iterations/neb3_max1_image04_iter25_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 2024.10.15 20:57:35
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
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 2.80 21 2.80
19 2.81
3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 14 2.77 7 2.77 12 2.77 25 2.80 26 2.80
19 2.80
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 2 2.77 3 2.77 6 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 2.80 24 2.80
20 2.81
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 2.80 32 2.80
24 2.81
7 0.667 0.417 0.999- 14 2.77 5 2.77 13 2.77 6 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 2.80 24 2.80
22 2.81
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 32 2.80 30 2.80
28 2.81
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 2.80 28 2.80
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 2.80 28 2.80
27 2.81
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 2.81
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 2.80 31 2.80
27 2.81
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 2.80 21 2.80
22 2.81
16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 14 2.77 15 2.77 10 2.77 27 2.81 22 2.81
20 2.81
17 0.750 0.750 0.078- 38 2.75 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 30 2.78
20 2.78 10 2.80 1 2.80 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 2.80 1 2.80 7 2.80
19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77
23 2.77 3 2.80 1 2.80 2 2.81
20 0.001 0.500 0.079- 36 2.75 34 2.76 22 2.76 27 2.76 24 2.76 35 2.77 28 2.77 18 2.77
17 2.78 16 2.81 5 2.81 10 2.81
21 0.500 1.000 0.078- 39 2.75 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78
22 2.78 2 2.80 15 2.80 11 2.80
22 0.250 0.251 0.079- 33 2.75 39 2.76 20 2.76 24 2.76 35 2.76 27 2.76 31 2.77 23 2.77
21 2.78 16 2.81 8 2.81 15 2.81
23 0.250 0.000 0.078- 46 2.75 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 2.80 8 2.80 4 2.80
24 0.001 0.250 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 35 2.78 29 2.78
32 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 2.80 14 2.80 7 2.80
26 0.250 0.750 0.078- 47 2.75 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 2.80 12 2.80 4 2.80
27 0.250 0.500 0.079- 43 2.75 34 2.76 33 2.76 20 2.76 22 2.76 28 2.77 31 2.77 26 2.78
25 2.78 16 2.81 14 2.81 12 2.81
28 0.000 0.749 0.079- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 34 2.77 30 2.78
32 2.78 12 2.80 10 2.80 9 2.81
29 0.750 0.250 0.078- 42 2.75 44 2.75 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78
31 2.78 6 2.80 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 2.78 17 2.78 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.499 0.250 0.079- 42 2.75 37 2.76 33 2.77 27 2.77 22 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 1.000 0.000 0.078- 46 2.75 47 2.75 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 9 2.80 4 2.80
33 0.333 0.333 0.156- 35 2.75 22 2.75 34 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 2.77 40 2.78
47 2.78 53 2.79 55 2.79 51 2.83
35 0.085 0.334 0.157- 33 2.75 34 2.75 22 2.76 20 2.77 36 2.77 39 2.77 24 2.78 44 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 2.75 19 2.75 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 0.083 0.156- 21 2.75 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 37 2.76 48 2.77 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 2.75 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.333 0.156- 24 2.75 29 2.75 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 2.80 59 2.81
45 0.334 0.833 0.156- 19 2.75 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 2.81
46 0.084 0.083 0.156- 24 2.75 32 2.75 23 2.75 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 2.75 32 2.75 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 29 2.76 42 2.77 47 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.79 52 2.80 54 2.80
49 0.420 0.415 0.234- 66 2.60 60 2.75 52 2.76 62 2.76 42 2.77 33 2.77 43 2.78 53 2.79
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 51 2.79 57 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.236- 68 2.65 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 2.79
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 2.77 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 64 2.77 52 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 46 2.79 51 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 2.79 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 2.80
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 2.76 63 2.77 60 2.77 41 2.81 43 2.81
45 2.81
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 2.77 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 1.61 67 2.21
66 0.396 0.513 0.317- 69 1.01 65 1.61 67 2.22 49 2.60
67 0.251 0.431 0.323- 70 1.01 69 1.57 68 1.58 65 2.21 66 2.22 51 2.71
68 0.086 0.510 0.321- 70 0.97 67 1.58 51 2.65
69 0.385 0.439 0.333- 65 0.99 66 1.01 67 1.57
70 0.168 0.421 0.314- 68 0.97 67 1.01
71 0.529 0.470 0.404-
72 0.284 0.599 0.430-
73 0.403 0.467 0.418-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666658080 0.666795470 0.999319470
0.416753590 0.916694010 0.999314240
0.416758690 0.666789000 0.999332080
0.166715600 0.916759110 0.999229280
0.916666600 0.416680590 0.999323430
0.916582610 0.166640620 0.999210880
0.666733540 0.416712210 0.999231330
0.166660940 0.166708110 0.999317510
0.916612150 0.916963720 0.999243310
0.916624470 0.666903780 0.999330570
0.666731200 0.916773210 0.999234510
0.166689270 0.666871420 0.999346830
0.666946740 0.166648390 0.999220000
0.416859140 0.416713480 0.999341180
0.416875550 0.166662120 0.999328360
0.166720030 0.416752150 0.999251320
0.750164520 0.749786900 0.078448530
0.750173250 0.500134520 0.078423350
0.500147020 0.749962830 0.078610840
0.000723790 0.499595820 0.078831850
0.499950200 0.999993830 0.078428540
0.249651180 0.250534190 0.078762920
0.250242080 0.000064420 0.078391360
0.000632700 0.250482640 0.078627570
0.500060910 0.500196830 0.078404000
0.250230210 0.750003250 0.078423850
0.249769600 0.499701910 0.078708790
0.000473670 0.749225790 0.078535440
0.750415640 0.249751930 0.078421100
0.750175110 0.000156750 0.078427940
0.499381740 0.250300090 0.078507860
0.999992030 0.000188560 0.078388950
0.332723280 0.333162050 0.156168790
0.084294420 0.582051390 0.156397990
0.084517640 0.333503270 0.156623970
0.833736980 0.582911430 0.155798470
0.584146220 0.083024900 0.155582510
0.584104250 0.832893450 0.155702730
0.333991480 0.082513010 0.155712350
0.834135170 0.832922940 0.155559730
0.584011830 0.582498740 0.155822420
0.584522360 0.332216790 0.155399530
0.333889670 0.583169850 0.155623920
0.834246100 0.332584750 0.155575000
0.333661880 0.832861860 0.155757160
0.083534190 0.083103090 0.155543300
0.083355990 0.833193620 0.155496010
0.833935900 0.082824700 0.155924900
0.419961820 0.415274580 0.233517970
0.419677470 0.163162290 0.234458560
0.168132990 0.414607280 0.236465430
0.668271130 0.165116880 0.235139960
0.167862370 0.667247230 0.234456540
0.917661170 0.915658750 0.234884100
0.916052080 0.666932400 0.234672050
0.668011330 0.915244450 0.234776300
0.168046030 0.163292710 0.234523580
0.915814660 0.415645730 0.234648330
0.917623060 0.165308080 0.234873540
0.668040500 0.415394730 0.234950460
0.418109480 0.914709550 0.234817490
0.418021330 0.665571790 0.235309340
0.167807340 0.915283290 0.234756580
0.667315460 0.665606820 0.234905830
0.475937240 0.350907750 0.331028100
0.396323730 0.512572990 0.316637910
0.250548590 0.430934600 0.323091640
0.085772820 0.509643510 0.321028880
0.385420660 0.438689020 0.332983170
0.168268290 0.420654340 0.313924280
0.528541180 0.470075510 0.404302430
0.283607340 0.598658950 0.429861000
0.402756870 0.466542690 0.418161910
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 -0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 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)
0.66665808 0.66679547 0.99931947
0.41675359 0.91669401 0.99931424
0.41675869 0.66678900 0.99933208
0.16671560 0.91675911 0.99922928
0.91666660 0.41668059 0.99932343
0.91658261 0.16664062 0.99921088
0.66673354 0.41671221 0.99923133
0.16666094 0.16670811 0.99931751
0.91661215 0.91696372 0.99924331
0.91662447 0.66690378 0.99933057
0.66673120 0.91677321 0.99923451
0.16668927 0.66687142 0.99934683
0.66694674 0.16664839 0.99922000
0.41685914 0.41671348 0.99934118
0.41687555 0.16666212 0.99932836
0.16672003 0.41675215 0.99925132
0.75016452 0.74978690 0.07844853
0.75017325 0.50013452 0.07842335
0.50014702 0.74996283 0.07861084
0.00072379 0.49959582 0.07883185
0.49995020 0.99999383 0.07842854
0.24965118 0.25053419 0.07876292
0.25024208 0.00006442 0.07839136
0.00063270 0.25048264 0.07862757
0.50006091 0.50019683 0.07840400
0.25023021 0.75000325 0.07842385
0.24976960 0.49970191 0.07870879
0.00047367 0.74922579 0.07853544
0.75041564 0.24975193 0.07842110
0.75017511 0.00015675 0.07842794
0.49938174 0.25030009 0.07850786
0.99999203 0.00018856 0.07838895
0.33272328 0.33316205 0.15616879
0.08429442 0.58205139 0.15639799
0.08451764 0.33350327 0.15662397
0.83373698 0.58291143 0.15579847
0.58414622 0.08302490 0.15558251
0.58410425 0.83289345 0.15570273
0.33399148 0.08251301 0.15571235
0.83413517 0.83292294 0.15555973
0.58401183 0.58249874 0.15582242
0.58452236 0.33221679 0.15539953
0.33388967 0.58316985 0.15562392
0.83424610 0.33258475 0.15557500
0.33366188 0.83286186 0.15575716
0.08353419 0.08310309 0.15554330
0.08335599 0.83319362 0.15549601
0.83393590 0.08282470 0.15592490
0.41996182 0.41527458 0.23351797
0.41967747 0.16316229 0.23445856
0.16813299 0.41460728 0.23646543
0.66827113 0.16511688 0.23513996
0.16786237 0.66724723 0.23445654
0.91766117 0.91565875 0.23488410
0.91605208 0.66693240 0.23467205
0.66801133 0.91524445 0.23477630
0.16804603 0.16329271 0.23452358
0.91581466 0.41564573 0.23464833
0.91762306 0.16530808 0.23487354
0.66804050 0.41539473 0.23495046
0.41810948 0.91470955 0.23481749
0.41802133 0.66557179 0.23530934
0.16780734 0.91528329 0.23475658
0.66731546 0.66560682 0.23490583
0.47593724 0.35090775 0.33102810
0.39632373 0.51257299 0.31663791
0.25054859 0.43093460 0.32309164
0.08577282 0.50964351 0.32102888
0.38542066 0.43868902 0.33298317
0.16826829 0.42065434 0.31392428
0.52854118 0.47007551 0.40430243
0.28360734 0.59865895 0.42986100
0.40275687 0.46654269 0.41816191
position of ions in cartesian coordinates (Angst):
11.08751880 6.40226140 29.03263897
9.70215277 8.80167149 29.03248703
8.31687339 6.40219928 29.03300532
6.93036746 8.80229655 29.03001874
12.47283893 4.00077412 29.03275402
11.08582367 1.60000609 29.02948417
9.70203137 4.00107772 29.03007829
2.77189124 1.60065409 29.03258203
15.24552976 8.80426112 29.03042634
13.85947158 6.40330135 29.03296146
12.47406858 8.80243193 29.03017068
5.54483563 6.40299064 29.03343385
8.31817882 1.60008069 29.02974913
6.93170593 4.00108991 29.03326970
5.54574066 1.60021252 29.03289725
4.15865300 4.00146120 29.03065905
12.47340519 7.19910669 2.27911886
11.08956650 4.80206012 2.27838732
9.70246143 7.20079589 2.28383435
2.77750903 4.79688777 2.29025523
11.08631365 9.60147780 2.27853810
4.15668142 2.40551331 2.28825265
2.77476602 0.00061853 2.27745793
1.39555267 2.40501835 2.28432040
8.31694141 4.80265839 2.27782515
6.93188282 7.20118398 2.27840184
5.53924312 4.79790640 2.28668004
4.15854723 7.19371917 2.28164380
9.70427049 2.39800241 2.27832195
8.31798536 0.00150504 2.27852067
6.92412144 2.40326559 2.28084254
11.08785690 0.00181047 2.27738792
5.53573689 3.19886776 4.53707972
4.16113658 5.58858798 4.54373853
2.78579732 3.20214400 4.55030379
12.47489888 5.59684569 4.52632103
6.93661510 0.79716665 4.52004687
11.09300859 7.99705731 4.52353955
4.16033688 0.79225172 4.52381904
13.86523987 7.99734046 4.51938506
9.70393339 5.59288323 4.52701683
8.32216811 3.18979181 4.51473086
6.93457428 5.59932692 4.52124993
11.09287001 3.19332480 4.51982869
8.31620396 7.99675400 4.52512087
1.38681303 0.79791740 4.51890773
5.54292669 7.99993940 4.51753384
9.70489850 0.79524442 4.52999413
6.95812856 3.98727426 6.78425981
5.55740413 1.56660877 6.81158622
4.16242837 3.98086716 6.86989063
8.32437235 1.58537584 6.83138253
5.55992496 6.40659899 6.81152753
15.24992611 8.79173140 6.82394918
13.85328420 6.40357614 6.81778861
12.47978665 8.78775349 6.82081733
2.76831450 1.56786100 6.81347520
12.45765686 3.99083787 6.81709949
