.999471220
0.916565750 0.166629790 0.999372020
0.666688280 0.416676720 0.999384610
0.166628170 0.166681700 0.999465280
0.916586090 0.916880750 0.999394880
0.916597880 0.666827580 0.999472180
0.666682440 0.916729410 0.999388890
0.166650280 0.666805480 0.999480370
0.666854390 0.166630230 0.999377570
0.416781860 0.416681620 0.999477090
0.416793140 0.166639620 0.999471610
0.166671770 0.416710390 0.999412900
0.750098240 0.749804300 0.078341340
0.750107480 0.500081500 0.078321640
0.500085150 0.749945110 0.078470850
0.000546570 0.499653070 0.078657140
0.499926760 0.999967550 0.078326570
0.249687420 0.250401630 0.078603080
0.250162960 0.000027340 0.078295260
0.000478180 0.250363810 0.078492040
0.500019760 0.500131920 0.078299970
0.250148290 0.749985520 0.078316270
0.249783370 0.499740440 0.078548960
0.000340590 0.749366520 0.078406030
0.750302520 0.249781240 0.078317090
0.750103400 0.000104140 0.078321280
0.499475190 0.250210760 0.078386700
0.999963370 0.000133610 0.078287580
0.332643500 0.333121780 0.156171870
0.084225810 0.582046800 0.156392370
0.084468550 0.333486670 0.156654640
0.833665590 0.582891710 0.155792740
0.584092310 0.082991890 0.155569410
0.584047020 0.832852230 0.155695580
0.333941910 0.082459200 0.155708760
0.834069230 0.832908380 0.155540970
0.583947960 0.582483910 0.155812390
0.584500770 0.332175780 0.155370140
0.333827460 0.583189860 0.155595450
0.834197490 0.332560530 0.155564960
0.333627410 0.832826450 0.155746210
0.083486990 0.083075770 0.155535580
0.083293090 0.833191010 0.155469650
0.833883380 0.082793690 0.155912980
0.419910770 0.415227510 0.233465810
0.419620860 0.163128280 0.234493570
0.167988660 0.414629560 0.236621980
0.668196860 0.165099040 0.235173830
0.167770310 0.667299550 0.234459640
0.917588170 0.915642030 0.234919200
0.915936040 0.666969250 0.234701960
0.667940490 0.915240000 0.234817440
0.167972490 0.163248290 0.234573040
0.915698240 0.415633110 0.234696970
0.917558200 0.165303290 0.234913680
0.667979150 0.415374960 0.234989460
0.418045280 0.914696070 0.234859530
0.417955090 0.665569290 0.235329720
0.167734210 0.915276840 0.234793720
0.667240420 0.665596710 0.234946790
0.476204230 0.351473420 0.330744880
0.396631990 0.512212130 0.317039630
0.250924720 0.431257090 0.323075720
0.085898090 0.510599130 0.320953690
0.386905200 0.439173570 0.334427640
0.168248710 0.421494880 0.313919600
0.530178170 0.468731310 0.404265790
0.284784900 0.596398460 0.429508600
0.401270630 0.468865890 0.416234190
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66662119 0.66674800 0.99945917
0.41670341 0.91666200 0.99945433
0.41670584 0.66674477 0.99946671
0.16666886 0.91672067 0.99938095
0.91663523 0.41665686 0.99947122
0.91656575 0.16662979 0.99937202
0.66668828 0.41667672 0.99938461
0.16662817 0.16668170 0.99946528
0.91658609 0.91688075 0.99939488
0.91659788 0.66682758 0.99947218
0.66668244 0.91672941 0.99938889
0.16665028 0.66680548 0.99948037
0.66685439 0.16663023 0.99937757
0.41678186 0.41668162 0.99947709
0.41679314 0.16663962 0.99947161
0.16667177 0.41671039 0.99941290
0.75009824 0.74980430 0.07834134
0.75010748 0.50008150 0.07832164
0.50008515 0.74994511 0.07847085
0.00054657 0.49965307 0.07865714
0.49992676 0.99996755 0.07832657
0.24968742 0.25040163 0.07860308
0.25016296 0.00002734 0.07829526
0.00047818 0.25036381 0.07849204
0.50001976 0.50013192 0.07829997
0.25014829 0.74998552 0.07831627
0.24978337 0.49974044 0.07854896
0.00034059 0.74936652 0.07840603
0.75030252 0.24978124 0.07831709
0.75010340 0.00010414 0.07832128
0.49947519 0.25021076 0.07838670
0.99996337 0.00013361 0.07828758
0.33264350 0.33312178 0.15617187
0.08422581 0.58204680 0.15639237
0.08446855 0.33348667 0.15665464
0.83366559 0.58289171 0.15579274
0.58409231 0.08299189 0.15556941
0.58404702 0.83285223 0.15569558
0.33394191 0.08245920 0.15570876
0.83406923 0.83290838 0.15554097
0.58394796 0.58248391 0.15581239
0.58450077 0.33217578 0.15537014
0.33382746 0.58318986 0.15559545
0.83419749 0.33256053 0.15556496
0.33362741 0.83282645 0.15574621
0.08348699 0.08307577 0.15553558
0.08329309 0.83319101 0.15546965
0.83388338 0.08279369 0.15591298
0.41991077 0.41522751 0.23346581
0.41962086 0.16312828 0.23449357
0.16798866 0.41462956 0.23662198
0.66819686 0.16509904 0.23517383
0.16777031 0.66729955 0.23445964
0.91758817 0.91564203 0.23491920
0.91593604 0.66696925 0.23470196
0.66794049 0.91524000 0.23481744
0.16797249 0.16324829 0.23457304
0.91569824 0.41563311 0.23469697
0.91755820 0.16530329 0.23491368
0.66797915 0.41537496 0.23498946
0.41804528 0.91469607 0.23485953
0.41795509 0.66556929 0.23532972
0.16773421 0.91527684 0.23479372
0.66724042 0.66559671 0.23494679
0.47620423 0.35147342 0.33074488
0.39663199 0.51221213 0.31703963
0.25092472 0.43125709 0.32307572
0.08589809 0.51059913 0.32095369
0.38690520 0.43917357 0.33442764
0.16824871 0.42149488 0.31391960
0.53017817 0.46873131 0.40426579
0.28478490 0.59639846 0.42950860
0.40127063 0.46886589 0.41623419
position of ions in cartesian coordinates (Angst):
11.08684667 6.40180563 29.03669760
9.70141900 8.80136416 29.03655698
8.31604227 6.40177461 29.03691665
6.92963618 8.80192748 29.03442512
12.47235959 4.00054628 29.03704768
11.08557671 1.59990210 29.03416568
9.70133285 4.00073696 29.03453145
2.77138153 1.60040052 29.03687511
15.24478091 8.80346449 29.03482982
13.85875437 6.40256972 29.03707557
12.47328519 8.80201139 29.03465579
5.54403783 6.40235752 29.03731351
8.31705428 1.59990633 29.03432692
6.93067253 4.00078401 29.03721821
5.54470226 1.59999649 29.03705901
4.15788646 4.00106025 29.03535334
12.47276682 7.19927377 2.27600473
11.08854340 4.80155105 2.27543240
9.70167726 7.20062576 2.27976731
2.77586158 4.79743746 2.28517948
11.08590811 9.60122548 2.27557563
4.15634837 2.40424053 2.28360891
2.77368328 0.00026251 2.27466600
1.39318080 2.40387740 2.28038293
8.31612536 4.80203516 2.27480283
6.93087630 7.20101376 2.27527639
5.53960938 4.79827635 2.28203659
4.15785192 7.19507041 2.27788413
9.70317882 2.39828383 2.27530021
8.31689867 0.00099990 2.27542194
6.92466232 2.40240788 2.27732255
11.08723454 0.00128286 2.27444287
5.53462915 3.19848111 4.53716920
4.16035047 5.58854392 4.54357526
2.78516105 3.20198462 4.55119483
12.47399807 5.59665635 4.52615456
6.93583442 0.79684971 4.51966628
11.09214559 7.99666154 4.52333183
4.15948901 0.79173506 4.52371474
13.86442810 7.99720067 4.51884003
9.70314306 5.59274084 4.52672544
8.32170141 3.18939806 4.51387701
6.93399549 5.59951905 4.52042281
11.09219681 3.19309225 4.51953700
8.31562551 7.99641402 4.52480275
1.38613829 0.79765508 4.51868344
5.54221486 7.99991435 4.51676802
9.70414432 0.79494668 4.52964782
6.95730165 3.98682232 6.78274444
5.55658797 1.56628222 6.81260334
4.16095171 3.98108108 6.87443878
8.32345003 1.58520455 6.83236653
5.55919434 6.40710135 6.81161759
15.24902408 8.79157088 6.82496892
13.85220196 6.40392997 6.81865757
12.47897659 8.78771077 6.82201254
2.76725293 1.56743450 6.81491214
12.45629617 3.99071670 6.81851260
11.08922652 1.58716566 6.82480855
9.70842835 3.98823807 6.82701014
9.70539814 8.78248821 6.82323536
8.32337636 6.39048820 6.83689551
6.93344381 8.78806449 6.82132342
11.08732989 6.39075147 6.82577047
7.22800400 3.37468506 9.60893586
7.23684154 4.91802374 9.21076532
5.17262939 4.14073093 9.38612828
3.78282428 4.90253646 9.32447820
6.72411598 4.21674130 9.71592892
4.20189241 4.04699871 9.12012093
8.47642093 4.50054104 11.74489548
6.46348675 5.72634191 12.47825995
7.04798196 4.50183321 12.09260635
--------------------------------------------------------------------------------------------------------
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 4761 (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) : 0.4217794E+04 (-0.2538269E+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 -0.000320 electrons x Angstroem
Tr[quadrupol] -14402.073585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211433
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -400022.07695505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85219267
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00190968
eigenvalues EBANDS = 2458.10573789
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4217.79399787 eV
energy without entropy = 4217.79208819 energy(sigma->0) = 4217.79336131
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4323385E+04 (-0.3926906E+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 -0.000320 electrons x Angstroem
Tr[quadrupol] -14402.073585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211433
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -400022.07695505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85219267
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00419641
eigenvalues EBANDS = -1865.27294560
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.59079170 eV
energy without entropy = -105.58659530 energy(sigma->0) = -105.58939290
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3214385E+03 (-0.3007526E+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 -0.000320 electrons x Angstroem
Tr[quadrupol] -14402.073585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211433
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -400022.07695505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85219267
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01440502
eigenvalues EBANDS = -2186.73008319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.02932787 eV
energy without entropy = -427.04373289 energy(sigma->0) = -427.03412954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10840
total energy-change (2. order) :-0.8519669E+01 (-0.8419972E+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 -0.000320 electrons x Angstroem
Tr[quadrupol] -14402.073585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211433
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -400022.07695505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85219267
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01522964
eigenvalues EBANDS = -2195.25057661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.54899666 eV
energy without entropy = -435.56422631 energy(sigma->0) = -435.55407321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11224
total energy-change (2. order) :-0.2856843E+00 (-0.2850413E+00)
number of electron 674.0000014 magnetization 69.8815696
augmentation part 188.3673306 magnetization 53.6055110
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000320 electrons x Angstroem
Tr[quadrupol] -14402.073585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10057E+02 rms(broyden)= 0.10057E+02
rms(prec ) = 0.10131E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211433
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -400022.07695505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.85219267
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01523373
eigenvalues EBANDS = -2195.53626501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.83468097 eV
energy without entropy = -435.84991470 energy(sigma->0) = -435.83975888
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9701
total energy-change (2. order) : 0.4837791E+02 (-0.1091841E+02)
number of electron 674.0000015 magnetization 66.9821928
augmentation part 199.4971384 magnetization 50.8450809
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.780729 electrons x Angstroem
Tr[quadrupol] -14387.489112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017832 eV
added-field ion interaction 11.809436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72182E+01 rms(broyden)= 0.72176E+01
rms(prec ) = 0.76780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9248
0.9248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.44378444
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399165.57031047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.00093847
PAW double counting = 52155.05422302 -50447.15670658
entropy T*S EENTRO = 0.02579063
eigenvalues EBANDS = -2930.66156622
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.45677205 eV
energy without entropy = -387.48256267 energy(sigma->0) = -387.46536892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11183
total energy-change (2. order) :-0.3721184E+03 (-0.4032192E+02)
number of electron 674.0000013 magnetization 65.3556021
augmentation part 182.5629576 magnetization 46.6416702
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -6.238527 electrons x Angstroem
Tr[quadrupol] -14409.420472
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.138604 eV
added-field ion interaction -131.591948 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14199E+02 rms(broyden)= 0.14199E+02
rms(prec ) = 0.18949E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6334
1.0986 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1220.92162950
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -400088.85768497
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.41187154
PAW double counting = 56289.27506800 -54615.79273672
entropy T*S EENTRO = 0.00813872
eigenvalues EBANDS = -2192.94849889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -759.57513817 eV
energy without entropy = -759.58327690 energy(sigma->0) = -759.57785108
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) : 0.2588432E+03 (-0.1167570E+02)
number of electron 674.0000015 magnetization 62.5831771
augmentation part 196.2384528 magnetization 49.9628584
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 2.576643 electrons x Angstroem
Tr[quadrupol] -14406.724474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.194230 eV
added-field ion interaction 69.725762 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91375E+01 rms(broyden)= 0.91372E+01
rms(prec ) = 0.10475E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6476
1.4373 0.3471 0.1584
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1423.18371293
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399778.81950191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.85441464
PAW double counting = 58313.84543919 -56665.35896986
entropy T*S EENTRO = 0.00299922
eigenvalues EBANDS = -2421.84707926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.73191040 eV
energy without entropy = -500.73490962 energy(sigma->0) = -500.73291014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) : 0.1001079E+03 (-0.6976287E+01)