11.08997217 1.58721165 6.82364238
9.70921812 3.98842789 6.82587710
9.70618464 8.78261763 6.82201400
8.32412461 6.39051219 6.83630342
6.93429034 8.78812641 6.82024441
11.08821789 6.39084854 6.82458049
7.22190814 3.36925376 9.61716409
7.23542429 4.92148855 9.19909439
5.16667156 4.13763452 9.38659080
3.77613799 4.89336104 9.32666265
6.70497096 4.21208887 9.67396358
4.19745000 4.03892823 9.12025689
8.46572328 4.51344742 11.74595996
6.46296217 5.74804608 12.48849802
7.05158121 4.47952692 12.14861126
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4765 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4214933E+04 (-0.2538052E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.801386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000068 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211392
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399897.39149623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60391294
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00270481
eigenvalues EBANDS = 2458.80473803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4214.93289949 eV
energy without entropy = 4214.93019469 energy(sigma->0) = 4214.93199789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4320709E+04 (-0.3927728E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.801386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000068 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211392
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399897.39149623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60391294
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00163586
eigenvalues EBANDS = -1861.89995281
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.77613201 eV
energy without entropy = -105.77449615 energy(sigma->0) = -105.77558672
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.3215609E+03 (-0.3006579E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.801386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000068 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211392
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399897.39149623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60391294
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01378167
eigenvalues EBANDS = -2183.47631883
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.33708050 eV
energy without entropy = -427.35086217 energy(sigma->0) = -427.34167439
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8485098E+01 (-0.8387453E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.801386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000068 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211392
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399897.39149623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60391294
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01531975
eigenvalues EBANDS = -2191.96295458
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.82217818 eV
energy without entropy = -435.83749792 energy(sigma->0) = -435.82728476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2849330E+00 (-0.2843010E+00)
number of electron 674.0000014 magnetization 69.8805632
augmentation part 188.3660858 magnetization 53.6108753
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.000321 electrons x Angstroem
Tr[quadrupol] -14399.801386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99787E+01 rms(broyden)= 0.99783E+01
rms(prec ) = 0.10053E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65211392
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399897.39149623
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.60391294
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01525202
eigenvalues EBANDS = -2192.24781986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.10711118 eV
energy without entropy = -436.12236320 energy(sigma->0) = -436.11219519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9707
total energy-change (2. order) : 0.4936766E+02 (-0.1096477E+02)
number of electron 674.0000015 magnetization 67.0198909
augmentation part 199.4091155 magnetization 49.9278377
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.722896 electrons x Angstroem
Tr[quadrupol] -14385.159788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015288 eV
added-field ion interaction 10.938644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71532E+01 rms(broyden)= 0.71526E+01
rms(prec ) = 0.75674E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9284
0.9284
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.57553763
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399039.32582770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.73955995
PAW double counting = 52090.59475826 -50382.63919910
entropy T*S EENTRO = 0.00607264
eigenvalues EBANDS = -2927.09935021
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.73944621 eV
energy without entropy = -386.74551885 energy(sigma->0) = -386.74147042
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10941
total energy-change (2. order) :-0.3232027E+03 (-0.3384035E+02)
number of electron 674.0000013 magnetization 65.3824822
augmentation part 183.6475854 magnetization 46.0683345
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.747753 electrons x Angstroem
Tr[quadrupol] -14408.493322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.966506 eV
added-field ion interaction -121.271702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13454E+02 rms(broyden)= 0.13454E+02
rms(prec ) = 0.17803E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6511
1.1159 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1231.41397459
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399977.85889521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.97950460
PAW double counting = 56262.92225110 -54590.08692283
entropy T*S EENTRO = -0.01018440
eigenvalues EBANDS = -2133.71085981
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -709.94212963 eV
energy without entropy = -709.93194523 energy(sigma->0) = -709.93873483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10182
total energy-change (2. order) : 0.2007173E+03 (-0.1173687E+02)
number of electron 674.0000015 magnetization 62.6443788
augmentation part 196.6272147 magnetization 49.9894295
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 3.045842 electrons x Angstroem
Tr[quadrupol] -14405.321378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.271408 eV
added-field ion interaction 82.439506 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91301E+01 rms(broyden)= 0.91298E+01
rms(prec ) = 0.10692E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6649
1.4727 0.3678 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1435.82028054
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399627.39371229
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.38330206
PAW double counting = 58313.90069933 -56666.50981451
entropy T*S EENTRO = -0.02148328
eigenvalues EBANDS = -2462.81308396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -509.22480979 eV
energy without entropy = -509.20332651 energy(sigma->0) = -509.21764869
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10251
total energy-change (2. order) : 0.1160512E+03 (-0.6917987E+01)
number of electron 674.0000014 magnetization 60.4362710
augmentation part 202.0979690 magnetization 47.8038021
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.615071 electrons x Angstroem
Tr[quadrupol] -14382.056828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011068 eV
added-field ion interaction 11.142216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47265E+01 rms(broyden)= 0.47264E+01
rms(prec ) = 0.57703E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7239
1.7948 0.5618 0.4124 0.1266
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.78333116
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -398974.29293655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.74001810
PAW double counting = 61041.98565696 -59424.28364474
entropy T*S EENTRO = 0.00162666
eigenvalues EBANDS = -2903.51664739
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.17359347 eV
energy without entropy = -393.17522012 energy(sigma->0) = -393.17413569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10191
total energy-change (2. order) :-0.3950962E+01 (-0.4266684E+01)
number of electron 674.0000015 magnetization 58.8125228
augmentation part 200.6428888 magnetization 44.0774778
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -1.493992 electrons x Angstroem
Tr[quadrupol] -14396.155177
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.065299 eV
added-field ion interaction -31.521693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48030E+01 rms(broyden)= 0.48024E+01
rms(prec ) = 0.65986E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6920
1.9702 0.6796 0.1311 0.3395 0.3395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.06519020
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399350.76106942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.00398179
PAW double counting = 61547.49352126 -59923.50360612
entropy T*S EENTRO = -0.02275085
eigenvalues EBANDS = -2495.80882505
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.12455586 eV
energy without entropy = -397.10180502 energy(sigma->0) = -397.11697225
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10235
total energy-change (2. order) : 0.5637244E+01 (-0.2280272E+01)
number of electron 674.0000015 magnetization 56.8425555
augmentation part 200.2683378 magnetization 41.1570782
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.335488 electrons x Angstroem
Tr[quadrupol] -14406.540589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003293 eV
added-field ion interaction 8.079437 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47287E+01 rms(broyden)= 0.47283E+01
rms(prec ) = 0.63412E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6948
2.2849 0.7616 0.4015 0.4015 0.1369 0.1822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.72832642
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399590.05194555
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.45825163
PAW double counting = 62026.70606788 -60403.83891397
entropy T*S EENTRO = 0.01090297
eigenvalues EBANDS = -2291.90900356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.48731185 eV
energy without entropy = -391.49821482 energy(sigma->0) = -391.49094617
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9946
total energy-change (2. order) : 0.1442103E+02 (-0.7993347E+00)
number of electron 674.0000015 magnetization 56.1189044
augmentation part 200.5537581 magnetization 41.7749347
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.807797 electrons x Angstroem
Tr[quadrupol] -14398.824064
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019090 eV
added-field ion interaction 21.864030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28667E+01 rms(broyden)= 0.28666E+01
rms(prec ) = 0.34869E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6415
2.0240 0.7256 0.7256 0.3358 0.3358 0.1346 0.2087
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.49712251
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399444.96359914
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.13415493
PAW double counting = 62845.77714091 -61232.70074331
entropy T*S EENTRO = 0.00118724
eigenvalues EBANDS = -2424.22054935
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.06628388 eV
energy without entropy = -377.06747112 energy(sigma->0) = -377.06667962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9999
total energy-change (2. order) : 0.2400572E+01 (-0.2430257E+00)
number of electron 674.0000015 magnetization 55.4901789
augmentation part 200.9238022 magnetization 39.6167543
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.808394 electrons x Angstroem
Tr[quadrupol] -14396.483128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019119 eV
added-field ion interaction 17.056277 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22488E+01 rms(broyden)= 0.22488E+01
rms(prec ) = 0.28824E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5911
2.0134 0.6743 0.6743 0.3656 0.3656 0.3141 0.1356 0.1854
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.68934124