number of electron 674.0000014 magnetization 60.3279962
augmentation part 201.4191926 magnetization 47.5758323
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.083767 electrons x Angstroem
Tr[quadrupol] -14384.936155
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000205 eV
added-field ion interaction 1.517000 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51087E+01 rms(broyden)= 0.51085E+01
rms(prec ) = 0.64823E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7130
1.7418 0.5833 0.4017 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.16897542
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399145.39284249
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.24712472
PAW double counting = 61045.43010874 -59426.28332401
entropy T*S EENTRO = 0.01327626
eigenvalues EBANDS = -2862.21438969
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.62399640 eV
energy without entropy = -400.63727266 energy(sigma->0) = -400.62842182
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) : 0.1373718E+01 (-0.4418244E+01)
number of electron 674.0000015 magnetization 58.7186905
augmentation part 200.2173980 magnetization 43.8231510
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -2.070920 electrons x Angstroem
Tr[quadrupol] -14404.674610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.125469 eV
added-field ion interaction -49.861687 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47840E+01 rms(broyden)= 0.47835E+01
rms(prec ) = 0.66926E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6870
1.9045 0.6730 0.3640 0.3640 0.1296
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1303.66502565
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399642.36328189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.96312212
PAW double counting = 61536.83779819 -59910.93280580
entropy T*S EENTRO = -0.02673477
eigenvalues EBANDS = -2318.80047644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.25027828 eV
energy without entropy = -399.22354351 energy(sigma->0) = -399.24136669
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10254
total energy-change (2. order) : 0.9817062E+01 (-0.2402167E+01)
number of electron 674.0000015 magnetization 56.9450596
augmentation part 199.5815433 magnetization 41.5294415
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.403269 electrons x Angstroem
Tr[quadrupol] -14416.058830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004758 eV
added-field ion interaction -13.319168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46105E+01 rms(broyden)= 0.46102E+01
rms(prec ) = 0.59550E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6786
2.1970 0.7475 0.3989 0.3989 0.1331 0.1962
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.32825530
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399893.09954758
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.49600616
PAW double counting = 62020.46205472 -60395.85351192
entropy T*S EENTRO = 0.00426365
eigenvalues EBANDS = -2096.17781086
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.43321586 eV
energy without entropy = -389.43747951 energy(sigma->0) = -389.43463708
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9958
total energy-change (2. order) : 0.1432109E+02 (-0.7910362E+00)
number of electron 674.0000015 magnetization 56.0326884
augmentation part 200.5556938 magnetization 40.4246306
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.332166 electrons x Angstroem
Tr[quadrupol] -14406.927080
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003228 eV
added-field ion interaction 12.952888 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27449E+01 rms(broyden)= 0.27440E+01
rms(prec ) = 0.34116E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6359
2.0720 0.6585 0.6585 0.3480 0.3480 0.1316 0.2349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.60184062
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399688.73944111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62860783
PAW double counting = 62792.94609703 -61177.67094643
entropy T*S EENTRO = -0.00500810
eigenvalues EBANDS = -2301.28034695
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.11212245 eV
energy without entropy = -375.10711436 energy(sigma->0) = -375.11045309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10137
total energy-change (2. order) :-0.7947346E-01 (-0.2907004E+00)
number of electron 674.0000015 magnetization 55.4070938
augmentation part 200.8736704 magnetization 39.3884907
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.485064 electrons x Angstroem
Tr[quadrupol] -14403.085249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006883 eV
added-field ion interaction 13.126171 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23257E+01 rms(broyden)= 0.23256E+01
rms(prec ) = 0.29782E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5887
2.0767 0.5462 0.5462 0.3915 0.3915 0.4198 0.1321 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.77146827
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399601.37622229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.89730855
PAW double counting = 62472.38114600 -60854.36646415
entropy T*S EENTRO = -0.00601516
eigenvalues EBANDS = -2390.89989178
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.19159592 eV
energy without entropy = -375.18558076 energy(sigma->0) = -375.18959086
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10112
total energy-change (2. order) : 0.7259929E+00 (-0.1207595E+00)
number of electron 674.0000015 magnetization 54.0883747
augmentation part 200.9108397 magnetization 38.1022196
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.472942 electrons x Angstroem
Tr[quadrupol] -14400.888291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006544 eV
added-field ion interaction 17.031414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15229E+01 rms(broyden)= 0.15229E+01
rms(prec ) = 0.18079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6112
2.1257 0.7349 0.7349 0.6058 0.3700 0.3700 0.1319 0.2242 0.2030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.67705105
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399550.60025050
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.11623828
PAW double counting = 62449.63042325 -60831.35907335
entropy T*S EENTRO = -0.01094329
eigenvalues EBANDS = -2443.32612311
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.46560301 eV
energy without entropy = -374.45465972 energy(sigma->0) = -374.46195525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10462
total energy-change (2. order) :-0.3313759E+01 (-0.1239976E+00)
number of electron 674.0000015 magnetization 52.0300276
augmentation part 201.0232356 magnetization 35.9662710
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.495550 electrons x Angstroem
Tr[quadrupol] -14396.404019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007184 eV
added-field ion interaction 17.845550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12204E+01 rms(broyden)= 0.12203E+01
rms(prec ) = 0.13539E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6257
2.0860 0.9031 0.9031 0.5476 0.5476 0.3555 0.3555 0.1319 0.2219 0.2051
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.49054624
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399466.19326437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.95723175
PAW double counting = 62541.14177680 -60923.94448621
entropy T*S EENTRO = -0.00387638
eigenvalues EBANDS = -2527.63436466
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.77936218 eV
energy without entropy = -377.77548580 energy(sigma->0) = -377.77807005
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) :-0.5970114E+01 (-0.1373515E+00)
number of electron 674.0000015 magnetization 49.8078328
augmentation part 200.9084837 magnetization 34.7119016
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.577994 electrons x Angstroem
Tr[quadrupol] -14395.378821
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009774 eV
added-field ion interaction 36.335185 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15227E+01 rms(broyden)= 0.15227E+01
rms(prec ) = 0.18744E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6317
1.7728 1.0931 1.0931 0.7036 0.7036 0.3481 0.3481 0.3316 0.1319 0.2303
0.1922
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.97759262
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399446.00848134
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.92327364
PAW double counting = 62486.90341172 -60868.41766380
entropy T*S EENTRO = -0.02383279
eigenvalues EBANDS = -2570.51085084
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.74947614 eV
energy without entropy = -383.72564335 energy(sigma->0) = -383.74153188
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10797
total energy-change (2. order) :-0.3030034E+01 (-0.1324255E+00)
number of electron 674.0000015 magnetization 47.7062694
augmentation part 200.5705622 magnetization 32.2345179
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.596815 electrons x Angstroem
Tr[quadrupol] -14395.870561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010421 eV
added-field ion interaction 26.834326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10674E+01 rms(broyden)= 0.10674E+01
rms(prec ) = 0.13053E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6567
1.7543 1.7543 0.9202 0.6934 0.6934 0.5872 0.3472 0.3472 0.1319 0.2453
0.2165 0.1899
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.47608647
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399484.82885254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.06412819
PAW double counting = 62328.24166638 -60706.80416301
entropy T*S EENTRO = -0.00682155
eigenvalues EBANDS = -2526.32862883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.77951022 eV
energy without entropy = -386.77268868 energy(sigma->0) = -386.77723637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10632
total energy-change (2. order) :-0.3569936E+01 (-0.8588560E-01)
number of electron 674.0000015 magnetization 44.8401807
augmentation part 200.3892425 magnetization 30.1219409
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.648607 electrons x Angstroem
Tr[quadrupol] -14396.184056
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012308 eV
added-field ion interaction 21.422183 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77848E+00 rms(broyden)= 0.77845E+00
rms(prec ) = 0.89593E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6697
1.9345 1.9345 0.9706 0.6780 0.6780 0.6797 0.3560 0.3560 0.3450 0.1319
0.2364 0.2187 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.06205600
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399505.63463093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.37649247
PAW double counting = 62324.33427640 -60702.23626803
entropy T*S EENTRO = -0.00790414
eigenvalues EBANDS = -2501.65054240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.34944598 eV
energy without entropy = -390.34154184 energy(sigma->0) = -390.34681126
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10991
total energy-change (2. order) :-0.4016596E+01 (-0.8364712E-01)
number of electron 674.0000015 magnetization 41.6108460
augmentation part 200.4043814 magnetization 27.7294750
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.733987 electrons x Angstroem
Tr[quadrupol] -14395.635529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015761 eV
added-field ion interaction 22.052164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66750E+00 rms(broyden)= 0.66749E+00
rms(prec ) = 0.75571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7025
2.0954 2.0954 0.9041 0.9041 0.7234 0.7234 0.5782 0.3543 0.3543 0.3256
0.1319 0.2382 0.2189 0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.68858345
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399493.63745093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.51301661
PAW double counting = 62375.33141568 -60753.88034192
entropy T*S EENTRO = -0.01255753
eigenvalues EBANDS = -2514.77578162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.36604161 eV
energy without entropy = -394.35348408 energy(sigma->0) = -394.36185576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11435
total energy-change (2. order) :-0.3294487E+01 (-0.9509284E-01)
number of electron 674.0000015 magnetization 37.8881818
augmentation part 200.4703588 magnetization 25.1879653
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.777451 electrons x Angstroem
Tr[quadrupol] -14395.757479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017683 eV
added-field ion interaction 37.275763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69829E+00 rms(broyden)= 0.69828E+00
rms(prec ) = 0.79634E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7245
2.3198 2.1653 1.0857 1.0857 0.7291 0.7291 0.4856 0.4856 0.3516 0.3516
0.1319 0.3079 0.2334 0.2178 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.91026094
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399477.41405212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.32767093
PAW double counting = 62378.31812335 -60757.32032911
entropy T*S EENTRO = -0.01581985
eigenvalues EBANDS = -2546.87345745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.66052865 eV
energy without entropy = -397.64470880 energy(sigma->0) = -397.65525537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11872
total energy-change (2. order) :-0.3118205E+01 (-0.1221589E+00)
number of electron 674.0000015 magnetization 34.9863752
augmentation part 200.4425695 magnetization 23.7066215
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.767323 electrons x Angstroem
Tr[quadrupol] -14396.100367
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017225 eV
added-field ion interaction 39.079613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67013E+00 rms(broyden)= 0.67013E+00
rms(prec ) = 0.75902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7561
2.8382 2.1311 1.2422 1.2422 0.7023 0.7023 0.5855 0.5855 0.3521 0.3521
0.1319 0.3428 0.1881 0.2183 0.2417 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.71456837
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399477.64975942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.26888685