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399382.38579014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.75432047
PAW double counting = 62257.62242864 -60638.99741832
entropy T*S EENTRO = -0.00461339
eigenvalues EBANDS = -2485.75298267
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.66571183 eV
energy without entropy = -374.66109844 energy(sigma->0) = -374.66417404
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10199
total energy-change (2. order) :-0.2806113E-01 (-0.1233951E+00)
number of electron 674.0000015 magnetization 54.3127441
augmentation part 200.9637027 magnetization 38.6011764
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.749269 electrons x Angstroem
Tr[quadrupol] -14394.374826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016424 eV
added-field ion interaction 24.750989 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14813E+01 rms(broyden)= 0.14813E+01
rms(prec ) = 0.17400E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5734
2.0511 0.6594 0.6594 0.5043 0.3541 0.3541 0.1351 0.2049 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.38674676
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399334.29490983
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.66890572
PAW double counting = 62179.60709439 -60560.10623924
entropy T*S EENTRO = -0.01240807
eigenvalues EBANDS = -2540.35196502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.69377296 eV
energy without entropy = -374.68136489 energy(sigma->0) = -374.68963694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10412
total energy-change (2. order) :-0.3071169E+01 (-0.1025269E+00)
number of electron 674.0000014 magnetization 52.1160689
augmentation part 201.0225383 magnetization 36.1706597
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.705731 electrons x Angstroem
Tr[quadrupol] -14391.288061
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014571 eV
added-field ion interaction 19.101488 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11440E+01 rms(broyden)= 0.11439E+01
rms(prec ) = 0.12326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6093
2.0410 0.7270 0.7270 0.6833 0.6833 0.3456 0.3456 0.1352 0.1940 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.73909961
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399283.04833174
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.57936942
PAW double counting = 62288.31250001 -60670.04171965
entropy T*S EENTRO = -0.00450308
eigenvalues EBANDS = -2584.71035890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.76494202 eV
energy without entropy = -377.76043893 energy(sigma->0) = -377.76344099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.6506770E+01 (-0.1406082E+00)
number of electron 674.0000014 magnetization 49.9970007
augmentation part 200.8219717 magnetization 35.1450812
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.690671 electrons x Angstroem
Tr[quadrupol] -14390.898171
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013956 eV
added-field ion interaction 18.693860 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16745E+01 rms(broyden)= 0.16745E+01
rms(prec ) = 0.20613E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6246
1.7582 1.0606 0.9940 0.7508 0.7508 0.3375 0.3375 0.3450 0.1352 0.2121
0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.33208666
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399299.49611230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.36088594
PAW double counting = 62315.29557539 -60696.91883194
entropy T*S EENTRO = -0.01979977
eigenvalues EBANDS = -2571.23451805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.27171173 eV
energy without entropy = -384.25191196 energy(sigma->0) = -384.26511181
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10787
total energy-change (2. order) :-0.2741739E+01 (-0.1136962E+00)
number of electron 674.0000014 magnetization 48.0555563
augmentation part 200.4659660 magnetization 32.7629456
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.480805 electrons x Angstroem
Tr[quadrupol] -14393.139836
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006763 eV
added-field ion interaction 11.579035 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14583E+01 rms(broyden)= 0.14583E+01
rms(prec ) = 0.18842E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6489
1.7341 1.7341 0.7371 0.7371 0.7591 0.6334 0.3419 0.3419 0.1352 0.2452
0.1961 0.1914
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.22445408
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399373.16749105
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.10661558
PAW double counting = 62167.36145054 -60546.47626538
entropy T*S EENTRO = -0.00829388
eigenvalues EBANDS = -2494.46292265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.01345043 eV
energy without entropy = -387.00515656 energy(sigma->0) = -387.01068581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10701
total energy-change (2. order) :-0.2475713E+01 (-0.8651017E-01)
number of electron 674.0000014 magnetization 44.8504202
augmentation part 200.2380134 magnetization 29.6526330
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.363157 electrons x Angstroem
Tr[quadrupol] -14395.426606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003858 eV
added-field ion interaction 8.745763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10922E+01 rms(broyden)= 0.10922E+01
rms(prec ) = 0.14045E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6779
1.9767 1.9767 0.9574 0.7186 0.7186 0.6833 0.3464 0.3464 0.3341 0.1352
0.2356 0.1996 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.39408752
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399433.18519583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.07852096
PAW double counting = 62149.06976044 -60527.43445607
entropy T*S EENTRO = -0.01172392
eigenvalues EBANDS = -2432.80915910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.48916367 eV
energy without entropy = -389.47743975 energy(sigma->0) = -389.48525569
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11505
total energy-change (2. order) :-0.4500174E+01 (-0.1475951E+00)
number of electron 674.0000014 magnetization 42.0640541
augmentation part 200.1616283 magnetization 27.8948929
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.292925 electrons x Angstroem
Tr[quadrupol] -14397.663719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002510 eV
added-field ion interaction 7.054393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68866E+00 rms(broyden)= 0.68863E+00
rms(prec ) = 0.80544E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6959
2.1286 2.1286 1.0577 0.7339 0.7339 0.7031 0.4640 0.3480 0.3480 0.3461
0.1352 0.2294 0.1999 0.1861
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.70406533
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399478.42361013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.60144434
PAW double counting = 62145.75214047 -60524.32062481
entropy T*S EENTRO = -0.01382849
eigenvalues EBANDS = -2386.69792707
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.98933802 eV
energy without entropy = -393.97550954 energy(sigma->0) = -393.98472853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11153
total energy-change (2. order) :-0.3456174E+01 (-0.8765977E-01)
number of electron 674.0000014 magnetization 39.6094705
augmentation part 200.3094815 magnetization 26.5427750
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.353539 electrons x Angstroem
Tr[quadrupol] -14398.080792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003657 eV
added-field ion interaction 15.897950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62091E+00 rms(broyden)= 0.62089E+00
rms(prec ) = 0.67898E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6926
2.1785 2.1785 0.7688 0.7688 1.0072 0.8658 0.4420 0.4420 0.3436 0.3436
0.3014 0.1352 0.2299 0.1994 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.54647567
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399467.56813777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.07484327
PAW double counting = 62122.85414475 -60502.09523750
entropy T*S EENTRO = -0.02075750
eigenvalues EBANDS = -2406.64584538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.44551213 eV
energy without entropy = -397.42475463 energy(sigma->0) = -397.43859296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11167
total energy-change (2. order) :-0.2248299E+01 (-0.6726479E-01)
number of electron 674.0000015 magnetization 37.0486500
augmentation part 200.4172897 magnetization 25.0192164
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.376530 electrons x Angstroem
Tr[quadrupol] -14398.013874
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004148 eV
added-field ion interaction 19.178671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62570E+00 rms(broyden)= 0.62570E+00
rms(prec ) = 0.69226E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
2.2549 2.2549 0.9639 0.9639 0.8224 0.8224 0.5773 0.5773 0.3448 0.3448
0.3430 0.1352 0.2533 0.2293 0.1994 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.82670581
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399453.47228653
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.64468722
PAW double counting = 62083.90149454 -60463.35817942
entropy T*S EENTRO = -0.02172205
eigenvalues EBANDS = -2424.62351259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.69381070 eV
energy without entropy = -399.67208865 energy(sigma->0) = -399.68657001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11443
total energy-change (2. order) :-0.2310680E+01 (-0.6748835E-01)
number of electron 674.0000014 magnetization 32.4903943
augmentation part 200.4178830 magnetization 21.5140340
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.366039 electrons x Angstroem
Tr[quadrupol] -14398.119069
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003920 eV
added-field ion interaction 19.736444 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67812E+00 rms(broyden)= 0.67811E+00
rms(prec ) = 0.77643E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7556
2.9196 2.2364 1.1907 1.1907 0.7455 0.7455 0.7289 0.7289 0.3459 0.3459
0.4118 0.1352 0.2994 0.2332 0.1850 0.2009 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.38470681
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399449.17861117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.16751135
PAW double counting = 62033.85996584 -60413.09972024
entropy T*S EENTRO = -0.01649962
eigenvalues EBANDS = -2430.53084577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.00449047 eV
energy without entropy = -401.98799085 energy(sigma->0) = -401.99899060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12405
total energy-change (2. order) :-0.3458523E+01 (-0.1481034E+00)
number of electron 674.0000014 magnetization 26.8918485
augmentation part 200.2983816 magnetization 17.4356951
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.289564 electrons x Angstroem
Tr[quadrupol] -14398.638012
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002453 eV
added-field ion interaction 13.885089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76247E+00 rms(broyden)= 0.76246E+00
rms(prec ) = 0.93428E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8771
5.0010 2.1728 1.3929 1.3929 0.7476 0.7476 0.7466 0.6374 0.6374 0.3457
0.3457 0.3711 0.1352 0.3029 0.2292 0.1856 0.2000 0.1955
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.53481792
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399458.42234683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.93861471
PAW double counting = 61934.90837965 -60313.42846212
entropy T*S EENTRO = -0.01469595
eigenvalues EBANDS = -2417.38832345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.46301376 eV
energy without entropy = -405.44831781 energy(sigma->0) = -405.45811511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12886
total energy-change (2. order) :-0.3023410E+01 (-0.1761156E+00)
number of electron 674.0000014 magnetization 22.2338578
augmentation part 200.1244900 magnetization 15.2750057
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.148310 electrons x Angstroem
Tr[quadrupol] -14400.828773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000644 eV
added-field ion interaction 6.669212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73311E+00 rms(broyden)= 0.73310E+00
rms(prec ) = 0.86365E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9413
6.4706 2.2374 1.4886 1.4886 0.7599 0.7599 0.7588 0.6611 0.6611 0.3456
0.3456 0.3891 0.3222 0.1352 0.2543 0.2301 0.1988 0.1853 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.32075095
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399495.67695321
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.71111679
PAW double counting = 61841.88129007 -60220.04833943
entropy T*S EENTRO = -0.02349984
eigenvalues EBANDS = -2374.05979172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.48642407 eV
energy without entropy = -408.46292422 energy(sigma->0) = -408.47859078
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11972
total energy-change (2. order) :-0.2125101E+01 (-0.8460324E-01)
number of electron 674.0000014 magnetization 21.6419719
augmentation part 200.0105434 magnetization 16.8549665
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.038355 electrons x Angstroem
Tr[quadrupol] -14403.170260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction -1.495893 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64056E+00 rms(broyden)= 0.64055E+00
rms(prec ) = 0.71585E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9073
6.6034 2.2541 1.5055 1.5055 0.7610 0.7610 0.6997 0.6874 0.6874 0.3456
0.3456 0.3829 0.3218 0.1352 0.2344 0.2344 0.1982 0.1849 0.1915 0.1059
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.15624622
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399534.41490451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.84932763
PAW double counting = 61755.41858234 -60133.22675523
entropy T*S EENTRO = -0.02175974
eigenvalues EBANDS = -2327.78126364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.61152458 eV
energy without entropy = -410.58976484 energy(sigma->0) = -410.60427133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10720
total energy-change (2. order) :-0.5114898E+00 (-0.3764370E-02)
number of electron 674.0000014 magnetization 21.3212854
augmentation part 199.9914697 magnetization 16.8177974
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.055698 electrons x Angstroem
Tr[quadrupol] -14403.512260
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000091 eV
added-field ion interaction -4.332625 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62067E+00 rms(broyden)= 0.62067E+00
rms(prec ) = 0.68725E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8838
6.6793 2.2625 1.5111 1.5111 0.7611 0.7611 0.7216 0.6804 0.6804 0.3456
0.3456 0.3816 0.3164 0.1352 0.2399 0.2307 0.1989 0.1853 0.1915 0.2107
0.2107
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.31946646
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399540.40815455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.35502045
PAW double counting = 61745.05987771 -60122.81543409
entropy T*S EENTRO = -0.02055019
eigenvalues EBANDS = -2319.02224247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.12301435 eV
energy without entropy = -411.10246415 energy(sigma->0) = -411.11616428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10732
total energy-change (2. order) :-0.1576485E+00 (-0.1244159E-02)
number of electron 674.0000014 magnetization 19.9576232
augmentation part 199.9900027 magnetization 15.6008734
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.081562 electrons x Angstroem
Tr[quadrupol] -14403.689670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction -4.397724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62736E+00 rms(broyden)= 0.62736E+00
rms(prec ) = 0.69758E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8741
6.8192 2.2725 1.5180 1.5180 0.7607 0.7607 0.7358 0.6770 0.6770 0.3747
0.3747 0.3457 0.3457 0.3827 0.3161 0.1352 0.2436 0.2306 0.1986 0.1850
0.1919 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.25426345
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399542.45020111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.21387031
PAW double counting = 61738.48684823 -60116.22083937
entropy T*S EENTRO = -0.01927927
eigenvalues EBANDS = -2316.95432737
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.28066281 eV
energy without entropy = -411.26138354 energy(sigma->0) = -411.27423639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11492
total energy-change (2. order) :-0.4665716E+00 (-0.3662747E-02)
number of electron 674.0000014 magnetization 17.5065937
augmentation part 199.9808585 magnetization 13.7696193
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.129764 electrons x Angstroem
Tr[quadrupol] -14404.321506
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000493 eV
added-field ion interaction -5.448051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61532E+00 rms(broyden)= 0.61532E+00
rms(prec ) = 0.67333E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8793
7.0217 2.2776 1.5297 1.5297 0.7583 0.7583 0.6377 0.6377 0.7132 0.6842
0.6842 0.3457 0.3457 0.3871 0.3234 0.1352 0.2357 0.2357 0.2238 0.2025
0.1926 0.1867 0.1787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.20363849
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399550.01767427
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.76417662
PAW double counting = 61712.65272775 -60090.31664504
entropy T*S EENTRO = -0.01445755
eigenvalues EBANDS = -2308.42800277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.74723443 eV
energy without entropy = -411.73277688 energy(sigma->0) = -411.74241525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12832
total energy-change (2. order) :-0.8985432E+00 (-0.8967136E-02)
number of electron 674.0000014 magnetization 14.7945992
augmentation part 199.9637612 magnetization 12.0264960
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.186640 electrons x Angstroem
Tr[quadrupol] -14405.365861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001019 eV
added-field ion interaction -6.722226 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57191E+00 rms(broyden)= 0.57191E+00
rms(prec ) = 0.60801E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
7.4373 2.2369 1.5406 1.5406 1.2482 1.2482 0.7601 0.7601 0.7159 0.6751
0.6751 0.4247 0.4247 0.3458 0.3458 0.3729 0.3061 0.1352 0.2474 0.2295
0.1993 0.1855 0.1918 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.92893772
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399562.21453234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.89199655
PAW double counting = 61681.07615009 -60058.67342980
entropy T*S EENTRO = -0.00251217
eigenvalues EBANDS = -2295.06139003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.64577764 eV
energy without entropy = -412.64326547 energy(sigma->0) = -412.64494025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12436
total energy-change (2. order) :-0.8304128E+00 (-0.7248231E-02)
number of electron 674.0000014 magnetization 6.9088809
augmentation part 199.9470332 magnetization 4.8074149
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.254591 electrons x Angstroem
Tr[quadrupol] -14406.325372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001896 eV
added-field ion interaction -8.410049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51387E+00 rms(broyden)= 0.51387E+00
rms(prec ) = 0.55883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1420
11.2040 2.4870 2.4870 1.9256 1.2342 1.2342 0.7649 0.7649 0.8966 0.7054
0.7054 0.5549 0.5549 0.3457 0.3457 0.3738 0.1352 0.3204 0.2939 0.2459
0.2294 0.1994 0.1855 0.1917 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.24023683
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399571.47261953
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.10483310
PAW double counting = 61667.81988722 -60045.45472307
entropy T*S EENTRO = 0.01211071
eigenvalues EBANDS = -2284.13491801
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.47619041 eV
energy without entropy = -413.48830113 energy(sigma->0) = -413.48022732
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15023
total energy-change (2. order) :-0.8982469E+00 (-0.2842694E-01)
number of electron 674.0000014 magnetization 4.2206623
augmentation part 199.9744249 magnetization 3.3127874
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.468769 electrons x Angstroem
Tr[quadrupol] -14409.268323
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006429 eV
added-field ion interaction -11.289186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37868E+00 rms(broyden)= 0.37867E+00
rms(prec ) = 0.42775E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2236
14.0811 2.3871 2.3871 1.9125 1.2239 1.2239 0.7673 0.7673 0.8604 0.8604
0.7126 0.5458 0.5458 0.5394 0.3457 0.3457 0.3725 0.1352 0.3052 0.2810
0.2441 0.2294 0.1994 0.1855 0.1917 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.35656781
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399593.05203171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.10827768
PAW double counting = 61664.02001457 -60042.24451841
entropy T*S EENTRO = 0.00445606
eigenvalues EBANDS = -2258.97620566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.37443734 eV
energy without entropy = -414.37889340 energy(sigma->0) = -414.37592269
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13758
total energy-change (2. order) :-0.6425759E+00 (-0.9486406E-02)
number of electron 674.0000014 magnetization 2.8566970
augmentation part 199.9939193 magnetization 2.4810319
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.539058 electrons x Angstroem
Tr[quadrupol] -14410.569135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008501 eV
added-field ion interaction -11.373581 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33171E+00 rms(broyden)= 0.33170E+00
rms(prec ) = 0.35720E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2813
16.2244 2.2302 2.2302 1.9417 1.3893 1.3893 0.9892 0.9892 0.7672 0.7672
0.6269 0.6269 0.5766 0.5766 0.3457 0.3457 0.3732 0.1352 0.3222 0.2953
0.2454 0.2298 0.2371 0.1994 0.1855 0.1918 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.27010008
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399601.76991082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.37278771
PAW double counting = 61646.73325405 -60025.06106084
entropy T*S EENTRO = 0.00271978
eigenvalues EBANDS = -2249.97390552
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.01701324 eV
energy without entropy = -415.01973302 energy(sigma->0) = -415.01791983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13480
total energy-change (2. order) :-0.4653506E+00 (-0.8091063E-02)
number of electron 674.0000014 magnetization 2.3158423
augmentation part 199.9906306 magnetization 2.1346932
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.587755 electrons x Angstroem
Tr[quadrupol] -14411.453629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010107 eV
added-field ion interaction -12.401027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38783E+00 rms(broyden)= 0.38782E+00
rms(prec ) = 0.46262E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3124
17.6713 2.1288 2.1288 1.9847 1.5974 1.5974 1.0354 1.0354 0.7662 0.7662
0.6654 0.6654 0.5490 0.5490 0.3457 0.3457 0.4209 0.3672 0.1352 0.3067
0.2869 0.2450 0.2294 0.1994 0.1917 0.1855 0.1648 0.1819
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.24104882
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399608.34507378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.91227646
PAW double counting = 61638.61088755 -60016.89981973
entropy T*S EENTRO = 0.00695535
eigenvalues EBANDS = -2242.41764089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.48236388 eV
energy without entropy = -415.48931923 energy(sigma->0) = -415.48468233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12346
total energy-change (2. order) :-0.9501019E-01 (-0.5297443E-02)
number of electron 674.0000014 magnetization 2.1450953
augmentation part 199.9785188 magnetization 2.0243731
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.619288 electrons x Angstroem
Tr[quadrupol] -14410.769468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011220 eV