PAW double counting = 62339.69989109 -60718.65870727
entropy T*S EENTRO = -0.01492438
eigenvalues EBANDS = -2549.54576382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.77873392 eV
energy without entropy = -400.76380955 energy(sigma->0) = -400.77375913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11529
total energy-change (2. order) :-0.2507949E+01 (-0.7380113E-01)
number of electron 674.0000015 magnetization 29.6600654
augmentation part 200.3388205 magnetization 19.4096973
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.712656 electrons x Angstroem
Tr[quadrupol] -14396.565577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014858 eV
added-field ion interaction 34.169117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63673E+00 rms(broyden)= 0.63672E+00
rms(prec ) = 0.73001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8371
4.1210 2.2007 1.3929 1.3929 0.6959 0.6959 0.6744 0.6744 0.3529 0.3529
0.4054 0.1319 0.2945 0.2388 0.2179 0.1878 0.1998
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.80643983
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399488.69049697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.47338224
PAW double counting = 62285.96828754 -60664.59706902
entropy T*S EENTRO = -0.01446329
eigenvalues EBANDS = -2534.63983753
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.28668254 eV
energy without entropy = -403.27221926 energy(sigma->0) = -403.28186145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12694
total energy-change (2. order) :-0.4171497E+01 (-0.1820928E+00)
number of electron 674.0000015 magnetization 26.2693690
augmentation part 200.1226965 magnetization 18.2284421
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.533570 electrons x Angstroem
Tr[quadrupol] -14397.833619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008329 eV
added-field ion interaction 20.806710 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70303E+00 rms(broyden)= 0.70302E+00
rms(prec ) = 0.84978E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8620
4.8193 2.3082 1.4303 1.4303 0.6995 0.6995 0.6877 0.6877 0.4784 0.3527
0.3527 0.1319 0.3055 0.3055 0.2312 0.2186 0.1886 0.1886
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.45056242
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399519.47535187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.39872385
PAW double counting = 62166.34141670 -60544.25859382
entropy T*S EENTRO = -0.02596860
eigenvalues EBANDS = -2492.29604336
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.45818003 eV
energy without entropy = -407.43221143 energy(sigma->0) = -407.44952383
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11812
total energy-change (2. order) :-0.1831017E+01 (-0.6512440E-01)
number of electron 674.0000015 magnetization 24.8979404
augmentation part 200.0216167 magnetization 18.5066193
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.372474 electrons x Angstroem
Tr[quadrupol] -14399.337304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004059 eV
added-field ion interaction 13.413397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73060E+00 rms(broyden)= 0.73059E+00
rms(prec ) = 0.88970E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8167
4.8124 2.3058 1.4296 1.4296 0.6995 0.6995 0.6877 0.6877 0.4787 0.3527
0.3527 0.3058 0.3058 0.1319 0.2314 0.2186 0.1886 0.1886 0.0098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.06151924
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399545.19040621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.00601529
PAW double counting = 62083.76771598 -60461.35758762
entropy T*S EENTRO = -0.02246320
eigenvalues EBANDS = -2459.96106516
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28919703 eV
energy without entropy = -409.26673383 energy(sigma->0) = -409.28170930
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10757
total energy-change (2. order) :-0.3728540E+00 (-0.1125093E-01)
number of electron 674.0000015 magnetization 24.2878351
augmentation part 199.9930232 magnetization 18.5062284
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.332376 electrons x Angstroem
Tr[quadrupol] -14400.860143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003232 eV
added-field ion interaction 25.853027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67753E+00 rms(broyden)= 0.67753E+00
rms(prec ) = 0.81469E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7842
4.8089 2.3050 1.4292 1.4292 0.6997 0.6997 0.6881 0.6881 0.4811 0.3527
0.3527 0.3067 0.3067 0.1319 0.2313 0.2186 0.1887 0.1887 0.1029 0.0742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.50197588
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399557.05064547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.69124904
PAW double counting = 62048.64911787 -60426.11695431
entropy T*S EENTRO = -0.02104284
eigenvalues EBANDS = -2460.72282591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66205108 eV
energy without entropy = -409.64100824 energy(sigma->0) = -409.65503680
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.3307803E+00 (-0.2897178E-02)
number of electron 674.0000015 magnetization 23.8614136
augmentation part 199.9837328 magnetization 18.3802678
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.327030 electrons x Angstroem
Tr[quadrupol] -14401.539717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003129 eV
added-field ion interaction 32.267362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66280E+00 rms(broyden)= 0.66280E+00
rms(prec ) = 0.78909E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7687
4.8039 2.3039 1.4287 1.4287 0.7003 0.7003 0.6881 0.6881 0.3130 0.4820
0.3527 0.3527 0.3057 0.3057 0.1319 0.2313 0.2186 0.1885 0.1885 0.1651
0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.91641423
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399562.14096128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.37802780
PAW double counting = 62036.50177329 -60413.95068400
entropy T*S EENTRO = -0.02040413
eigenvalues EBANDS = -2462.08407195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.99283139 eV
energy without entropy = -409.97242726 energy(sigma->0) = -409.98603002
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10727
total energy-change (2. order) :-0.2108444E+00 (-0.1116693E-02)
number of electron 674.0000015 magnetization 24.2320742
augmentation part 199.9766857 magnetization 18.9620812
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.321772 electrons x Angstroem
Tr[quadrupol] -14401.765875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003029 eV
added-field ion interaction 34.628784 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66154E+00 rms(broyden)= 0.66154E+00
rms(prec ) = 0.78619E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8044
4.7640 2.2962 1.2451 1.4246 1.4246 0.7056 0.7056 0.6800 0.6800 0.4608
0.4608 0.4393 0.3528 0.3528 0.1319 0.2900 0.2900 0.2327 0.2183 0.1886
0.1886 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.27793544
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399564.94994456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.18247232
PAW double counting = 62028.44340753 -60405.88572564
entropy T*S EENTRO = -0.01951597
eigenvalues EBANDS = -2461.65937952
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.20367575 eV
energy without entropy = -410.18415978 energy(sigma->0) = -410.19717043
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) : 0.1244574E+00 (-0.3191942E-03)
number of electron 674.0000015 magnetization 26.1533590
augmentation part 199.9784952 magnetization 20.6912522
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.350862 electrons x Angstroem
Tr[quadrupol] -14401.836233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003601 eV
added-field ion interaction 39.853057 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63676E+00 rms(broyden)= 0.63676E+00
rms(prec ) = 0.74753E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8397
4.6915 2.3323 2.2947 1.4146 1.4146 0.7184 0.7184 0.6886 0.6886 0.6121
0.6121 0.4416 0.3527 0.3527 0.3107 0.3107 0.1319 0.2301 0.2301 0.2177
0.1890 0.1866 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.50163694
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399563.59747287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27943281
PAW double counting = 62034.24967493 -60411.68958894
entropy T*S EENTRO = -0.02135098
eigenvalues EBANDS = -2468.20862485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07921831 eV
energy without entropy = -410.05786733 energy(sigma->0) = -410.07210132
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12933
total energy-change (2. order) : 0.3174675E+00 (-0.5279478E-02)
number of electron 674.0000015 magnetization 30.3716228
augmentation part 199.9941288 magnetization 23.8649541
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.357417 electrons x Angstroem
Tr[quadrupol] -14400.444099
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003737 eV
added-field ion interaction 25.667955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65762E+00 rms(broyden)= 0.65762E+00
rms(prec ) = 0.79360E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0844
6.3848 5.8348 2.4219 1.4409 1.4409 0.9887 0.9887 0.7118 0.7118 0.6961
0.6961 0.6089 0.3527 0.3527 0.3619 0.3619 0.1319 0.2951 0.2482 0.2341
0.2183 0.1885 0.1876 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.31639908
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399553.94183008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.66738714
PAW double counting = 62054.47685677 -60431.87584932
entropy T*S EENTRO = -0.02260739
eigenvalues EBANDS = -2463.78918166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.76175080 eV
energy without entropy = -409.73914341 energy(sigma->0) = -409.75421500
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16756
total energy-change (2. order) : 0.3728236E+00 (-0.3194189E-01)
number of electron 674.0000015 magnetization 35.3135442
augmentation part 199.9974934 magnetization 26.5367254
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.477990 electrons x Angstroem
Tr[quadrupol] -14400.223508
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006684 eV
added-field ion interaction 45.736177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59249E+00 rms(broyden)= 0.59248E+00
rms(prec ) = 0.66942E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1893
9.5287 5.8960 2.4429 1.4531 1.4531 1.0533 1.0533 0.7112 0.7112 0.7072
0.7072 0.5898 0.3527 0.3527 0.3867 0.3867 0.1319 0.2972 0.2784 0.2422
0.2346 0.2184 0.1885 0.1876 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.38167394
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399544.98800577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.49075072
PAW double counting = 62045.09048642 -60422.30327452
entropy T*S EENTRO = -0.01053005
eigenvalues EBANDS = -2493.45710259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.38892720 eV
energy without entropy = -409.37839715 energy(sigma->0) = -409.38541718
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15965
total energy-change (2. order) : 0.4373409E+00 (-0.1597132E-01)
number of electron 674.0000015 magnetization 24.6272941
augmentation part 199.9789816 magnetization 14.5246359
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.634769 electrons x Angstroem
Tr[quadrupol] -14399.405445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011788 eV
added-field ion interaction 68.313124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69170E+00 rms(broyden)= 0.69169E+00
rms(prec ) = 0.72511E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0312
7.5041 4.0972 2.3540 1.4797 1.4797 1.0232 0.9543 0.9543 0.7118 0.7118
0.6945 0.6945 0.6714 0.3527 0.3527 0.4209 0.3814 0.1319 0.3092 0.2893
0.2462 0.2342 0.2183 0.1885 0.1876 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1421.95351652
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399526.77864216
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.33526481
PAW double counting = 62082.14806453 -60459.36161958
entropy T*S EENTRO = -0.00749055
eigenvalues EBANDS = -2534.64775455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.95158634 eV
energy without entropy = -408.94409579 energy(sigma->0) = -408.94908949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17264
total energy-change (2. order) :-0.2888910E+01 (-0.6632367E-01)
number of electron 674.0000015 magnetization 17.5122236
augmentation part 199.9478322 magnetization 11.1470010
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.230875 electrons x Angstroem
Tr[quadrupol] -14402.072492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001559 eV
added-field ion interaction 13.136134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58331E+00 rms(broyden)= 0.58329E+00
rms(prec ) = 0.61861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0947
9.3055 2.8065 2.8065 2.2790 1.5411 1.5411 0.9849 0.9849 0.7119 0.7119
0.6824 0.6824 0.5851 0.5851 0.3527 0.3527 0.3696 0.1319 0.3365 0.2948
0.2664 0.2475 0.2342 0.2183 0.1885 0.1876 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.78675529
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399589.85938965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.99547930
PAW double counting = 61969.90702649 -60347.05856784
entropy T*S EENTRO = -0.02608310
eigenvalues EBANDS = -2415.99279170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.84049656 eV
energy without entropy = -411.81441346 energy(sigma->0) = -411.83180220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17014
total energy-change (2. order) :-0.1583537E+01 (-0.3686686E-01)
number of electron 674.0000015 magnetization 8.7269459
augmentation part 199.8650823 magnetization 5.6368890
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.014298 electrons x Angstroem
Tr[quadrupol] -14405.626629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction -0.472244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66087E+00 rms(broyden)= 0.66084E+00
rms(prec ) = 0.68283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1521
10.9537 3.1695 3.1695 2.2751 1.5765 1.5765 1.0111 1.0111 0.7120 0.7120
0.6623 0.6623 0.5981 0.5981 0.3527 0.3527 0.3772 0.1319 0.3381 0.3062