added-field ion interaction -33.391365 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35199E+00 rms(broyden)= 0.35199E+00
rms(prec ) = 0.44138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3454
18.9886 2.1975 2.1975 1.9753 1.6815 1.6815 1.0641 1.0641 0.7659 0.7659
0.7163 0.7163 0.6255 0.5267 0.5267 0.3457 0.3457 0.3731 0.3731 0.1352
0.2997 0.2671 0.2439 0.2294 0.1994 0.1855 0.1918 0.1646 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.24959699
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399605.71073455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.77468864
PAW double counting = 61639.04037134 -60017.26125512
entropy T*S EENTRO = 0.00512290
eigenvalues EBANDS = -2224.08416661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57737407 eV
energy without entropy = -415.58249697 energy(sigma->0) = -415.57908171
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.2924332E+00 (-0.3175023E-02)
number of electron 674.0000014 magnetization 2.0794159
augmentation part 199.9885770 magnetization 1.9614401
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.614568 electrons x Angstroem
Tr[quadrupol] -14409.835165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011050 eV
added-field ion interaction -44.138778 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30583E+00 rms(broyden)= 0.30583E+00
rms(prec ) = 0.37649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3780
20.2978 2.3148 2.3148 1.8593 1.6661 1.6661 1.1924 1.1924 0.7670 0.7670
0.7971 0.7971 0.6532 0.5472 0.5472 0.5127 0.3457 0.3457 0.3753 0.1352
0.3116 0.2939 0.2594 0.2436 0.2294 0.1994 0.1855 0.1918 0.1646 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.50235506
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399593.81686736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38926860
PAW double counting = 61653.68786875 -60032.00698854
entropy T*S EENTRO = 0.00570324
eigenvalues EBANDS = -2225.04014930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.86980723 eV
energy without entropy = -415.87551047 energy(sigma->0) = -415.87170831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11499
total energy-change (2. order) :-0.4898624E+00 (-0.3291690E-02)
number of electron 674.0000014 magnetization 2.3865482
augmentation part 200.0278731 magnetization 2.2352301
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.582185 electrons x Angstroem
Tr[quadrupol] -14408.910877
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009916 eV
added-field ion interaction -47.024087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24452E+00 rms(broyden)= 0.24452E+00
rms(prec ) = 0.29227E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3795
20.8885 2.4199 2.4199 1.8588 1.8588 1.5457 1.2715 1.2715 0.7673 0.7673
0.8320 0.8320 0.5752 0.5752 0.5817 0.5817 0.3457 0.3457 0.3768 0.3306
0.1352 0.2998 0.2750 0.2434 0.2287 0.2287 0.1994 0.1855 0.1918 0.1645
0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.61817997
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399571.18199111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74455793
PAW double counting = 61676.46403802 -60055.01999556
entropy T*S EENTRO = 0.00475490
eigenvalues EBANDS = -2244.39821613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.35966965 eV
energy without entropy = -416.36442456 energy(sigma->0) = -416.36125462
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11011
total energy-change (2. order) :-0.3752823E+00 (-0.1783435E-02)
number of electron 674.0000014 magnetization 2.6702685
augmentation part 200.0502455 magnetization 2.4145183
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.564444 electrons x Angstroem
Tr[quadrupol] -14408.960224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009321 eV
added-field ion interaction -28.750142 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18566E+00 rms(broyden)= 0.18565E+00
rms(prec ) = 0.21357E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3624
21.1243 2.4554 2.4554 1.9924 1.9924 1.4186 1.2980 1.2980 0.7672 0.7672
0.8359 0.8359 0.6139 0.6139 0.5448 0.5448 0.3457 0.3457 0.4244 0.3639
0.1352 0.3110 0.2910 0.2579 0.2447 0.2294 0.1994 0.1918 0.1855 0.1817
0.1645 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.89271943
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399550.50663569
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.25586080
PAW double counting = 61697.19042800 -60075.91357058
entropy T*S EENTRO = 0.00465442
eigenvalues EBANDS = -2283.06741064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73495191 eV
energy without entropy = -416.73960634 energy(sigma->0) = -416.73650339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10501
total energy-change (2. order) :-0.1937779E+00 (-0.8401955E-03)
number of electron 674.0000014 magnetization 2.5666729
augmentation part 200.0633899 magnetization 2.2301402
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.524850 electrons x Angstroem
Tr[quadrupol] -14408.832695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008059 eV
added-field ion interaction -17.337635 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15900E+00 rms(broyden)= 0.15900E+00
rms(prec ) = 0.18631E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3562
21.6215 2.3491 2.3491 2.0659 2.0659 1.3472 1.3472 1.3875 0.8923 0.8923
0.7670 0.7670 0.6977 0.6977 0.5666 0.5052 0.5052 0.3457 0.3457 0.3700
0.3439 0.1352 0.3021 0.2877 0.2513 0.2439 0.2294 0.1994 0.1855 0.1917
0.1696 0.1649 0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.30648890
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399535.31940403
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99838769
PAW double counting = 61710.48627412 -60089.29407219
entropy T*S EENTRO = 0.00380322
eigenvalues EBANDS = -2309.51920986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.92872982 eV
energy without entropy = -416.93253304 energy(sigma->0) = -416.92999756
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10534
total energy-change (2. order) :-0.1024684E+00 (-0.5858084E-03)
number of electron 674.0000014 magnetization 1.9895393
augmentation part 200.0773991 magnetization 1.6696921
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.467152 electrons x Angstroem
Tr[quadrupol] -14407.795122
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006384 eV
added-field ion interaction -25.188353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16894E+00 rms(broyden)= 0.16894E+00
rms(prec ) = 0.21508E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
22.3355 2.2764 2.2764 2.0759 2.0759 1.4499 1.4499 1.4239 0.9791 0.9791
0.7664 0.7664 0.7462 0.7462 0.5201 0.5201 0.5087 0.5087 0.3457 0.3457
0.3689 0.3295 0.1352 0.3004 0.2773 0.2294 0.2443 0.2443 0.1994 0.1855
0.1918 0.1686 0.1647 0.1631
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.45744451
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399519.09064990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82957039
PAW double counting = 61718.11938766 -60096.98259762
entropy T*S EENTRO = 0.00364583
eigenvalues EBANDS = -2317.77700139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.03119819 eV
energy without entropy = -417.03484401 energy(sigma->0) = -417.03241346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11138
total energy-change (2. order) : 0.1870986E-01 (-0.7591827E-03)
number of electron 674.0000014 magnetization 1.4405154
augmentation part 200.1009897 magnetization 1.2270348
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.416729 electrons x Angstroem
Tr[quadrupol] -14406.899799
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005081 eV
added-field ion interaction -26.199707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15733E+00 rms(broyden)= 0.15733E+00
rms(prec ) = 0.20685E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3628
22.6764 2.4753 2.4753 2.0445 2.0445 1.5321 1.4256 1.4256 0.7666 0.7666
0.9343 0.9343 0.8602 0.8602 0.5667 0.5667 0.5510 0.5510 0.3457 0.3457
0.3743 0.3743 0.1352 0.3118 0.2956 0.2714 0.2294 0.2435 0.2435 0.1994
0.1855 0.1918 0.1682 0.1647 0.1629
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.44739449
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399495.90015392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.73397274
PAW double counting = 61721.50505995 -60100.42066490
entropy T*S EENTRO = 0.00272326
eigenvalues EBANDS = -2339.78982228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.01248832 eV
energy without entropy = -417.01521159 energy(sigma->0) = -417.01339608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11334
total energy-change (2. order) :-0.7615785E-02 (-0.7444532E-03)
number of electron 674.0000014 magnetization 1.3439184
augmentation part 200.1215434 magnetization 1.2255260
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.384611 electrons x Angstroem
Tr[quadrupol] -14406.031879
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004328 eV
added-field ion interaction -24.180458 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11135E+00 rms(broyden)= 0.11135E+00
rms(prec ) = 0.13730E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3419
22.6157 2.4836 2.4836 2.0255 2.0255 1.6389 1.4801 1.4801 0.9369 0.9369
0.9050 0.9050 0.7670 0.7670 0.5801 0.5801 0.5254 0.5254 0.4715 0.3457
0.3457 0.3648 0.3410 0.1352 0.3031 0.2911 0.2599 0.2294 0.2458 0.2393
0.1994 0.1855 0.1918 0.1683 0.1647 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.46739627
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399471.24062736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.60893991
PAW double counting = 61724.19073405 -60103.13389175
entropy T*S EENTRO = 0.00215998
eigenvalues EBANDS = -2366.32381754
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02010411 eV
energy without entropy = -417.02226409 energy(sigma->0) = -417.02082410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10943
total energy-change (2. order) :-0.1549458E+00 (-0.4307801E-03)
number of electron 674.0000014 magnetization 1.3314687
augmentation part 200.1310753 magnetization 1.2126422
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.352563 electrons x Angstroem
Tr[quadrupol] -14405.308803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003636 eV
added-field ion interaction -22.165613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84433E-01 rms(broyden)= 0.84432E-01
rms(prec ) = 0.96126E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3318
22.5887 2.4917 2.4917 1.9872 1.9872 1.8224 1.5909 1.5909 1.0635 1.0635
0.7672 0.7672 0.8424 0.8424 0.6489 0.6489 0.5906 0.5344 0.5344 0.3457
0.3457 0.3713 0.3713 0.3158 0.2960 0.1352 0.2730 0.2294 0.2460 0.2418
0.1994 0.1918 0.1855 0.1808 0.1682 0.1648 0.1628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.48293258
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399453.35061217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39583570
PAW double counting = 61727.77648371 -60106.71964877
entropy T*S EENTRO = 0.00186847
eigenvalues EBANDS = -2386.17091175
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17504991 eV
energy without entropy = -417.17691838 energy(sigma->0) = -417.17567273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11645
total energy-change (2. order) :-0.1360167E+00 (-0.5880605E-03)
number of electron 674.0000014 magnetization 1.2581312
augmentation part 200.1420811 magnetization 1.1126440
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.295564 electrons x Angstroem
Tr[quadrupol] -14404.299771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002556 eV
added-field ion interaction -17.700202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61724E-01 rms(broyden)= 0.61722E-01
rms(prec ) = 0.65839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3421
22.7970 3.4048 2.0518 2.0518 2.0506 2.0506 1.5791 1.5791 1.1401 1.1401
0.7669 0.7669 0.8086 0.8086 0.7341 0.7341 0.5832 0.5463 0.5463 0.4836
0.3457 0.3457 0.3635 0.3635 0.1352 0.3054 0.2959 0.2677 0.2294 0.2444
0.2423 0.1994 0.1855 0.1918 0.1687 0.1627 0.1647 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.94942501
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399427.73618397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19250954
PAW double counting = 61734.44894782 -60113.39317600
entropy T*S EENTRO = 0.00158382