0.2893 0.2470 0.2342 0.2183 0.1885 0.1875 0.1676 0.1797
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.17993082
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399645.36483334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.43506913
PAW double counting = 61915.57817407 -60292.76625195
entropy T*S EENTRO = -0.00368517
eigenvalues EBANDS = -2346.88951165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.42403345 eV
energy without entropy = -413.42034828 energy(sigma->0) = -413.42280506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16896
total energy-change (2. order) :-0.1820652E+01 (-0.3631418E-01)
number of electron 674.0000015 magnetization 4.1613146
augmentation part 199.8083494 magnetization 2.7622558
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.278738 electrons x Angstroem
Tr[quadrupol] -14410.170578
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002273 eV
added-field ion interaction -5.879533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51358E+00 rms(broyden)= 0.51356E+00
rms(prec ) = 0.62380E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1635
12.1376 3.1869 3.1869 2.2638 1.5956 1.5956 0.9910 0.9910 0.7121 0.7121
0.6603 0.6603 0.5764 0.5764 0.3526 0.3526 0.3991 0.3339 0.3339 0.1319
0.2937 0.2722 0.2448 0.2340 0.2184 0.1676 0.1884 0.1879 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.77037519
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399709.97398728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.81104135
PAW double counting = 61847.09501471 -60224.10442701
entropy T*S EENTRO = 0.01362621
eigenvalues EBANDS = -2277.26340278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.24468496 eV
energy without entropy = -415.25831117 energy(sigma->0) = -415.24922703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15353
total energy-change (2. order) :-0.2238652E+00 (-0.1007104E-01)
number of electron 674.0000015 magnetization 3.8663726
augmentation part 199.8157457 magnetization 3.3006609
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.420638 electrons x Angstroem
Tr[quadrupol] -14411.562952
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005176 eV
added-field ion interaction -25.188100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48499E+00 rms(broyden)= 0.48498E+00
rms(prec ) = 0.60557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1577
12.6463 3.1324 3.1324 2.2107 1.6150 1.6150 0.9440 0.9440 0.7130 0.7130
0.6789 0.6789 0.6828 0.5463 0.4628 0.4628 0.3527 0.3527 0.3833 0.1319
0.3368 0.3008 0.2803 0.2467 0.2341 0.2183 0.1885 0.1876 0.1675 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.45890416
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399733.90582013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.56931767
PAW double counting = 61821.95922861 -60199.04839699
entropy T*S EENTRO = 0.00609490
eigenvalues EBANDS = -2233.91495308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.46855020 eV
energy without entropy = -415.47464510 energy(sigma->0) = -415.47058183
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12558
total energy-change (2. order) : 0.6596129E-01 (-0.2063553E-02)
number of electron 674.0000015 magnetization 4.2028892
augmentation part 199.8455411 magnetization 3.7625098
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.496904 electrons x Angstroem
Tr[quadrupol] -14411.778542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007224 eV
added-field ion interaction -20.859490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35604E+00 rms(broyden)= 0.35603E+00
rms(prec ) = 0.41501E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2210
14.2933 3.1552 3.1552 2.0311 1.6799 1.6799 1.2443 1.2443 0.7131 0.7131
0.8183 0.8183 0.6364 0.6364 0.5697 0.5697 0.3527 0.3527 0.3851 0.3851
0.1319 0.3229 0.2932 0.2588 0.2470 0.2341 0.2183 0.1885 0.1876 0.1678
0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.78546718
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399726.51522339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.46719335
PAW double counting = 61847.25207937 -60224.67482742
entropy T*S EENTRO = 0.00641923
eigenvalues EBANDS = -2245.13077187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.40258890 eV
energy without entropy = -415.40900813 energy(sigma->0) = -415.40472865
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14954
total energy-change (2. order) :-0.6234536E+00 (-0.6473154E-02)
number of electron 674.0000015 magnetization 2.5055972
augmentation part 199.9184580 magnetization 2.0213880
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.523512 electrons x Angstroem
Tr[quadrupol] -14411.549858
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008018 eV
added-field ion interaction -17.290544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28891E+00 rms(broyden)= 0.28890E+00
rms(prec ) = 0.33550E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2932
17.1736 3.0032 3.0032 1.9560 1.9560 1.6259 1.3760 1.3760 0.9292 0.9292
0.7128 0.7128 0.5828 0.5828 0.5518 0.5518 0.5422 0.3527 0.3527 0.3698
0.3698 0.1319 0.3027 0.2842 0.2183 0.2342 0.2448 0.2448 0.1885 0.1876
0.1678 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.35361859
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399704.55284389
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.64023862
PAW double counting = 61921.07939468 -60299.28922165
entropy T*S EENTRO = 0.00414836
eigenvalues EBANDS = -2269.66845189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.02604253 eV
energy without entropy = -416.03019089 energy(sigma->0) = -416.02742532
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14306
total energy-change (2. order) :-0.2468335E+00 (-0.4845714E-02)
number of electron 674.0000015 magnetization 1.6572283
augmentation part 199.9817927 magnetization 1.5353227
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.543472 electrons x Angstroem
Tr[quadrupol] -14411.365268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008641 eV
added-field ion interaction -32.543463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31389E+00 rms(broyden)= 0.31389E+00
rms(prec ) = 0.39285E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3277
18.9425 2.9557 2.9557 2.1706 2.1706 1.3766 1.3766 1.4199 0.9846 0.9846
0.7125 0.7125 0.6367 0.6367 0.6032 0.5393 0.5393 0.3527 0.3527 0.3952
0.3752 0.1319 0.3123 0.2905 0.2655 0.2470 0.2342 0.2183 0.1885 0.1876
0.2122 0.1678 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1321.10007690
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399697.40829511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.24657580
PAW double counting = 61939.97705976 -60318.65156620
entropy T*S EENTRO = 0.00519652
eigenvalues EBANDS = -2260.94899835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.27287602 eV
energy without entropy = -416.27807254 energy(sigma->0) = -416.27460819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12810
total energy-change (2. order) :-0.2134066E-01 (-0.2183306E-02)
number of electron 674.0000015 magnetization 1.5204170
augmentation part 200.0212704 magnetization 1.5612468
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.540848 electrons x Angstroem
Tr[quadrupol] -14410.925133
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008558 eV
added-field ion interaction -40.454847 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29285E+00 rms(broyden)= 0.29285E+00
rms(prec ) = 0.37771E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3482
20.0764 2.9672 2.9672 2.3031 2.3031 1.3778 1.3778 1.3617 1.0917 1.0917
0.7127 0.7127 0.7014 0.7014 0.6295 0.5210 0.5210 0.4524 0.3527 0.3527
0.3623 0.3501 0.1319 0.3049 0.2879 0.2183 0.2342 0.2462 0.2462 0.1885
0.1876 0.1678 0.1657 0.1712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.18877586
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399688.68267326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10419515
PAW double counting = 61939.90883055 -60318.77975930
entropy T*S EENTRO = 0.00492515
eigenvalues EBANDS = -2261.44558549
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.29421668 eV
energy without entropy = -416.29914183 energy(sigma->0) = -416.29585839
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12266
total energy-change (2. order) :-0.1382881E+00 (-0.1683868E-02)
number of electron 674.0000015 magnetization 1.8982160
augmentation part 200.0549111 magnetization 1.9242545
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.543419 electrons x Angstroem
Tr[quadrupol] -14411.068067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008639 eV
added-field ion interaction -26.054872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20904E+00 rms(broyden)= 0.20904E+00
rms(prec ) = 0.26521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3456
20.4741 2.9511 2.9511 2.3302 2.3302 1.4669 1.4669 1.4217 1.1566 1.1566
0.7131 0.7131 0.7242 0.7242 0.6044 0.5280 0.5280 0.5234 0.3527 0.3527
0.4006 0.3685 0.3369 0.1319 0.2959 0.2789 0.2183 0.2342 0.2451 0.2408
0.1885 0.1876 0.1678 0.1665 0.1644
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.58866965
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399670.61570811
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.80491479
PAW double counting = 61942.92710256 -60321.95193226
entropy T*S EENTRO = 0.00424182
eigenvalues EBANDS = -2293.59686788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43250477 eV
energy without entropy = -416.43674659 energy(sigma->0) = -416.43391871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11603
total energy-change (2. order) :-0.2679299E+00 (-0.1078283E-02)
number of electron 674.0000015 magnetization 1.6225303
augmentation part 200.0677762 magnetization 1.5237099
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.485843 electrons x Angstroem
Tr[quadrupol] -14410.466826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006906 eV
added-field ion interaction -17.495994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16620E+00 rms(broyden)= 0.16619E+00
rms(prec ) = 0.20913E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3407
21.0619 2.8673 2.8673 2.3384 2.3384 1.5739 1.4804 1.4804 1.1923 1.1923
0.7132 0.7132 0.7509 0.7509 0.5420 0.5420 0.5515 0.5176 0.5176 0.3527
0.3527 0.3691 0.3691 0.1319 0.3090 0.2873 0.2873 0.2183 0.2341 0.2433
0.2433 0.1885 0.1876 0.1678 0.1664 0.1641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.14928175
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399648.28646834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44586975
PAW double counting = 61950.57740150 -60329.63055920
entropy T*S EENTRO = 0.00301449
eigenvalues EBANDS = -2324.36604926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.70043466 eV
energy without entropy = -416.70344915 energy(sigma->0) = -416.70143949
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10820
total energy-change (2. order) :-0.1346741E+00 (-0.4894081E-03)
number of electron 674.0000015 magnetization 0.9995471
augmentation part 200.0793925 magnetization 0.9312530
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.439062 electrons x Angstroem
Tr[quadrupol] -14409.426919
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005640 eV
added-field ion interaction -24.981317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15756E+00 rms(broyden)= 0.15756E+00
rms(prec ) = 0.20223E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3568
21.8439 2.7915 2.7915 2.4094 2.4094 2.0694 1.3418 1.3418 1.2290 1.2290
0.8568 0.8568 0.7127 0.7127 0.6535 0.6535 0.5654 0.5281 0.5281 0.4479
0.3527 0.3527 0.3573 0.3573 0.1319 0.3077 0.2913 0.2682 0.2183 0.2454
0.2342 0.2394 0.1885 0.1876 0.1678 0.1664 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.66522436
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399631.41941633
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25326244
PAW double counting = 61947.41744624 -60326.41768800
entropy T*S EENTRO = 0.00281611
eigenvalues EBANDS = -2333.74382823
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.83510875 eV
energy without entropy = -416.83792486 energy(sigma->0) = -416.83604745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11578
total energy-change (2. order) :-0.8083747E-01 (-0.8008704E-03)
number of electron 674.0000015 magnetization 0.7816326
augmentation part 200.1051112 magnetization 0.8088120
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.386939 electrons x Angstroem
Tr[quadrupol] -14408.880310
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004380 eV
added-field ion interaction -15.088783 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13874E+00 rms(broyden)= 0.13874E+00
rms(prec ) = 0.17579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3618
22.1512 2.7729 2.7729 2.6580 2.6580 2.2550 1.3691 1.3691 1.1438 1.1438
1.0022 1.0022 0.7127 0.7127 0.6922 0.6922 0.5267 0.5267 0.5473 0.5064
0.3527 0.3527 0.3637 0.3637 0.1319 0.3251 0.2954 0.2799 0.2183 0.2563
0.2455 0.2341 0.2386 0.1885 0.1876 0.1678 0.1664 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.55901777
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399605.46850616
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.07514506
PAW double counting = 61939.85904041 -60318.79772905
entropy T*S EENTRO = 0.00234882
eigenvalues EBANDS = -2369.55233772
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91594621 eV
energy without entropy = -416.91829503 energy(sigma->0) = -416.91672915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11732
total energy-change (2. order) :-0.1118890E+00 (-0.7813013E-03)
number of electron 674.0000015 magnetization 0.9725667
augmentation part 200.1286340 magnetization 1.0073490
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.310974 electrons x Angstroem
Tr[quadrupol] -14407.494909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002829 eV
added-field ion interaction -15.837858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12010E+00 rms(broyden)= 0.12009E+00
rms(prec ) = 0.15037E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3501
22.1069 2.7716 2.7716 2.8545 2.8545 2.2656 1.4168 1.4168 1.1598 1.1598
1.0373 1.0373 0.7128 0.7128 0.7070 0.7070 0.5252 0.5252 0.5461 0.5461
0.3527 0.3527 0.4003 0.3571 0.3571 0.1319 0.3020 0.2862 0.2723 0.2183
0.2455 0.2342 0.2391 0.1885 0.1876 0.1956 0.1678 0.1664 0.1640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.81149391
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399575.69546332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.87056263
PAW double counting = 61943.64068647 -60322.58007366
entropy T*S EENTRO = 0.00334994
eigenvalues EBANDS = -2398.48546584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02783520 eV
energy without entropy = -417.03118515 energy(sigma->0) = -417.02895185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11115
total energy-change (2. order) :-0.9164216E-01 (-0.4786287E-03)
number of electron 674.0000015 magnetization 1.3014802
augmentation part 200.1427795 magnetization 1.2714739
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.244060 electrons x Angstroem
Tr[quadrupol] -14406.489338
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001743 eV
added-field ion interaction -12.429916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91864E-01 rms(broyden)= 0.91863E-01
rms(prec ) = 0.11652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3447
21.9444 3.1136 3.1136 2.7699 2.7699 2.2207 1.4495 1.4495 1.1923 1.1923
1.1269 1.1269 0.7129 0.7129 0.7157 0.7157 0.5918 0.5918 0.5258 0.5258
0.5016 0.3527 0.3527 0.3660 0.3660 0.1319 0.3187 0.3014 0.2898 0.2624
0.2183 0.2456 0.2341 0.2390 0.1885 0.1876 0.1678 0.1664 0.1639 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.22052193
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399551.86412311
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.71606334
PAW double counting = 61954.96306910 -60333.94756676
entropy T*S EENTRO = 0.00200784
eigenvalues EBANDS = -2425.61652435
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11947736 eV
energy without entropy = -417.12148520 energy(sigma->0) = -417.12014664
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12058
total energy-change (2. order) :-0.1014629E+00 (-0.8170278E-03)
number of electron 674.0000015 magnetization 1.2135613
augmentation part 200.1579787 magnetization 1.0750863
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.147062 electrons x Angstroem
Tr[quadrupol] -14405.077616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000633 eV
added-field ion interaction -6.612266 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69797E-01 rms(broyden)= 0.69794E-01
rms(prec ) = 0.87858E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3449
22.0193 3.3038 3.3038 2.7762 2.7762 2.2369 1.7981 1.2234 1.2234 1.2616
1.2616 1.1105 0.7128 0.7128 0.7214 0.7214 0.6534 0.6534 0.5267 0.5267
0.5391 0.3527 0.3527 0.4008 0.3590 0.3590 0.1319 0.3149 0.2937 0.2783
0.2183 0.2564 0.2455 0.2342 0.2392 0.1885 0.1876 0.1639 0.1678 0.1665
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.03928249
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399518.41437832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.53857867
PAW double counting = 61972.88207711 -60351.94244036
entropy T*S EENTRO = 0.00226854
eigenvalues EBANDS = -2464.73340308
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22094029 eV
energy without entropy = -417.22320883 energy(sigma->0) = -417.22169647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12355
total energy-change (2. order) :-0.6504243E-01 (-0.1010927E-02)
number of electron 674.0000015 magnetization 0.6399950
augmentation part 200.1826733 magnetization 0.4730966
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.041407 electrons x Angstroem
Tr[quadrupol] -14403.282895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction -1.614677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46711E-01 rms(broyden)= 0.46707E-01
rms(prec ) = 0.54478E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3759
22.3056 4.9122 2.7882 2.7882 2.5968 2.5968 2.1153 1.2591 1.2591 1.2555
1.1875 1.1875 0.7128 0.7128 0.7507 0.7507 0.7155 0.7155 0.5265 0.5265
0.5518 0.5518 0.3527 0.3527 0.3699 0.3699 0.3457 0.1319 0.3032 0.2890
0.2777 0.2183 0.2487 0.2462 0.2342 0.2388 0.1885 0.1876 0.1678 0.1639
0.1665 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.03745337
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399476.66081872
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37202872
PAW double counting = 61988.05121181 -60367.20805328
entropy T*S EENTRO = 0.00174080
eigenvalues EBANDS = -2511.28662009
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28598273 eV
energy without entropy = -417.28772353 energy(sigma->0) = -417.28656299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.8559751E-01 (-0.6976528E-03)
number of electron 674.0000015 magnetization 0.1915886
augmentation part 200.2010325 magnetization 0.1133462
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.020902 electrons x Angstroem
Tr[quadrupol] -14401.998436
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.690338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33940E-01 rms(broyden)= 0.33937E-01
rms(prec ) = 0.36857E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4167
22.4375 6.8190 2.7925 2.7925 2.7067 2.7067 2.2896 1.4006 1.2775 1.2775
1.2046 1.2046 0.7128 0.7128 0.7546 0.7546 0.7297 0.7297 0.5906 0.5906
0.5248 0.5248 0.3527 0.3527 0.4152 0.3615 0.3615 0.1319 0.3231 0.3018
0.2873 0.2714 0.2183 0.2342 0.2451 0.2451 0.2397 0.1885 0.1876 0.1678
0.1639 0.1664 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.34250657
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399446.98490019
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21291707
PAW double counting = 61992.71659642 -60371.93820261
entropy T*S EENTRO = 0.00162367
eigenvalues EBANDS = -2543.12919584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37158024 eV
energy without entropy = -417.37320391 energy(sigma->0) = -417.37212146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11597
total energy-change (2. order) :-0.6408545E-01 (-0.6166052E-03)
number of electron 674.0000015 magnetization 0.1412123
augmentation part 200.2093132 magnetization 0.1386029
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.071127 electrons x Angstroem
Tr[quadrupol] -14400.862985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 2.349177 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31822E-01 rms(broyden)= 0.31820E-01
rms(prec ) = 0.33740E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4264
22.4117 7.7256 2.7925 2.7925 2.7361 2.7361 2.4357 1.3834 1.2689 1.2689
1.2449 1.2449 0.9062 0.7129 0.7129 0.7777 0.7777 0.6313 0.6313 0.5821
0.5821 0.5241 0.5241 0.3527 0.3527 0.4001 0.3622 0.3622 0.1319 0.3155
0.2991 0.2889 0.2695 0.2183 0.2342 0.2446 0.2446 0.2395 0.1885 0.1876
0.1678 0.1639 0.1664 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.00120977
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399423.13075632
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10812315
PAW double counting = 61999.82033230 -60379.11188560
entropy T*S EENTRO = 0.00140456
eigenvalues EBANDS = -2568.53116820
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43566569 eV
energy without entropy = -417.43707025 energy(sigma->0) = -417.43613388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10996
total energy-change (2. order) :-0.5962799E-01 (-0.2358509E-03)
number of electron 674.0000015 magnetization -0.2112791
augmentation part 200.2070263 magnetization -0.2003425
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.081008 electrons x Angstroem
Tr[quadrupol] -14400.448065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction 2.675523 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31637E-01 rms(broyden)= 0.31636E-01
rms(prec ) = 0.34440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4241
22.8455 6.3320 2.7169 2.7169 2.8023 2.5030 1.5245 1.5245 1.1255 1.1255
0.9566 0.8701 0.7845 0.7845 0.5854 0.5854 0.5940 0.5940 0.4289 0.4289
0.4337 0.3619 0.3619 0.3607 0.3082 0.3082 0.2960 0.2674 0.2674 0.1671
0.1671 0.1963 0.1884 0.2257 0.2456 0.2391 0.2427 0.1638 0.1668 0.1676
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.32751246
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399415.84727907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04923081
PAW double counting = 62004.34571475 -60383.66778177
entropy T*S EENTRO = 0.00133521
eigenvalues EBANDS = -2576.11110072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49529368 eV
energy without entropy = -417.49662889 energy(sigma->0) = -417.49573875
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11946
total energy-change (2. order) :-0.3496655E-01 (-0.4516830E-03)
number of electron 674.0000015 magnetization -0.1077437
augmentation part 200.1903617 magnetization -0.0019543
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.021500 electrons x Angstroem
Tr[quadrupol] -14401.114985
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 0.774267 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26528E-01 rms(broyden)= 0.26526E-01
rms(prec ) = 0.28114E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4359
22.5695 7.5908 2.7213 2.7213 2.8076 2.3959 1.6381 1.6381 1.1260 1.1260
1.0559 1.0559 0.7796 0.7796 0.6023 0.6023 0.6239 0.6239 0.4418 0.4418
0.5027 0.3967 0.3640 0.3640 0.3270 0.1672 0.1672 0.1958 0.1884 0.1638
0.1675 0.1668 0.3055 0.2961 0.2711 0.2711 0.2258 0.2614 0.2389 0.2452
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42643425
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399432.52044091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06247715
PAW double counting = 61993.35806930 -60372.61949872
entropy T*S EENTRO = 0.00168930
eigenvalues EBANDS = -2557.64606525
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53026023 eV
energy without entropy = -417.53194953 energy(sigma->0) = -417.53082333
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10996
total energy-change (2. order) :-0.4757419E-01 (-0.1495380E-03)
number of electron 674.0000015 magnetization -0.0670991
augmentation part 200.1851978 magnetization 0.0083297
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.024377 electrons x Angstroem
Tr[quadrupol] -14400.895304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 0.877838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18143E-01 rms(broyden)= 0.18143E-01
rms(prec ) = 0.19352E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4371
22.4552 8.4603 2.7216 2.7216 2.8065 2.0989 2.0989 1.3753 1.3753 1.1205
1.1205 0.9936 0.8049 0.8049 0.6194 0.6194 0.6371 0.6371 0.4504 0.4504
0.4911 0.4911 0.3902 0.3625 0.3625 0.3256 0.1657 0.1657 0.1950 0.1883
0.1638 0.1668 0.1674 0.2988 0.2988 0.2819 0.2675 0.2259 0.2509 0.2458
0.2402 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.53000154
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399429.03193020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02568455
PAW double counting = 61993.04423206 -60372.27137016
entropy T*S EENTRO = 0.00157840
eigenvalues EBANDS = -2561.28310527
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57783442 eV
energy without entropy = -417.57941282 energy(sigma->0) = -417.57836056
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10828
total energy-change (2. order) :-0.2438963E-01 (-0.7786821E-04)
number of electron 674.0000015 magnetization -0.1349712
augmentation part 200.1815856 magnetization -0.0790368
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.018621 electrons x Angstroem
Tr[quadrupol] -14400.848129
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.670585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13897E-01 rms(broyden)= 0.13897E-01
rms(prec ) = 0.14806E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4466
22.5045 9.0936 2.7155 2.7155 2.8005 2.2636 2.2636 1.3908 1.3908 1.1168
1.1168 0.9992 0.9992 0.7634 0.7634 0.7177 0.5854 0.5854 0.4433 0.4433
0.5864 0.5864 0.4036 0.3632 0.3632 0.3568 0.1690 0.1690 0.1638 0.1680
0.1667 0.1883 0.1985 0.3175 0.3018 0.2940 0.2704 0.2673 0.2251 0.2385
0.2413 0.2472 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32275632
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399428.62702523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00777349
PAW double counting = 61991.69581041 -60370.89804725
entropy T*S EENTRO = 0.00152961
eigenvalues EBANDS = -2561.51209606
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60222406 eV
energy without entropy = -417.60375366 energy(sigma->0) = -417.60273393
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11281
total energy-change (2. order) :-0.3059925E-01 (-0.8850202E-04)
number of electron 674.0000015 magnetization -0.1591551
augmentation part 200.1818595 magnetization -0.1016999
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.005971 electrons x Angstroem
Tr[quadrupol] -14400.837404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.232846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13507E-01 rms(broyden)= 0.13506E-01
rms(prec ) = 0.14954E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
22.4564 9.7120 2.7243 2.7243 2.7967 2.3949 2.3949 1.5342 1.5342 1.1189
1.1189 1.1666 0.9439 0.7916 0.7916 0.5914 0.5914 0.6502 0.6502 0.6009
0.4400 0.4400 0.4924 0.3940 0.3634 0.3634 0.3406 0.1707 0.1707 0.2006
0.1883 0.1639 0.1683 0.1667 0.3137 0.3006 0.2931 0.2248 0.2716 0.2649
0.2384 0.2408 0.2477 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.88502546
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399428.63520463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.97390840
PAW double counting = 61989.06104780 -60368.25137299
entropy T*S EENTRO = 0.00159923
eigenvalues EBANDS = -2561.07490122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63282330 eV
energy without entropy = -417.63442253 energy(sigma->0) = -417.63335638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11086
total energy-change (2. order) :-0.3692067E-01 (-0.4632870E-04)
number of electron 674.0000015 magnetization -0.1837137
augmentation part 200.1822150 magnetization -0.1274323
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.004228 electrons x Angstroem
Tr[quadrupol] -14400.826640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.164884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13774E-01 rms(broyden)= 0.13774E-01
rms(prec ) = 0.17029E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3577