eigenvalues EBANDS = -2416.18317520
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.31106665 eV
energy without entropy = -417.31265047 energy(sigma->0) = -417.31159459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11876
total energy-change (2. order) :-0.7930732E-01 (-0.6518594E-03)
number of electron 674.0000014 magnetization 1.0267006
augmentation part 200.1575371 magnetization 0.8632320
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.223802 electrons x Angstroem
Tr[quadrupol] -14403.105109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001465 eV
added-field ion interaction -12.067172 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46084E-01 rms(broyden)= 0.46081E-01
rms(prec ) = 0.47503E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3506
23.0510 4.0755 2.1029 2.1029 2.0222 2.0222 1.5709 1.5709 1.1120 1.1120
0.7667 0.7667 0.9179 0.9179 0.7574 0.7574 0.5977 0.5977 0.5686 0.5686
0.3457 0.3457 0.3813 0.3748 0.1352 0.3162 0.3041 0.2911 0.2647 0.2294
0.2457 0.2411 0.1994 0.1855 0.1918 0.1685 0.1629 0.1647 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.58354484
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399397.21259979
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.03801966
PAW double counting = 61740.92320185 -60119.87746145
entropy T*S EENTRO = 0.00157862
eigenvalues EBANDS = -2452.25566003
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39037397 eV
energy without entropy = -417.39195259 energy(sigma->0) = -417.39090018
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11421
total energy-change (2. order) :-0.3762380E-01 (-0.4528343E-03)
number of electron 674.0000014 magnetization 0.8561559
augmentation part 200.1752020 magnetization 0.7137214
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.168784 electrons x Angstroem
Tr[quadrupol] -14402.090289
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000833 eV
added-field ion interaction -8.093489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42748E-01 rms(broyden)= 0.42746E-01
rms(prec ) = 0.49673E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3478
23.1032 4.3639 2.1134 2.1134 2.0427 2.0427 1.4880 1.4880 1.2328 1.2328
1.0390 1.0390 0.7667 0.7667 0.7936 0.7936 0.6165 0.6165 0.5661 0.5661
0.4768 0.3457 0.3457 0.3619 0.3619 0.1352 0.3138 0.2967 0.2770 0.2597
0.2294 0.2451 0.2410 0.1994 0.1855 0.1918 0.1686 0.1629 0.1646 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.55786012
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399371.72035426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93849619
PAW double counting = 61744.47098392 -60123.45402181
entropy T*S EENTRO = 0.00141109
eigenvalues EBANDS = -2481.63137536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42799777 eV
energy without entropy = -417.42940886 energy(sigma->0) = -417.42846814
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.8226100E-02 (-0.3357296E-03)
number of electron 674.0000014 magnetization 0.8080458
augmentation part 200.1891417 magnetization 0.6769059
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.117413 electrons x Angstroem
Tr[quadrupol] -14401.111908
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -4.929516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49044E-01 rms(broyden)= 0.49043E-01
rms(prec ) = 0.62291E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3704
23.0279 5.1716 2.4731 2.1367 2.1367 2.0341 2.0341 1.3855 1.3855 1.3293
0.7668 0.7668 0.8344 0.8344 0.9093 0.8081 0.8081 0.6071 0.6071 0.5652
0.5652 0.3457 0.3457 0.3898 0.3663 0.3455 0.1352 0.3067 0.2947 0.2705
0.2294 0.2485 0.2442 0.2417 0.1994 0.1855 0.1918 0.1686 0.1629 0.1646
0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.72226332
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399349.42967237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.88929350
PAW double counting = 61749.08491529 -60128.11118381
entropy T*S EENTRO = 0.00146152
eigenvalues EBANDS = -2507.00230365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43622387 eV
energy without entropy = -417.43768539 energy(sigma->0) = -417.43671105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11871
total energy-change (2. order) :-0.3961929E-01 (-0.4953495E-03)
number of electron 674.0000014 magnetization 0.4760150
augmentation part 200.1969143 magnetization 0.3274132
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.047719 electrons x Angstroem
Tr[quadrupol] -14399.839589
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000067 eV
added-field ion interaction -1.861066 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52363E-01 rms(broyden)= 0.52362E-01
rms(prec ) = 0.64090E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4243
23.3005 7.2906 2.5422 2.1508 2.1508 2.2088 2.2088 1.4352 1.4352 1.2681
1.0521 0.7668 0.7668 0.8483 0.8483 0.8587 0.8587 0.6030 0.6030 0.5673
0.5673 0.5263 0.3457 0.3457 0.3731 0.3731 0.1352 0.3282 0.3038 0.2941
0.2684 0.2294 0.2452 0.2430 0.2410 0.1994 0.1855 0.1918 0.1686 0.1629
0.1646 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.79104971
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399323.68965797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.82297034
PAW double counting = 61758.85801357 -60137.95276562
entropy T*S EENTRO = 0.00135892
eigenvalues EBANDS = -2535.71581446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.47584316 eV
energy without entropy = -417.47720209 energy(sigma->0) = -417.47629614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11569
total energy-change (2. order) :-0.1392259E+00 (-0.3876966E-03)
number of electron 674.0000014 magnetization -0.0101094
augmentation part 200.2003993 magnetization -0.1003221
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.006884 electrons x Angstroem
Tr[quadrupol] -14399.031411
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.268491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42204E-01 rms(broyden)= 0.42204E-01
rms(prec ) = 0.49718E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4684
23.8722 8.9801 2.4902 2.4902 2.2910 2.1348 2.1348 1.4777 1.4777 1.1672
1.1672 0.9805 0.9805 0.7668 0.7668 0.8218 0.8218 0.6244 0.6244 0.6167
0.5598 0.5598 0.3457 0.3457 0.4086 0.3628 0.3628 0.1352 0.3108 0.3077
0.2922 0.2678 0.2294 0.2460 0.2415 0.2415 0.1994 0.1855 0.1918 0.1686
0.1629 0.1646 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.38368987
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399307.39559398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66634976
PAW double counting = 61763.54983074 -60142.70174762
entropy T*S EENTRO = 0.00116881
eigenvalues EBANDS = -2553.52776900
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.61506910 eV
energy without entropy = -417.61623791 energy(sigma->0) = -417.61545870
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11412
total energy-change (2. order) :-0.6656349E-01 (-0.3302087E-03)
number of electron 674.0000014 magnetization -0.1495961
augmentation part 200.1999272 magnetization -0.1320542
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.005660 electrons x Angstroem
Tr[quadrupol] -14398.825059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.406541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30816E-01 rms(broyden)= 0.30816E-01
rms(prec ) = 0.34690E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4724
24.0221 9.4648 2.6453 2.6453 2.1323 2.1323 2.2075 1.4964 1.4964 1.1800
1.1800 1.0898 1.0898 0.7668 0.7668 0.8193 0.8193 0.6612 0.6612 0.5573
0.5573 0.5443 0.5443 0.3457 0.3457 0.3877 0.3680 0.3510 0.1352 0.3161
0.3003 0.2923 0.2678 0.2294 0.2454 0.2414 0.2414 0.1994 0.1855 0.1918
0.1686 0.1629 0.1646 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.24563998
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399304.06620744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.59473390
PAW double counting = 61762.23166852 -60141.41178559
entropy T*S EENTRO = 0.00110906
eigenvalues EBANDS = -2556.68579335
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68163259 eV
energy without entropy = -417.68274165 energy(sigma->0) = -417.68200228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10954
total energy-change (2. order) :-0.2498323E-01 (-0.1400107E-03)
number of electron 674.0000014 magnetization -0.2274857
augmentation part 200.1955190 magnetization -0.1750110
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.020303 electrons x Angstroem
Tr[quadrupol] -14398.810306
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction -1.761056 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27951E-01 rms(broyden)= 0.27950E-01
rms(prec ) = 0.31692E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4456
24.0238 7.4317 2.8985 2.3645 2.0464 2.0464 1.4494 1.4494 1.1875 1.1875
1.0253 0.7736 0.7736 0.7392 0.6432 0.6432 0.5679 0.5679 0.4360 0.4360
0.4238 0.3705 0.3705 0.3551 0.3265 0.2980 0.2911 0.2687 0.2582 0.2506
0.2423 0.2423 0.2286 0.1540 0.1937 0.1918 0.1733 0.1621 0.1671 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.89111479
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399305.98448316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58078684
PAW double counting = 61760.72261863 -60139.90027723
entropy T*S EENTRO = 0.00100723
eigenvalues EBANDS = -2553.42638524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70661582 eV
energy without entropy = -417.70762304 energy(sigma->0) = -417.70695156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12004
total energy-change (2. order) : 0.2951032E-01 (-0.2402156E-03)
number of electron 674.0000014 magnetization -0.0728933
augmentation part 200.1804449 magnetization 0.0081890
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.062072 electrons x Angstroem
Tr[quadrupol] -14399.471393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -3.717265 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18468E-01 rms(broyden)= 0.18466E-01
rms(prec ) = 0.21283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4426
23.7537 8.1148 2.9553 2.0694 2.0694 2.0554 1.5769 1.5769 1.2585 1.2585
1.0017 0.7608 0.7608 0.8413 0.6775 0.6775 0.5564 0.5564 0.5445 0.5445
0.5237 0.3798 0.3710 0.3710 0.1375 0.3263 0.3129 0.1622 0.1703 0.1660
0.1648 0.1912 0.1904 0.2987 0.2854 0.2684 0.2607 0.2274 0.2457 0.2417
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.93480464
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399322.50241015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65737356
PAW double counting = 61753.03976921 -60132.15612221
entropy T*S EENTRO = 0.00138477
eigenvalues EBANDS = -2535.06090765
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67710550 eV
energy without entropy = -417.67849027 energy(sigma->0) = -417.67756709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10945
total energy-change (2. order) :-0.2498927E-01 (-0.7888643E-04)
number of electron 674.0000014 magnetization -0.0031725
augmentation part 200.1748897 magnetization 0.0406764
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.071667 electrons x Angstroem
Tr[quadrupol] -14399.512687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -3.436548 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10766E-01 rms(broyden)= 0.10766E-01
rms(prec ) = 0.11683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4428
23.7194 8.8185 2.9692 2.0725 2.0725 1.8883 1.8883 1.4063 1.2923 1.2923
0.9994 0.9994 0.7870 0.7870 0.6963 0.6963 0.6045 0.6045 0.5405 0.4851
0.4851 0.4923 0.3765 0.3765 0.1366 0.3446 0.3383 0.3231 0.1622 0.1703
0.1661 0.1648 0.1904 0.1912 0.2970 0.2901 0.2677 0.2274 0.2491 0.2419
0.2419 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.21548423
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399323.97107920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64657264
PAW double counting = 61752.46013280 -60131.54945888
entropy T*S EENTRO = 0.00130070
eigenvalues EBANDS = -2533.91404938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70209476 eV
energy without entropy = -417.70339546 energy(sigma->0) = -417.70252833
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10996
total energy-change (2. order) :-0.2420621E-01 (-0.5603487E-04)
number of electron 674.0000014 magnetization -0.0353770
augmentation part 200.1725034 magnetization -0.0131660