18.5889 7.6008 2.6680 2.6680 2.4599 2.2105 2.2105 1.2858 1.2858 1.0294
1.0294 0.8630 0.8630 0.7717 0.7717 0.6443 0.5664 0.5664 0.5334 0.4570
0.4570 0.1173 0.3928 0.3839 0.3662 0.3228 0.2990 0.2960 0.2960 0.2041
0.1881 0.1704 0.1641 0.1660 0.1660 0.2696 0.2469 0.2469 0.2397 0.2409
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.48729597
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399428.86142325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93674644
PAW double counting = 61988.62254697 -60367.81386645
entropy T*S EENTRO = 0.00162740
eigenvalues EBANDS = -2560.44974571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66974398 eV
energy without entropy = -417.67137138 energy(sigma->0) = -417.67028644
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10393
total energy-change (2. order) :-0.1561970E-01 (-0.1653888E-04)
number of electron 674.0000015 magnetization -0.0883970
augmentation part 200.1821437 magnetization -0.0280773
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.007864 electrons x Angstroem
Tr[quadrupol] -14400.852286
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.330113 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11065E-01 rms(broyden)= 0.11065E-01
rms(prec ) = 0.11476E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3713
18.2222 8.9006 2.7007 2.7007 2.4719 2.3024 2.3024 1.3420 1.3420 1.0316
1.0316 0.9579 0.7871 0.7871 0.7793 0.7103 0.5249 0.5249 0.6014 0.5277
0.5277 0.1010 0.4256 0.4171 0.3667 0.1703 0.1641 0.1660 0.1658 0.1882
0.2042 0.3418 0.3235 0.2970 0.2970 0.2769 0.2681 0.2466 0.2466 0.2394
0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.32206571
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399429.95621458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92157939
PAW double counting = 61990.14585330 -60369.35822467
entropy T*S EENTRO = 0.00166448
eigenvalues EBANDS = -2559.16916195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68536368 eV
energy without entropy = -417.68702816 energy(sigma->0) = -417.68591851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11531
total energy-change (2. order) :-0.3033260E-01 (-0.2828811E-04)
number of electron 674.0000015 magnetization -0.0138877
augmentation part 200.1805803 magnetization 0.0221982
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.010205 electrons x Angstroem
Tr[quadrupol] -14400.798211
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.763290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71258E-02 rms(broyden)= 0.71255E-02
rms(prec ) = 0.75237E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3784
18.1230 9.6943 2.6878 2.6878 2.6137 2.3254 2.3254 1.4868 1.4868 0.9892
0.9892 1.0728 0.8415 0.8415 0.7333 0.7333 0.5737 0.5737 0.6185 0.5296
0.5296 0.0963 0.4092 0.4092 0.3669 0.3639 0.1705 0.1640 0.1658 0.1658
0.1882 0.2008 0.3261 0.3098 0.2937 0.2937 0.2697 0.2697 0.2459 0.2459
0.2408 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.88888767
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399430.30840705
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.89690842
PAW double counting = 61990.28900128 -60369.49802158
entropy T*S EENTRO = 0.00166523
eigenvalues EBANDS = -2558.39280491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71569628 eV
energy without entropy = -417.71736151 energy(sigma->0) = -417.71625136
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11094
total energy-change (2. order) :-0.2018618E-01 (-0.2098732E-04)
number of electron 674.0000015 magnetization 0.0150179
augmentation part 200.1803377 magnetization 0.0296782
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.020509 electrons x Angstroem
Tr[quadrupol] -14400.802971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.717596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57532E-02 rms(broyden)= 0.57527E-02
rms(prec ) = 0.80732E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3827
18.0591 10.0538 2.6539 2.6539 2.7228 2.4137 2.4137 1.6012 1.6012 1.2110
1.0147 1.0147 0.9081 0.9081 0.6956 0.6956 0.6461 0.6461 0.5750 0.5750
0.4954 0.4301 0.4301 0.1049 0.4192 0.3667 0.3667 0.1702 0.1641 0.1659
0.1659 0.1881 0.2014 0.3262 0.3062 0.2968 0.2968 0.2710 0.2556 0.2456
0.2456 0.2400 0.2408
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.93457233
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399431.49823327
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88006964
PAW double counting = 61989.19890987 -60368.40337814
entropy T*S EENTRO = 0.00162059
eigenvalues EBANDS = -2556.25651811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73588246 eV
energy without entropy = -417.73750305 energy(sigma->0) = -417.73642265
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9481
total energy-change (2. order) :-0.5434093E-02 (-0.9045298E-05)
number of electron 674.0000015 magnetization 0.0334398
augmentation part 200.1804155 magnetization 0.0372757
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.028953 electrons x Angstroem
Tr[quadrupol] -14400.867418
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000025 eV
added-field ion interaction -2.424830 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49271E-02 rms(broyden)= 0.49268E-02
rms(prec ) = 0.68178E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3875
17.6505 10.7926 2.6841 2.6841 2.7166 2.7166 2.4956 1.7280 1.4495 1.4495
1.0366 1.0366 0.9063 0.9063 0.7342 0.7342 0.5924 0.5924 0.6565 0.6565
0.4908 0.4908 0.1040 0.4373 0.4373 0.3910 0.3681 0.1701 0.1641 0.1658
0.1658 0.2010 0.1883 0.3418 0.3285 0.2962 0.2962 0.3003 0.2694 0.2526
0.2453 0.2453 0.2400 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.22732599
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399433.22419245
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87540518
PAW double counting = 61988.02081283 -60367.22086339
entropy T*S EENTRO = 0.00161438
eigenvalues EBANDS = -2553.82849376
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74131655 eV
energy without entropy = -417.74293094 energy(sigma->0) = -417.74185468
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8380
total energy-change (2. order) :-0.1924544E-02 (-0.5108725E-05)
number of electron 674.0000015 magnetization 0.0342602
augmentation part 200.1802882 magnetization 0.0311889
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.033876 electrons x Angstroem
Tr[quadrupol] -14400.918482
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -2.837135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30719E-02 rms(broyden)= 0.30716E-02
rms(prec ) = 0.39267E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2484
11.1767 11.1767 2.8845 2.8845 1.8414 1.8414 1.8524 1.6008 1.6008 0.9720
0.9720 0.8661 0.8661 0.6277 0.6277 0.6709 0.6709 0.5440 0.5029 0.5029
0.4689 0.0888 0.4075 0.3630 0.3630 0.1881 0.1703 0.1639 0.1659 0.1656
0.3249 0.3071 0.2992 0.2868 0.2667 0.2524 0.2380 0.2481 0.2441 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.81501242
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399434.45057264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87415163
PAW double counting = 61987.56478135 -60366.76168365
entropy T*S EENTRO = 0.00159908
eigenvalues EBANDS = -2552.19360394
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74324110 eV
energy without entropy = -417.74484018 energy(sigma->0) = -417.74377412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7363
total energy-change (2. order) :-0.8829167E-03 (-0.2330849E-05)
number of electron 674.0000015 magnetization 0.0037980
augmentation part 200.1803645 magnetization -0.0010958
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.035942 electrons x Angstroem
Tr[quadrupol] -14400.946312
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -3.010100 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20673E-02 rms(broyden)= 0.20671E-02
rms(prec ) = 0.23496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2422
11.0415 11.0415 3.3156 2.7636 1.9529 1.9529 1.8610 1.7126 1.4951 1.0781
1.0781 0.8622 0.8622 0.6662 0.6662 0.6695 0.6695 0.5479 0.5479 0.5478
0.0925 0.4120 0.4120 0.4002 0.3648 0.3648 0.3277 0.1881 0.1703 0.1639
0.1655 0.1659 0.3093 0.2970 0.2795 0.2639 0.2524 0.2378 0.2470 0.2436
0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.64204311
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399435.04824990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87436699
PAW double counting = 61987.60680724 -60366.80202370
entropy T*S EENTRO = 0.00161497
eigenvalues EBANDS = -2551.42575737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74412401 eV
energy without entropy = -417.74573898 energy(sigma->0) = -417.74466234
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6762
total energy-change (2. order) :-0.7799373E-03 (-0.1339327E-05)
number of electron 674.0000015 magnetization -0.0033728
augmentation part 200.1806274 magnetization -0.0023112
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.038654 electrons x Angstroem
Tr[quadrupol] -14400.974529
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000044 eV
added-field ion interaction -3.237297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16759E-02 rms(broyden)= 0.16756E-02
rms(prec ) = 0.21290E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2576
11.6547 10.7018 3.7820 2.6454 1.9627 1.9627 1.8795 1.8056 1.8056 1.2263
1.0297 1.0297 0.8266 0.8266 0.6972 0.6586 0.6586 0.5826 0.5826 0.5600
0.0948 0.4224 0.4224 0.4045 0.3658 0.3658 0.1881 0.1704 0.1639 0.1654
0.1659 0.3267 0.3358 0.2970 0.2970 0.2744 0.2586 0.2536 0.2371 0.2464
0.2439 0.2414
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.41484008
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399435.66212253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87371068
PAW double counting = 61987.48868604 -60366.68495748
entropy T*S EENTRO = 0.00162306
eigenvalues EBANDS = -2550.58375845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74490395 eV
energy without entropy = -417.74652701 energy(sigma->0) = -417.74544497
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7028
total energy-change (2. order) :-0.7559969E-03 (-0.1511189E-05)
number of electron 674.0000015 magnetization -0.0029112
augmentation part 200.1804686 magnetization -0.0010348
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.041624 electrons x Angstroem
Tr[quadrupol] -14401.053276
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000051 eV
added-field ion interaction -2.616672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11703E-02 rms(broyden)= 0.11700E-02
rms(prec ) = 0.14078E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2652
12.0848 10.5992 3.9707 1.9694 1.9694 2.4066 2.4066 1.8826 1.8094 1.3127
1.0346 1.0346 0.8450 0.8450 0.8071 0.6567 0.6567 0.5940 0.5940 0.0946
0.5136 0.4876 0.4294 0.4294 0.3997 0.3649 0.3649 0.1880 0.1704 0.1639
0.1652 0.1658 0.3302 0.3213 0.2967 0.2927 0.2723 0.2535 0.2535 0.2364
0.2461 0.2440 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.03545851
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399436.58061545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87503361
PAW double counting = 61987.85643016 -60367.05373918
entropy T*S EENTRO = 0.00162624
eigenvalues EBANDS = -2550.28692848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74565995 eV
energy without entropy = -417.74728618 energy(sigma->0) = -417.74620203
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5874
total energy-change (2. order) :-0.4008024E-03 (-0.6032817E-06)
number of electron 674.0000015 magnetization -0.0050932
augmentation part 200.1803063 magnetization -0.0035595
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.042456 electrons x Angstroem
Tr[quadrupol] -14401.085340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -2.288951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61476E-03 rms(broyden)= 0.61423E-03
rms(prec ) = 0.73621E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2679
12.7031 10.3225 4.1279 2.5200 2.5200 1.9469 1.9469 1.8847 1.7016 1.4952
1.0297 1.0297 1.0282 0.8100 0.8100 0.6708 0.6708 0.5958 0.5958 0.5523
0.5523 0.0943 0.4190 0.4190 0.4004 0.3848 0.3765 0.1879 0.1704 0.1639
0.1652 0.1659 0.3456 0.3310 0.3141 0.2980 0.2888 0.2722 0.2536 0.2536
0.2365 0.2459 0.2439 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.36317745
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399436.95364844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87571941
PAW double counting = 61988.11008310 -60367.30831310
entropy T*S EENTRO = 0.00162213
eigenvalues EBANDS = -2550.24177594
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74606075 eV
energy without entropy = -417.74768288 energy(sigma->0) = -417.74660146
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4313
total energy-change (2. order) :-0.2439258E-03 (-0.2596367E-06)
number of electron 674.0000015 magnetization -0.0074464
augmentation part 200.1802352 magnetization -0.0054256
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.043015 electrons x Angstroem
Tr[quadrupol] -14401.099535
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -2.190740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54288E-03 rms(broyden)= 0.54232E-03
rms(prec ) = 0.70908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1438
10.2011 5.1111 5.1111 2.2864 2.2864 1.9119 1.9119 1.4051 1.4051 1.1428
1.1428 0.9944 0.9944 0.7465 0.7465 0.6048 0.6048 0.6458 0.5484 0.5484
0.0710 0.4311 0.3984 0.3984 0.1720 0.1639 0.1662 0.1662 0.3579 0.3471
0.3287 0.3155 0.2944 0.2893 0.2732 0.2605 0.2370 0.2401 0.2448 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.46138726
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399437.17456358
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87588122
PAW double counting = 61988.17213235 -60367.37113075
entropy T*S EENTRO = 0.00162142
eigenvalues EBANDS = -2550.11870725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74630468 eV
energy without entropy = -417.74792609 energy(sigma->0) = -417.74684515
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4106
total energy-change (2. order) :-0.1253628E-03 (-0.1450963E-06)
number of electron 674.0000015 magnetization -0.0036223
augmentation part 200.1802907 magnetization -0.0013291
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.043787 electrons x Angstroem
Tr[quadrupol] -14401.106685
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000056 eV
added-field ion interaction -2.360690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44673E-03 rms(broyden)= 0.44606E-03
rms(prec ) = 0.53263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1437
10.2282 5.1556 5.1556 2.3742 2.3742 1.4010 1.4010 1.9362 1.8589 1.2230
1.2230 1.1296 1.1296 0.7538 0.7538 0.5993 0.5993 0.6546 0.5499 0.5499
0.0712 0.4452 0.4452 0.4001 0.4001 0.3627 0.1719 0.1639 0.1661 0.1661
0.3395 0.3161 0.3150 0.2918 0.2896 0.2721 0.2589 0.2443 0.2443 0.2367
0.2404
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.29143538
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399437.47212988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87614244
PAW double counting = 61988.12577256 -60367.32505125
entropy T*S EENTRO = 0.00162058
eigenvalues EBANDS = -2549.65129452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74643004 eV
energy without entropy = -417.74805061 energy(sigma->0) = -417.74697023
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4454
total energy-change (2. order) :-0.1342104E-03 (-0.1615316E-06)
number of electron 674.0000015 magnetization -0.0044828
augmentation part 200.1802284 magnetization -0.0031651
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.044197 electrons x Angstroem
Tr[quadrupol] -14401.108229
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -2.514702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34073E-03 rms(broyden)= 0.33985E-03
rms(prec ) = 0.42070E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1534
10.6661 5.0413 5.0413 2.4249 2.4249 1.4556 1.4556 1.9381 1.9381 1.7376
1.2152 1.2152 1.0802 0.8374 0.5935 0.5935 0.6806 0.6806 0.6358 0.5511
0.5511 0.0732 0.4339 0.4013 0.4013 0.1721 0.1639 0.1661 0.1661 0.3626
0.3435 0.3231 0.3169 0.3024 0.2922 0.2722 0.2321 0.2544 0.2405 0.2405
0.2446 0.2818
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.13742190
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399437.68802969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87667526
PAW double counting = 61988.13509155 -60367.33410162
entropy T*S EENTRO = 0.00162579
eigenvalues EBANDS = -2549.28232208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74656425 eV
energy without entropy = -417.74819004 energy(sigma->0) = -417.74710618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3732
total energy-change (2. order) :-0.1247135E-03 (-0.1120233E-06)
number of electron 674.0000015 magnetization -0.0055833
augmentation part 200.1802222 magnetization -0.0042140
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.044733 electrons x Angstroem
Tr[quadrupol] -14401.103029
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -2.812085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36469E-03 rms(broyden)= 0.36388E-03
rms(prec ) = 0.47219E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1588
10.7224 5.1027 5.1027 2.6272 2.6272 2.0139 2.0139 1.4634 1.4634 1.7763
1.2139 1.2139 1.0654 0.8978 0.5954 0.5954 0.6955 0.6955 0.6515 0.5516
0.5516 0.5506 0.0720 0.4273 0.4000 0.4000 0.3638 0.1721 0.1639 0.1661
0.1661 0.3443 0.3190 0.3128 0.2952 0.2912 0.2213 0.2711 0.2711 0.2545
0.2448 0.2401 0.2401
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.84003705
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399437.88732353
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87698376
PAW double counting = 61988.04045321 -60367.23908895
entropy T*S EENTRO = 0.00162113
eigenvalues EBANDS = -2548.78644628
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74668896 eV
energy without entropy = -417.74831009 energy(sigma->0) = -417.74722934
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3213
total energy-change (2. order) :-0.5733819E-04 (-0.5064684E-07)
number of electron 674.0000015 magnetization -0.0032793
augmentation part 200.1802306 magnetization -0.0017181
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.044977 electrons x Angstroem
Tr[quadrupol] -14401.100547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -2.961614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35156E-03 rms(broyden)= 0.35072E-03
rms(prec ) = 0.41330E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1722
10.6486 5.7340 5.7340 2.9345 2.4339 2.1802 1.3789 1.3789 1.8758 1.8302
1.1906 1.1906 1.1148 0.9343 0.7537 0.7537 0.6016 0.6016 0.6771 0.5838
0.5504 0.5504 0.0764 0.4401 0.4018 0.4018 0.3623 0.1722 0.1639 0.1659
0.1665 0.3436 0.2033 0.3306 0.3123 0.3043 0.2970 0.2889 0.2715 0.2664
0.2543 0.2394 0.2394 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.69050737
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399437.98744779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87709209
PAW double counting = 61987.99306025 -60367.19166500
entropy T*S EENTRO = 0.00162269
eigenvalues EBANDS = -2548.53699056
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74674630 eV
energy without entropy = -417.74836899 energy(sigma->0) = -417.74728720
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2910
total energy-change (2. order) :-0.2725554E-04 (-0.2986481E-07)
number of electron 674.0000015 magnetization -0.0009423
augmentation part 200.1802040 magnetization 0.0000405
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.045126 electrons x Angstroem
Tr[quadrupol] -14401.096233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -3.106081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22365E-03 rms(broyden)= 0.22233E-03
rms(prec ) = 0.26339E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1405
10.5715 5.4457 3.6581 2.6697 2.6697 2.1386 1.6980 1.6980 1.4761 1.0601
1.0601 0.7322 0.7322 0.8381 0.8381 0.7157 0.6476 0.6172 0.5602 0.0775
0.4926 0.4451 0.3844 0.1635 0.1665 0.1665 0.1863 0.3583 0.3519 0.3178
0.3178 0.3121 0.2914 0.2259 0.2772 0.2698 0.2601 0.2399 0.2461 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.54604029
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399438.05804380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87727058
PAW double counting = 61988.00454066 -60367.20320831
entropy T*S EENTRO = 0.00162236
eigenvalues EBANDS = -2548.32206999
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74677356 eV
energy without entropy = -417.74839592 energy(sigma->0) = -417.74731434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2871
total energy-change (2. order) :-0.1657298E-04 (-0.2537578E-07)
number of electron 674.0000015 magnetization 0.0003829
augmentation part 200.1801947 magnetization 0.0007962
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.045230 electrons x Angstroem
Tr[quadrupol] -14401.098874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000060 eV
added-field ion interaction -3.113265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14333E-03 rms(broyden)= 0.14125E-03
rms(prec ) = 0.16015E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1540
10.5535 6.4555 3.6596 2.6904 2.6904 2.3516 1.7117 1.7117 1.4239 1.0720
1.0720 0.8466 0.8466 0.7254 0.7254 0.7456 0.6469 0.6194 0.5610 0.5484
0.0791 0.4396 0.4156 0.1635 0.1664 0.1664 0.1773 0.3656 0.3619 0.3526
0.2143 0.3200 0.2401 0.2439 0.2439 0.2582 0.2689 0.2779 0.2886 0.3018
0.3114
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.53885600
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399438.13056694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87737883
PAW double counting = 61988.01024147 -60367.20915970
entropy T*S EENTRO = 0.00162175
eigenvalues EBANDS = -2548.24223620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74679013 eV
energy without entropy = -417.74841188 energy(sigma->0) = -417.74733071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3217
total energy-change (2. order) :-0.1105885E-04 (-0.4102161E-07)
number of electron 674.0000015 magnetization 0.0009964
augmentation part 200.1802073 magnetization 0.0010995
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.044555 electrons x Angstroem
Tr[quadrupol] -14401.181562
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000058 eV
added-field ion interaction -1.471573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64864E-03 rms(broyden)= 0.64816E-03
rms(prec ) = 0.94543E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1791
10.4328 8.0291 3.7889 2.6987 2.6987 2.3608 1.6852 1.6852 1.4878 1.1059
1.1059 0.7315 0.7315 0.8472 0.8472 0.7778 0.7062 0.0274 0.6176 0.5850
0.5540 0.4612 0.4612 0.4175 0.1633 0.1664 0.1664 0.1753 0.3708 0.3548
0.3375 0.2159 0.3143 0.3098 0.2891 0.2891 0.2741 0.2671 0.2588 0.2387
0.2441 0.2441
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.18054981
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399438.15983955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87745278
PAW double counting = 61987.99150158 -60367.19031252
entropy T*S EENTRO = 0.00162402
eigenvalues EBANDS = -2549.85485195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74680119 eV
energy without entropy = -417.74842521 energy(sigma->0) = -417.74734253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2160
total energy-change (2. order) : 0.1358581E-05 (-0.1396298E-08)
number of electron 674.0000015 magnetization 0.0009964
augmentation part 200.1802073 magnetization 0.0010995
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.044312 electrons x Angstroem
Tr[quadrupol] -14401.221303
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000057 eV
added-field ion interaction -0.670276 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.98184743
Ewald energy TEWEN = 349540.45644134
-Hartree energ DENC = -399438.14017227
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.87743397
PAW double counting = 61987.99734045 -60367.19614138
entropy T*S EENTRO = 0.00162426
eigenvalues EBANDS = -2550.67580694
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74679983 eV
energy without entropy = -417.74842409 energy(sigma->0) = -417.74734125
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -73.8666 2 -73.8658 3 -73.8685 4 -73.8610 5 -73.8587
6 -73.8436 7 -73.8614 8 -73.8583 9 -73.8457 10 -73.8588
11 -73.8613 12 -73.8611 13 -73.8449 14 -73.8584 15 -73.8587
16 -73.8389 17 -74.3878 18 -74.3808 19 -74.3929 20 -74.3812
21 -74.3861 22 -74.3818 23 -74.3824 24 -74.3557 25 -74.3854
26 -74.3899 27 -74.3796 28 -74.3599 29 -74.3997 30 -74.3936
31 -74.3551 32 -74.3947 33 -74.3821 34 -74.3734 35 -74.3934
36 -74.3801 37 -74.3751 38 -74.3819 39 -74.3816 40 -74.3749
41 -74.3756 42 -74.3862 43 -74.3819 44 -74.3803 45 -74.3773
46 -74.3845 47 -74.3789 48 -74.3713 49 -73.9234 50 -73.8467
51 -74.1878 52 -73.8550 53 -73.8482 54 -73.8722 55 -73.8452
56 -73.8870 57 -73.8501 58 -73.8515 59 -73.8676 60 -73.8805
61 -73.8816 62 -73.8635 63 -73.8886 64 -73.8805 65 -41.0511
66 -40.6817 67 -39.7457 68 -40.6782 69 -77.6625 70 -77.1096
71 -76.0337 72 -76.5501 73 -94.5926
E-fermi : -0.2047 XC(G=0): -5.1674 alpha+bet : -5.3848
Fermi energy: -0.2047125641
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4079 1.00000
2 -22.1625 1.00000
3 -21.4279 1.00000
4 -20.6650 1.00000
5 -10.3003 1.00000
6 -9.8276 1.00000
7 -9.7810 1.00000
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319 -0.3439 1.00030
320 -0.3419 1.00036
321 -0.3346 1.00074
322 -0.2365 0.93578
323 -0.2260 0.82673
324 -0.1836 0.17600
325 -0.1800 0.13354
326 -0.1664 0.01895
327 -0.1650 0.01127
328 -0.1639 0.00571
329 -0.1624 -0.00094
330 -0.1612 -0.00592
331 -0.1580 -0.01702
332 -0.1555 -0.02341
333 -0.1545 -0.02562
334 -0.1521 -0.02979
335 -0.1321 -0.02972
336 -0.1165 -0.01585
337 -0.1139 -0.01383
338 -0.1112 -0.01186
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340 0.0485 -0.00000
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350 0.0969 -0.00000
351 0.0993 -0.00000
352 0.1024 -0.00000
353 0.2339 -0.00000
354 0.3618 -0.00000
355 0.3661 -0.00000
356 0.3781 -0.00000
357 0.4032 -0.00000
358 0.4035 -0.00000
359 0.4058 -0.00000
360 0.4938 -0.00000
361 0.7340 -0.00000
362 0.7382 -0.00000
363 0.7878 -0.00000
364 1.5133 0.00000
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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) -37.64363
E6 (eV) : -19.8890
E8 (eV) : -17.7547
% 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 385154.22542384430.13595************ -196.47328 295.75829 131.26900
Hartree395361.07917394779.11066************ -72.31956 206.03672 173.23201
E(xc) -2990.89728 -2991.62115 -3010.60522 -0.47812 0.29620 -0.24759
Local ************************798564.09852 241.82403 -494.63441 -313.25610
n-local 309.09636 309.85791 245.97689 -0.82546 0.70428 -0.91132
augment 3336.00949 3337.46217 3450.04338 1.28397 -0.82199 0.52171
Kinetic 9853.81217 9860.28638 10172.01953 25.39579 -6.12678 10.32361
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61313 -39.55240 -26.56503 -0.00028 -0.02005 -0.03351
-------------------------------------------------------------------------------------
Total -65.74533 -63.59705 2.17138 -1.59293 1.19226 0.89781
in kB -34.05983 -32.94689 1.12490 -0.82523 0.61766 0.46512
external pressure = -21.96 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.572E+00 -.501E-01 0.286E+04 0.579E+00 0.533E-01 -.286E+04 -.130E-01 0.246E-02 -.104E+01 0.859E-05 0.511E-04 0.135E-01
-.208E+00 -.151E+00 0.286E+04 0.206E+00 0.164E+00 -.286E+04 0.144E-02 -.166E-01 -.103E+01 -.510E-04 0.101E-04 0.137E-01
-.301E+00 -.410E+00 0.286E+04 0.294E+00 0.410E+00 -.286E+04 0.113E-01 0.682E-02 -.104E+01 -.228E-03 -.415E-04 0.136E-01
-.121E+00 -.386E+00 0.286E+04 0.113E+00 0.394E+00 -.286E+04 0.470E-02 -.365E-02 -.109E+01 0.154E-03 -.278E-03 0.136E-01
-.738E+00 -.335E+00 0.286E+04 0.730E+00 0.305E+00 -.286E+04 0.122E-01 0.303E-01 -.105E+01 0.461E-03 0.206E-03 0.136E-01
-.178E+01 -.722E+00 0.286E+04 0.171E+01 0.695E+00 -.286E+04 0.787E-01 0.357E-01 -.107E+01 0.162E-03 0.417E-04 0.132E-01
-.791E+00 -.140E+00 0.286E+04 0.787E+00 0.130E+00 -.286E+04 0.489E-02 0.607E-02 -.108E+01 -.170E-03 0.230E-03 0.132E-01
-.210E+00 -.388E+00 0.286E+04 0.184E+00 0.408E+00 -.286E+04 0.258E-01 -.112E-01 -.105E+01 0.419E-03 0.215E-03 0.138E-01
0.147E+00 0.139E+01 0.286E+04 -.150E+00 -.133E+01 -.286E+04 0.113E-02 -.627E-01 -.108E+01 0.129E-03 -.385E-03 0.132E-01
0.314E+00 0.832E+00 0.286E+04 -.300E+00 -.794E+00 -.286E+04 -.165E-01 -.420E-01 -.106E+01 0.212E-03 -.416E-03 0.137E-01