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.080451 electrons x Angstroem
Tr[quadrupol] -14399.527402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000189 eV
added-field ion interaction -3.377690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82162E-02 rms(broyden)= 0.82156E-02
rms(prec ) = 0.10060E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4488
23.8202 9.5205 2.9669 2.0750 2.0750 1.8890 1.8890 1.4629 1.3487 1.3487
1.1342 0.7918 0.7918 0.8366 0.8366 0.7154 0.7154 0.5708 0.5708 0.5780
0.5103 0.5103 0.1362 0.3811 0.3717 0.3578 0.3578 0.3274 0.1622 0.1703
0.1661 0.1648 0.1906 0.1911 0.3043 0.2983 0.2865 0.2679 0.2274 0.2517
0.2419 0.2419 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.27430255
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399324.60311651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62712834
PAW double counting = 61751.06397090 -60130.13500037
entropy T*S EENTRO = 0.00132500
eigenvalues EBANDS = -2533.36391322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72630097 eV
energy without entropy = -417.72762598 energy(sigma->0) = -417.72674264
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10259
total energy-change (2. order) :-0.3269843E-01 (-0.2470793E-04)
number of electron 674.0000014 magnetization -0.0431714
augmentation part 200.1744999 magnetization -0.0211970
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.084808 electrons x Angstroem
Tr[quadrupol] -14399.499673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000210 eV
added-field ion interaction -3.307568 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76379E-02 rms(broyden)= 0.76377E-02
rms(prec ) = 0.99892E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
23.8258 10.3604 2.9588 2.0742 2.0742 2.0476 2.0476 1.4162 1.4162 1.4185
1.3718 0.9890 0.9890 0.7641 0.7641 0.6753 0.6753 0.6038 0.6038 0.6062
0.4902 0.4902 0.5228 0.3845 0.3701 0.3701 0.1394 0.1621 0.1706 0.1658
0.1648 0.1906 0.1911 0.3204 0.3185 0.3025 0.2866 0.2911 0.2678 0.2272
0.2490 0.2418 0.2418 0.2431
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.34440434
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399323.81513883
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.58969862
PAW double counting = 61749.58366952 -60128.65442208
entropy T*S EENTRO = 0.00137686
eigenvalues EBANDS = -2534.21759017
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75899941 eV
energy without entropy = -417.76037627 energy(sigma->0) = -417.75945836
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10508
total energy-change (2. order) :-0.3038614E-01 (-0.2377509E-04)
number of electron 674.0000014 magnetization -0.0546902
augmentation part 200.1755516 magnetization -0.0364209
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.090489 electrons x Angstroem
Tr[quadrupol] -14399.500968
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000240 eV
added-field ion interaction -3.259162 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66072E-02 rms(broyden)= 0.66070E-02
rms(prec ) = 0.85920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3862
20.8279 8.4677 2.3695 2.3695 1.8592 1.8592 2.1104 1.3176 1.3176 0.9202
0.9202 0.8584 0.8584 0.7659 0.7659 0.6571 0.6571 0.5710 0.5710 0.3989
0.3753 0.3753 0.3499 0.3148 0.2457 0.2457 0.1623 0.1645 0.1668 0.1712
0.1899 0.1899 0.1957 0.2982 0.2871 0.2752 0.2680 0.2428 0.2428 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.39278054
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399323.80442968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55718855
PAW double counting = 61748.21248081 -60127.28140203
entropy T*S EENTRO = 0.00141748
eigenvalues EBANDS = -2534.27642355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78938554 eV
energy without entropy = -417.79080302 energy(sigma->0) = -417.78985804
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9337
total energy-change (2. order) :-0.9178756E-02 (-0.1025359E-04)
number of electron 674.0000014 magnetization -0.0483053
augmentation part 200.1752719 magnetization -0.0286529
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.098526 electrons x Angstroem
Tr[quadrupol] -14399.583375
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000284 eV
added-field ion interaction -3.254672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45803E-02 rms(broyden)= 0.45800E-02
rms(prec ) = 0.56369E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3971
20.8111 9.0256 1.8863 1.8863 2.3849 2.3849 2.1868 1.5733 1.5733 0.9776
0.9776 0.8344 0.8344 0.7851 0.7851 0.6544 0.6544 0.5776 0.5776 0.5236
0.4015 0.3720 0.3720 0.1670 0.1670 0.1624 0.1661 0.1646 0.1906 0.1984
0.3401 0.2645 0.2645 0.3134 0.2979 0.2871 0.2674 0.2611 0.2418 0.2418
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.39722675
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399325.53703371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55091959
PAW double counting = 61747.57200442 -60126.64192920
entropy T*S EENTRO = 0.00145590
eigenvalues EBANDS = -2532.55021037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79856430 eV
energy without entropy = -417.80002020 energy(sigma->0) = -417.79904960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9045
total energy-change (2. order) :-0.5630497E-02 (-0.8687262E-05)
number of electron 674.0000014 magnetization -0.0448498
augmentation part 200.1748127 magnetization -0.0287490
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.105130 electrons x Angstroem
Tr[quadrupol] -14399.532695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000323 eV
added-field ion interaction -5.354812 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38192E-02 rms(broyden)= 0.38189E-02
rms(prec ) = 0.46012E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4030
20.8096 9.4600 1.8903 1.8903 2.5056 2.5056 2.3454 2.0260 1.3158 0.9840
0.9840 0.8460 0.8460 0.8168 0.8168 0.6671 0.6671 0.6046 0.6046 0.5965
0.4094 0.3785 0.3785 0.3625 0.1653 0.1653 0.1624 0.1662 0.1646 0.1988
0.1907 0.2638 0.2638 0.3224 0.3128 0.2979 0.2851 0.2675 0.2629 0.2418
0.2418 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.29704755
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399326.78460866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54661871
PAW double counting = 61747.02328524 -60126.09189076
entropy T*S EENTRO = 0.00146612
eigenvalues EBANDS = -2529.20511533
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80419480 eV
energy without entropy = -417.80566091 energy(sigma->0) = -417.80468350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8469
total energy-change (2. order) :-0.2217816E-02 (-0.5338705E-05)
number of electron 674.0000014 magnetization -0.0264868
augmentation part 200.1747102 magnetization -0.0126995
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.111402 electrons x Angstroem
Tr[quadrupol] -14399.585825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000363 eV
added-field ion interaction -5.674311 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28229E-02 rms(broyden)= 0.28227E-02
rms(prec ) = 0.31904E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4012
20.6554 9.7243 3.0489 2.4076 2.4076 1.7622 1.7622 1.9825 1.2898 1.2898
1.0052 1.0052 0.8171 0.8171 0.8405 0.7098 0.7098 0.6150 0.6150 0.6164
0.4736 0.4010 0.3745 0.3745 0.3530 0.1650 0.1650 0.1624 0.1662 0.1646
0.1988 0.1907 0.2646 0.2646 0.3150 0.3037 0.2955 0.2855 0.2676 0.2583
0.2418 0.2418 0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.97750802
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399328.15159666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54590485
PAW double counting = 61746.57064811 -60125.63804457
entropy T*S EENTRO = 0.00146565
eigenvalues EBANDS = -2527.52130034
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80641261 eV
energy without entropy = -417.80787826 energy(sigma->0) = -417.80690116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7657
total energy-change (2. order) :-0.5132703E-03 (-0.2962684E-05)
number of electron 674.0000014 magnetization -0.0123415
augmentation part 200.1744496 magnetization -0.0032136
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.115507 electrons x Angstroem
Tr[quadrupol] -14399.658277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000390 eV
added-field ion interaction -5.538743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17306E-02 rms(broyden)= 0.17302E-02
rms(prec ) = 0.18788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4054
20.6839 10.1616 3.4624 2.3669 2.3669 1.7924 1.7924 1.8900 1.4145 1.4145
1.0269 1.0269 0.8556 0.8556 0.8237 0.7327 0.7327 0.6134 0.6134 0.6114
0.5414 0.4153 0.1392 0.3911 0.3763 0.3681 0.1583 0.1668 0.1626 0.1646
0.1910 0.1990 0.3346 0.2875 0.2875 0.3136 0.2968 0.2912 0.2416 0.2416
0.2436 0.2553 0.2675 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.11304904
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399329.47293345
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54768958
PAW double counting = 61746.52333334 -60125.58935794
entropy T*S EENTRO = 0.00146626
eigenvalues EBANDS = -2526.33917504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80692588 eV
energy without entropy = -417.80839215 energy(sigma->0) = -417.80741464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6715
total energy-change (2. order) :-0.9762139E-04 (-0.1174733E-05)
number of electron 674.0000014 magnetization -0.0034871
augmentation part 200.1743640 magnetization 0.0020315
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.117347 electrons x Angstroem
Tr[quadrupol] -14399.685166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000403 eV
added-field ion interaction -5.626970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13666E-02 rms(broyden)= 0.13663E-02
rms(prec ) = 0.16260E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2566
12.7606 10.5811 2.9918 2.6212 1.6218 1.6218 1.9223 1.6683 1.6683 1.0405
0.8424 0.8424 0.8216 0.8216 0.6466 0.6466 0.6004 0.6004 0.1011 0.4428
0.3993 0.3993 0.3572 0.3500 0.3295 0.3295 0.1906 0.1620 0.1672 0.1645
0.1645 0.3098 0.2965 0.2739 0.2677 0.2419 0.2419 0.2456 0.2516 0.2571
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.02480940
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399330.10556520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54874410
PAW double counting = 61746.51939562 -60125.58405385
entropy T*S EENTRO = 0.00147054
eigenvalues EBANDS = -2525.62082644
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80702350 eV
energy without entropy = -417.80849404 energy(sigma->0) = -417.80751368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6470
total energy-change (2. order) :-0.3001737E-03 (-0.6200912E-06)
number of electron 674.0000014 magnetization -0.0028322
augmentation part 200.1745894 magnetization -0.0001429
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.118452 electrons x Angstroem
Tr[quadrupol] -14399.698268
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000410 eV
added-field ion interaction -5.679973 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85995E-03 rms(broyden)= 0.85961E-03
rms(prec ) = 0.10341E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2532
12.7336 10.7409 3.0434 2.6255 1.6209 1.6209 1.8416 1.8416 1.8609 1.0793
0.8997 0.8997 0.7971 0.7971 0.6560 0.6560 0.6015 0.6015 0.5457 0.1133
0.4411 0.3981 0.3981 0.1905 0.1620 0.1671 0.1646 0.1646 0.3609 0.3472
0.3183 0.3183 0.3058 0.2952 0.2735 0.2678 0.2541 0.2419 0.2419 0.2463
0.2476
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.97179928
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399330.40379926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54882493
PAW double counting = 61746.42229563 -60125.48586525
entropy T*S EENTRO = 0.00146141
eigenvalues EBANDS = -2525.27104275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80732368 eV
energy without entropy = -417.80878508 energy(sigma->0) = -417.80781081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5687
total energy-change (2. order) :-0.2958429E-03 (-0.4930910E-06)
number of electron 674.0000014 magnetization 0.0016115
augmentation part 200.1746715 magnetization 0.0035814
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.118971 electrons x Angstroem