0.151E+00 0.487E+00 0.286E+04 -.144E+00 -.477E+00 -.286E+04 -.448E-02 -.701E-02 -.110E+01 -.233E-03 -.183E-03 0.133E-01
0.542E+00 0.270E+00 0.286E+04 -.565E+00 -.246E+00 -.286E+04 0.213E-01 -.230E-01 -.107E+01 0.703E-05 -.466E-03 0.137E-01
0.951E+00 -.116E+00 0.286E+04 -.901E+00 0.911E-01 -.286E+04 -.521E-01 0.289E-01 -.107E+01 -.210E-03 0.251E-03 0.130E-01
0.746E+00 -.129E+00 0.286E+04 -.738E+00 0.104E+00 -.286E+04 -.114E-01 0.273E-01 -.106E+01 -.461E-03 0.295E-03 0.135E-01
0.993E+00 0.315E-01 0.286E+04 -.956E+00 -.302E-01 -.286E+04 -.431E-01 0.212E-02 -.106E+01 -.370E-03 0.375E-03 0.136E-01
0.767E+00 0.203E-01 0.286E+04 -.769E+00 -.153E-01 -.286E+04 -.340E-02 -.381E-02 -.972E+00 0.169E-03 0.957E-04 0.141E-01
0.197E+00 -.120E+01 0.105E+04 -.198E+00 0.118E+01 -.105E+04 0.808E-02 0.139E-01 -.447E+00 0.680E-04 -.491E-03 0.458E-01
-.945E+00 -.172E-01 0.106E+04 0.969E+00 0.195E-01 -.106E+04 -.169E-01 -.130E-01 -.426E+00 0.521E-03 0.290E-03 0.458E-01
-.180E+01 -.143E+01 0.105E+04 0.180E+01 0.144E+01 -.105E+04 0.903E-02 -.979E-02 -.437E+00 -.236E-03 0.316E-03 0.458E-01
0.427E+01 -.154E+01 0.105E+04 -.426E+01 0.153E+01 -.105E+04 -.797E-02 0.154E-01 -.411E+00 0.641E-03 -.295E-03 0.461E-01
-.708E+00 0.225E+01 0.106E+04 0.678E+00 -.223E+01 -.106E+04 0.327E-01 -.200E-01 -.439E+00 -.792E-03 0.189E-03 0.459E-01
0.224E+01 0.429E+01 0.105E+04 -.225E+01 -.426E+01 -.105E+04 0.117E-01 -.381E-01 -.415E+00 -.219E-03 0.424E-03 0.462E-01
0.831E+00 0.276E+00 0.106E+04 -.815E+00 -.240E+00 -.106E+04 -.131E-01 -.342E-01 -.427E+00 0.303E-03 0.136E-03 0.463E-01
0.149E+01 0.126E+01 0.105E+04 -.140E+01 -.121E+01 -.105E+04 -.758E-01 -.540E-01 -.480E+00 0.981E-03 0.170E-03 0.463E-01
-.290E+01 -.131E+00 0.106E+04 0.289E+01 0.155E+00 -.106E+04 0.869E-02 -.374E-01 -.440E+00 -.467E-03 0.503E-03 0.454E-01
-.282E+00 -.361E+01 0.106E+04 0.285E+00 0.359E+01 -.106E+04 -.733E-02 0.132E-01 -.460E+00 -.687E-04 -.991E-04 0.459E-01
-.440E+00 -.194E+01 0.106E+04 0.416E+00 0.193E+01 -.106E+04 0.360E-01 0.113E-01 -.404E+00 -.698E-03 -.661E-04 0.457E-01
0.176E+01 -.306E+01 0.106E+04 -.177E+01 0.299E+01 -.106E+04 0.952E-02 0.586E-01 -.463E+00 0.234E-03 -.872E-03 0.460E-01
-.241E+01 0.138E+01 0.106E+04 0.241E+01 -.137E+01 -.106E+04 0.114E-01 -.274E-02 -.476E+00 0.229E-03 0.240E-03 0.456E-01
-.443E-01 0.183E+01 0.106E+04 0.391E-01 -.180E+01 -.106E+04 -.954E-03 -.281E-01 -.448E+00 -.163E-03 -.416E-03 0.457E-01
-.146E+01 0.343E+01 0.106E+04 0.138E+01 -.339E+01 -.106E+04 0.724E-01 -.356E-01 -.465E+00 -.989E-03 0.429E-03 0.456E-01
-.208E+00 -.672E+00 0.106E+04 0.223E+00 0.690E+00 -.106E+04 0.962E-03 -.213E-01 -.443E+00 0.649E-03 -.442E-03 0.460E-01
0.276E-01 0.131E+02 -.758E+03 -.240E+00 -.129E+02 0.758E+03 0.229E+00 -.116E+00 0.167E+00 -.124E-02 -.310E-04 0.458E-01
0.110E+02 -.141E+02 -.772E+03 -.110E+02 0.139E+02 0.772E+03 0.252E-02 0.179E+00 0.232E+00 -.307E-03 -.448E-03 0.457E-01
0.167E+02 0.866E+01 -.786E+03 -.165E+02 -.851E+01 0.786E+03 -.261E+00 -.161E+00 0.115E+00 0.386E-03 -.634E-04 0.461E-01
0.722E+01 -.578E+01 -.779E+03 -.720E+01 0.579E+01 0.779E+03 -.250E-01 -.963E-03 0.462E+00 0.693E-03 -.414E-03 0.463E-01
-.290E+01 0.144E+02 -.774E+03 0.296E+01 -.144E+02 0.773E+03 -.486E-01 -.312E-01 0.541E+00 -.788E-03 -.598E-04 0.465E-01
-.715E+00 -.730E-01 -.787E+03 0.736E+00 0.768E-01 0.787E+03 -.160E-01 0.872E-03 0.484E+00 -.255E-03 0.167E-03 0.462E-01
0.400E+01 0.127E+02 -.777E+03 -.400E+01 -.127E+02 0.776E+03 -.411E-02 -.655E-02 0.459E+00 -.553E-03 0.475E-03 0.463E-01
0.485E+01 -.564E+01 -.780E+03 -.480E+01 0.564E+01 0.779E+03 -.463E-01 0.636E-02 0.537E+00 0.178E-03 -.698E-03 0.464E-01
-.104E+02 -.701E+01 -.777E+03 0.104E+02 0.700E+01 0.777E+03 0.764E-02 0.320E-02 0.476E+00 0.227E-03 0.352E-03 0.461E-01
-.137E+02 0.862E+01 -.755E+03 0.137E+02 -.869E+01 0.754E+03 -.245E-02 0.701E-01 0.543E+00 -.165E-03 0.114E-03 0.463E-01
-.766E+01 -.131E+02 -.750E+03 0.765E+01 0.131E+02 0.749E+03 0.225E-01 -.129E-01 0.431E+00 -.618E-03 0.430E-03 0.458E-01
-.220E+01 0.382E+01 -.777E+03 0.222E+01 -.386E+01 0.776E+03 -.297E-01 0.349E-01 0.544E+00 0.101E-02 0.640E-04 0.466E-01
-.502E+01 -.787E+01 -.782E+03 0.501E+01 0.785E+01 0.782E+03 -.273E-03 0.171E-01 0.473E+00 -.158E-03 0.608E-03 0.460E-01
0.266E+01 0.243E+01 -.782E+03 -.271E+01 -.240E+01 0.781E+03 0.408E-01 -.364E-01 0.535E+00 0.827E-03 0.777E-04 0.466E-01
0.821E+00 -.137E+02 -.772E+03 -.884E+00 0.137E+02 0.772E+03 0.635E-01 -.174E-01 0.552E+00 0.235E-03 -.232E-03 0.463E-01
-.383E+01 0.425E+01 -.790E+03 0.382E+01 -.426E+01 0.789E+03 0.113E-01 0.490E-02 0.396E+00 0.515E-03 -.330E-03 0.465E-01
-.405E+02 0.211E+02 -.243E+04 0.411E+02 -.212E+02 0.243E+04 -.534E+00 0.476E-01 0.112E+01 -.387E-03 -.352E-04 0.147E-01
0.398E+01 0.797E+02 -.256E+04 -.378E+01 -.801E+02 0.256E+04 -.196E+00 0.341E+00 0.985E+00 -.852E-03 -.207E-03 0.141E-01
0.590E+02 0.184E+02 -.244E+04 -.591E+02 -.185E+02 0.244E+04 0.670E-01 0.113E+00 0.209E+01 -.809E-03 -.318E-03 0.126E-01
-.321E+02 0.528E+02 -.260E+04 0.321E+02 -.529E+02 0.260E+04 -.488E-02 0.127E-01 0.692E+00 -.561E-04 -.243E-03 0.141E-01
0.107E+02 -.840E+02 -.253E+04 -.105E+02 0.844E+02 0.253E+04 -.190E+00 -.378E+00 0.821E+00 -.396E-03 0.267E-03 0.141E-01
0.493E+01 -.212E+02 -.263E+04 -.494E+01 0.212E+02 0.263E+04 0.112E-01 0.346E-02 0.928E+00 0.190E-03 -.369E-03 0.140E-01
0.428E+02 -.484E+02 -.259E+04 -.429E+02 0.487E+02 0.259E+04 0.138E+00 -.240E+00 0.746E+00 -.276E-04 -.408E-03 0.140E-01
0.131E+01 0.119E+02 -.263E+04 -.131E+01 -.119E+02 0.263E+04 -.146E-02 0.239E-01 0.947E+00 -.162E-03 -.141E-03 0.142E-01
0.331E+02 0.418E+02 -.260E+04 -.333E+02 -.422E+02 0.260E+04 0.193E+00 0.362E+00 0.121E+01 0.761E-04 0.205E-03 0.138E-01
0.372E+02 0.662E+01 -.260E+04 -.376E+02 -.660E+01 0.260E+04 0.378E+00 -.175E-01 0.107E+01 0.501E-03 -.218E-03 0.140E-01
-.592E+01 0.164E+02 -.263E+04 0.590E+01 -.164E+02 0.263E+04 0.136E-01 0.951E-03 0.973E+00 0.842E-03 0.137E-03 0.140E-01
-.529E+02 0.990E+01 -.258E+04 0.530E+02 -.988E+01 0.258E+04 -.417E-01 -.114E-01 0.827E+00 0.725E-03 -.124E-05 0.141E-01
-.548E+01 0.329E+01 -.263E+04 0.548E+01 -.336E+01 0.263E+04 0.197E-02 0.683E-01 0.985E+00 -.234E-03 0.593E-03 0.138E-01
-.446E+02 -.563E+02 -.257E+04 0.446E+02 0.563E+02 0.257E+04 0.140E-01 0.489E-01 0.537E+00 0.167E-04 0.508E-03 0.138E-01
-.687E+00 -.311E+02 -.262E+04 0.719E+00 0.311E+02 0.262E+04 -.311E-01 0.317E-01 0.961E+00 0.208E-03 0.383E-03 0.138E-01
-.101E+02 -.205E+02 -.262E+04 0.101E+02 0.205E+02 0.262E+04 0.370E-01 0.105E-02 0.979E+00 0.417E-03 -.142E-03 0.140E-01
-.484E+02 0.892E+02 -.279E+03 0.523E+02 -.958E+02 0.278E+03 -.398E+01 0.692E+01 0.784E+00 -.661E-04 0.263E-04 -.133E-02
-.484E+02 -.648E+02 -.256E+03 0.518E+02 0.696E+02 0.252E+03 -.368E+01 -.533E+01 0.367E+01 -.640E-04 -.464E-04 -.127E-02
-.331E+02 0.927E-01 -.316E+03 0.397E+02 0.288E+00 0.317E+03 -.669E+01 -.435E+00 -.183E+01 -.230E-03 -.223E-04 -.134E-02
0.556E+02 -.776E+02 -.326E+03 -.596E+02 0.850E+02 0.328E+03 0.380E+01 -.725E+01 -.172E+01 0.629E-04 -.202E-03 -.134E-02
-.574E+00 0.254E+02 -.170E+04 -.303E+02 -.184E+02 0.172E+04 0.312E+02 -.684E+01 -.206E+02 -.394E-03 -.916E-04 -.834E-02
0.142E+03 0.647E+02 -.187E+04 -.158E+03 -.102E+03 0.186E+04 0.159E+02 0.375E+02 0.568E+01 -.252E-03 0.832E-04 -.825E-02
-.314E+03 0.275E+02 -.142E+04 0.360E+03 -.285E+02 0.141E+04 -.467E+02 0.107E+01 0.115E+02 -.162E-03 -.880E-04 -.785E-02
0.140E+03 -.253E+03 -.141E+04 -.164E+03 0.300E+03 0.143E+04 0.228E+02 -.448E+02 -.151E+02 -.755E-04 -.128E-03 -.787E-02
0.872E+02 0.201E+03 -.145E+04 -.914E+02 -.207E+03 0.145E+04 0.633E+01 0.455E+01 -.270E+01 -.140E-03 -.168E-04 -.786E-02
-----------------------------------------------------------------------------------------------
-.188E+02 0.145E+02 0.196E+02 0.242E-12 -.256E-12 -.296E-11 0.188E+02 -.145E+02 -.214E+02 -.129E-02 -.445E-03 0.187E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08685 6.40181 29.03670 -0.005229 0.005647 -0.025836
9.70142 8.80136 29.03656 -0.000708 -0.003720 -0.029603
8.31604 6.40177 29.03692 0.004505 0.007180 -0.026029
6.92964 8.80193 29.03443 -0.003284 0.004319 -0.047099
12.47236 4.00055 29.03705 0.004071 0.001343 -0.004898
11.08558 1.59990 29.03417 0.004122 0.008166 -0.036004
9.70133 4.00074 29.03453 0.000739 -0.003836 -0.042262
2.77138 1.60040 29.03688 -0.000356 0.008598 -0.012050
15.24478 8.80346 29.03483 -0.002043 -0.000535 -0.035247
13.85875 6.40257 29.03708 -0.002727 -0.003661 -0.004196
12.47329 8.80201 29.03466 0.001850 0.003521 -0.037300
5.54404 6.40236 29.03731 -0.001457 0.000354 -0.009819
8.31705 1.59991 29.03433 -0.001830 0.004203 -0.038406
6.93067 4.00078 29.03722 -0.003705 0.002917 -0.012879
5.54470 1.60000 29.03706 -0.005910 0.003699 -0.008006
4.15789 4.00106 29.03535 -0.005777 0.001274 -0.012048
12.47277 7.19927 2.27600 0.007764 -0.005292 -0.062625
11.08854 4.80155 2.27543 0.007085 -0.010571 -0.067315
9.70168 7.20063 2.27977 0.003890 -0.002965 -0.048044
2.77586 4.79744 2.28518 -0.004426 0.002419 -0.043867
11.08591 9.60123 2.27558 0.001638 -0.001610 -0.064675
4.15635 2.40424 2.28361 0.003345 -0.013650 -0.046772
2.77368 0.00026 2.27467 0.002485 0.002103 -0.070635
1.39318 2.40388 2.28038 0.012028 0.002804 -0.056518
8.31613 4.80204 2.27480 -0.001688 -0.012253 -0.067673
6.93088 7.20101 2.27528 -0.004529 -0.003563 -0.057848
5.53961 4.79828 2.28204 0.011248 -0.000141 -0.057362
4.15785 7.19507 2.27788 0.001023 -0.011127 -0.060362
9.70318 2.39828 2.27530 0.006307 0.010181 -0.061073
8.31690 0.00100 2.27542 -0.006378 -0.007581 -0.067758
6.92466 2.40241 2.27732 -0.008003 0.003503 -0.065316
11.08723 0.00128 2.27444 0.016583 -0.004395 -0.074203
5.53463 3.19848 4.53717 0.015026 -0.004080 0.096887
4.16035 5.58854 4.54358 0.006039 0.017401 0.101923
2.78516 3.20198 4.55119 -0.013024 -0.011794 0.100722
12.47400 5.59666 4.52615 -0.008456 0.003203 0.089826
6.93583 0.79685 4.51967 0.003279 0.000066 0.066760
11.09215 7.99666 4.52333 0.004122 0.004632 0.068364
4.15949 0.79174 4.52371 -0.000947 -0.007431 0.084857
13.86443 7.99720 4.51884 0.002016 0.004313 0.063296
9.70314 5.59274 4.52673 -0.002987 -0.006580 0.071651
8.32170 3.18940 4.51388 -0.006154 0.002412 0.062368
6.93400 5.59952 4.52042 0.009605 0.003019 0.076126
11.09220 3.19309 4.51954 -0.006273 -0.001287 0.071951
8.31563 7.99641 4.52480 -0.007756 0.000893 0.068212
1.38614 0.79766 4.51868 -0.001569 -0.005074 0.067740
5.54221 7.99991 4.51677 0.000754 0.001083 0.059245
9.70414 0.79495 4.52965 0.001750 -0.000479 0.058058
6.95730 3.98682 6.78274 -0.005075 -0.010457 -0.045592
5.55659 1.56628 6.81260 -0.001383 -0.000838 0.010205
4.16095 3.98108 6.87444 -0.021289 0.006905 0.014946
8.32345 1.58520 6.83237 -0.002590 -0.004652 0.009415
5.55919 6.40710 6.81162 -0.013115 0.002528 0.012662
15.24902 8.79157 6.82497 0.000500 0.000402 0.005008
13.85220 6.40393 6.81866 0.003939 -0.001680 0.008798
12.47898 8.78771 6.82201 -0.001426 0.002377 0.004538
2.76725 1.56743 6.81491 0.001855 0.005653 0.014608
12.45630 3.99072 6.81851 0.001805 -0.001433 0.007488
11.08923 1.58717 6.82481 -0.001602 0.000086 0.010033
9.70843 3.98824 6.82701 0.008123 0.002762 0.008040
9.70540 8.78249 6.82324 -0.004119 0.000613 0.001713
8.32338 6.39049 6.83690 0.000712 0.003013 0.022661
6.93344 8.78806 6.82132 0.000403 -0.001155 0.002016
11.08733 6.39075 6.82577 -0.001111 -0.001623 0.000971
7.22800 3.37469 9.60894 -0.054000 0.352780 -0.143475
7.23684 4.91802 9.21077 -0.263597 -0.555030 0.185747
5.17263 4.14073 9.38613 -0.119046 -0.053112 -0.203945
3.78282 4.90254 9.32448 -0.157436 0.141531 0.029577
6.72412 4.21674 9.71593 0.312941 0.187250 -0.590357
4.20189 4.04700 9.12012 -0.082008 -0.105380 0.026051
8.47642 4.50054 11.74490 -0.749120 -0.006291 0.500989
6.46349 5.72634 12.47826 -1.077053 2.113651 0.508654
7.04798 4.50183 12.09261 2.197638 -2.065526 -0.255010
-----------------------------------------------------------------------------------
total drift: -0.000001 0.000163 0.011307
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3904284909 eV
energy without entropy= -455.3920527551 energy(sigma->0) = -455.39096991
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.214 7.202 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.214 7.203 7.793
5 0.375 0.214 7.203 7.792
6 0.375 0.214 7.205 7.794
7 0.375 0.214 7.203 7.792
8 0.375 0.214 7.203 7.792
9 0.375 0.214 7.205 7.794
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.205 7.794
14 0.375 0.214 7.203 7.792
15 0.375 0.214 7.203 7.792
16 0.376 0.213 7.203 7.792
17 0.366 0.275 7.198 7.838
18 0.366 0.274 7.198 7.839
19 0.366 0.275 7.197 7.838
20 0.366 0.274 7.198 7.838
21 0.366 0.275 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.275 7.198 7.839
24 0.365 0.274 7.202 7.841
25 0.366 0.275 7.198 7.839
26 0.366 0.275 7.198 7.839
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.366 0.275 7.196 7.837
30 0.366 0.274 7.196 7.837
31 0.365 0.274 7.202 7.841
32 0.366 0.275 7.196 7.837
33 0.367 0.276 7.197 7.839
34 0.366 0.274 7.197 7.838
35 0.366 0.275 7.194 7.836
36 0.366 0.274 7.198 7.839
37 0.366 0.274 7.199 7.839
38 0.366 0.274 7.198 7.838
39 0.366 0.274 7.199 7.839
40 0.366 0.274 7.199 7.840
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.366 0.275 7.199 7.840
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.199 7.838
46 0.366 0.274 7.198 7.839
47 0.366 0.274 7.199 7.840
48 0.366 0.274 7.200 7.840
49 0.377 0.223 7.215 7.815
50 0.375 0.214 7.210 7.799
51 0.355 0.239 7.167 7.761
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.212 7.803
54 0.376 0.215 7.201 7.793
55 0.376 0.215 7.210 7.801
56 0.376 0.217 7.200 7.793
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.208 7.797
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.200 7.793
62 0.377 0.217 7.204 7.798
63 0.376 0.217 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.146 0.604 0.343 2.092
66 1.118 0.597 0.327 2.042
67 1.134 0.739 0.336 2.208
68 1.175 0.630 0.353 2.157
69 0.147 0.642 0.000 0.789
70 0.147 0.640 0.000 0.787
71 0.155 0.622 0.000 0.777
72 0.154 0.629 0.000 0.784
73 0.521 0.700 0.117 1.338
--------------------------------------------------
tot 29.41 21.48 462.32 513.21
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): 6255.777
User time (sec): 5401.177
System time (sec): 854.600
Elapsed time (sec): 6259.732
Maximum memory used (kb): 221068.
Average memory used (kb): N/A
Minor page faults: 188093
Major page faults: 0
Voluntary context switches: 3448