Tr[quadrupol] -14399.684033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -6.059846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58780E-03 rms(broyden)= 0.58730E-03
rms(prec ) = 0.68765E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2470
12.4728 10.8971 3.0515 2.6420 1.6281 1.6281 1.9354 1.9354 1.8377 1.3122
0.9339 0.9339 0.7863 0.7863 0.7189 0.6733 0.6733 0.6226 0.6226 0.4505
0.1218 0.4010 0.4010 0.3639 0.3606 0.3228 0.3228 0.3294 0.1904 0.1620
0.1648 0.1648 0.1673 0.3009 0.2899 0.2679 0.2722 0.2526 0.2418 0.2418
0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.59192188
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399330.50914210
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54874637
PAW double counting = 61746.43486402 -60125.49794133
entropy T*S EENTRO = 0.00146114
eigenvalues EBANDS = -2524.78653183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80761952 eV
energy without entropy = -417.80908066 energy(sigma->0) = -417.80810657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5012
total energy-change (2. order) :-0.1853698E-03 (-0.2942128E-06)
number of electron 674.0000014 magnetization 0.0005305
augmentation part 200.1746214 magnetization 0.0009459
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.119402 electrons x Angstroem
Tr[quadrupol] -14399.671681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000417 eV
added-field ion interaction -6.438052 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63347E-03 rms(broyden)= 0.63305E-03
rms(prec ) = 0.85214E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2639
13.1201 10.8610 3.2478 2.6739 1.6150 1.6150 1.9718 1.9718 1.8016 1.8016
0.9012 0.9012 0.8803 0.7896 0.7896 0.7439 0.6474 0.6474 0.6409 0.5053
0.1213 0.4257 0.1905 0.1622 0.1646 0.1667 0.1667 0.3940 0.3721 0.3642
0.3371 0.3371 0.3336 0.3239 0.3017 0.2937 0.2675 0.2724 0.2507 0.2416
0.2416 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.21371357
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399330.67604690
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54918389
PAW double counting = 61746.52977125 -60125.59269300
entropy T*S EENTRO = 0.00146241
eigenvalues EBANDS = -2524.24219843
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80780489 eV
energy without entropy = -417.80926730 energy(sigma->0) = -417.80829236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4486
total energy-change (2. order) :-0.2305755E-03 (-0.2058551E-06)
number of electron 674.0000014 magnetization -0.0011426
augmentation part 200.1746142 magnetization -0.0007789
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.120239 electrons x Angstroem
Tr[quadrupol] -14399.662806
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction -6.841929 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56308E-03 rms(broyden)= 0.56261E-03
rms(prec ) = 0.78244E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2697
13.2891 10.8459 3.5480 1.6233 1.6233 2.4897 2.2689 1.9341 1.9341 1.9377
1.0828 0.9035 0.9035 0.7965 0.7965 0.7675 0.6431 0.6431 0.6264 0.6264
0.1198 0.4196 0.4077 0.4077 0.1909 0.1622 0.1646 0.1672 0.1661 0.3641
0.3641 0.3364 0.3364 0.3234 0.3024 0.2961 0.2901 0.2679 0.2719 0.2520
0.2416 0.2416 0.2452 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.80983009
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399330.90390450
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54936378
PAW double counting = 61746.55783788 -60125.62096140
entropy T*S EENTRO = 0.00146302
eigenvalues EBANDS = -2523.61066667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80803546 eV
energy without entropy = -417.80949848 energy(sigma->0) = -417.80852314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3926
total energy-change (2. order) :-0.9143809E-04 (-0.1400651E-06)
number of electron 674.0000014 magnetization -0.0006088
augmentation part 200.1745543 magnetization 0.0001276
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.120985 electrons x Angstroem
Tr[quadrupol] -14399.654210
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000428 eV
added-field ion interaction -7.245308 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43475E-03 rms(broyden)= 0.43415E-03
rms(prec ) = 0.60801E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0881
10.6820 4.4994 3.7172 2.2740 2.2740 2.0169 1.6108 1.6108 1.2159 1.1495
1.0215 1.0215 0.8539 0.7263 0.7263 0.6424 0.6424 0.5986 0.0968 0.4974
0.1696 0.1621 0.1658 0.1647 0.4189 0.3990 0.3832 0.3643 0.3643 0.3313
0.3224 0.3054 0.2900 0.2900 0.2660 0.2713 0.2504 0.2458 0.2411 0.2411
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.40644619
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399331.13883664
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54961539
PAW double counting = 61746.56175159 -60125.62497687
entropy T*S EENTRO = 0.00146338
eigenvalues EBANDS = -2522.97259228
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80812690 eV
energy without entropy = -417.80959028 energy(sigma->0) = -417.80861470
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3136
total energy-change (2. order) :-0.1435014E-04 (-0.5772524E-07)
number of electron 674.0000014 magnetization -0.0015089
augmentation part 200.1745356 magnetization -0.0009540
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.121434 electrons x Angstroem
Tr[quadrupol] -14399.662849
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000431 eV
added-field ion interaction -7.272237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21789E-03 rms(broyden)= 0.21669E-03
rms(prec ) = 0.27662E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0903
10.8113 4.3107 3.8898 2.3223 2.3223 1.6549 1.6549 2.0581 1.3191 1.1910
1.0688 1.0688 0.9468 0.6935 0.6935 0.6854 0.6854 0.6385 0.0936 0.4928
0.4915 0.4192 0.1621 0.1692 0.1658 0.1647 0.3961 0.3695 0.3695 0.3536
0.3324 0.3160 0.3040 0.2913 0.2823 0.2715 0.2659 0.2499 0.2459 0.2412
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.37951369
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399331.34385035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.54991252
PAW double counting = 61746.57388190 -60125.63723836
entropy T*S EENTRO = 0.00146211
eigenvalues EBANDS = -2522.74082510
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80814125 eV
energy without entropy = -417.80960337 energy(sigma->0) = -417.80862862
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3242
total energy-change (2. order) :-0.4965586E-04 (-0.5325131E-07)
number of electron 674.0000014 magnetization -0.0007707
augmentation part 200.1745410 magnetization -0.0000897
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.121844 electrons x Angstroem
Tr[quadrupol] -14399.650018
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000434 eV
added-field ion interaction -7.660289 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17486E-03 rms(broyden)= 0.17338E-03
rms(prec ) = 0.20114E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0925
10.9107 4.0922 4.0922 2.4495 2.4495 2.1247 1.6257 1.6257 1.4384 1.2143
1.0963 1.0963 1.0553 0.7212 0.7212 0.7228 0.6377 0.6377 0.6301 0.0920
0.5015 0.4199 0.1621 0.1688 0.1658 0.1647 0.3955 0.3698 0.3698 0.3579
0.3353 0.3353 0.3158 0.3042 0.2410 0.2410 0.2498 0.2458 0.2888 0.2792
0.2658 0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.99145881
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399331.47776496
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55001760
PAW double counting = 61746.56771462 -60125.63123936
entropy T*S EENTRO = 0.00146412
eigenvalues EBANDS = -2522.21884408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80819091 eV
energy without entropy = -417.80965503 energy(sigma->0) = -417.80867895
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3035
total energy-change (2. order) :-0.3568117E-04 (-0.3833135E-07)
number of electron 674.0000014 magnetization -0.0003592
augmentation part 200.1745236 magnetization 0.0000602
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.122111 electrons x Angstroem
Tr[quadrupol] -14399.635082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000436 eV
added-field ion interaction -8.041451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16628E-03 rms(broyden)= 0.16473E-03
rms(prec ) = 0.20044E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0972
11.0441 4.0131 4.0131 2.6337 2.6337 2.1399 1.6009 1.6009 1.6929 1.2258
1.1349 1.0804 1.0804 0.9018 0.7530 0.7530 0.6329 0.6329 0.6373 0.5465
0.0920 0.5068 0.4218 0.1621 0.1687 0.1657 0.1647 0.3906 0.3682 0.3682
0.3502 0.3345 0.2214 0.3151 0.3041 0.2904 0.2430 0.2443 0.2470 0.2524
0.2804 0.2657 0.2715
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.61029522
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399331.57392523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55015544
PAW double counting = 61746.57262976 -60125.63624083
entropy T*S EENTRO = 0.00146480
eigenvalues EBANDS = -2521.74160808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80822659 eV
energy without entropy = -417.80969139 energy(sigma->0) = -417.80871486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3211
total energy-change (2. order) :-0.4063023E-04 (-0.4429147E-07)
number of electron 674.0000014 magnetization 0.0000360
augmentation part 200.1745193 magnetization 0.0003349
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.121581 electrons x Angstroem
Tr[quadrupol] -14399.859703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000432 eV
added-field ion interaction -3.653510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58000E-03 rms(broyden)= 0.57952E-03
rms(prec ) = 0.84623E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1141
11.1048 4.0853 4.0853 3.6448 2.4398 2.1034 1.5900 1.5900 1.7821 1.4434
1.2242 1.0246 1.0246 1.0259 0.6787 0.6787 0.7429 0.7011 0.6471 0.6102
0.0547 0.5280 0.4299 0.1622 0.1674 0.1648 0.1648 0.4054 0.3713 0.3713
0.2106 0.3637 0.3521 0.3361 0.3138 0.3037 0.2418 0.2463 0.2446 0.2525
0.2894 0.2796 0.2662 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.99824009
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399331.66293926
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55029372
PAW double counting = 61746.57352549 -60125.63728600
entropy T*S EENTRO = 0.00146428
eigenvalues EBANDS = -2526.04056787
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80826722 eV
energy without entropy = -417.80973150 energy(sigma->0) = -417.80875531
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2422
total energy-change (2. order) :-0.2053210E-04 (-0.1038652E-07)
number of electron 674.0000014 magnetization -0.0002312
augmentation part 200.1745061 magnetization -0.0000589
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.121690 electrons x Angstroem
Tr[quadrupol] -14399.952534
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000433 eV
added-field ion interaction -1.841384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22130E-03 rms(broyden)= 0.22013E-03
rms(prec ) = 0.32614E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1400
11.1930 4.5326 3.5273 3.1251 2.3930 2.1145 1.9281 1.5897 1.3651 1.1005
0.9895 0.8723 0.8723 0.8599 0.7742 0.0443 0.6689 0.6401 0.5928 0.5849
0.5144 0.4160 0.1625 0.1665 0.1648 0.2115 0.3756 0.3589 0.3589 0.3451
0.3320 0.3115 0.2946 0.2873 0.2745 0.2695 0.2426 0.2440 0.2537 0.2492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.81036532
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399331.67661916
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55035035
PAW double counting = 61746.57112051 -60125.63488177
entropy T*S EENTRO = 0.00146432
eigenvalues EBANDS = -2527.83908965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80828775 eV
energy without entropy = -417.80975207 energy(sigma->0) = -417.80877586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2319
total energy-change (2. order) :-0.1540084E-04 (-0.6519702E-08)
number of electron 674.0000014 magnetization -0.0002048
augmentation part 200.1745005 magnetization -0.0000066
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.121983 electrons x Angstroem
Tr[quadrupol] -14399.989717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000435 eV
added-field ion interaction -1.117904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25366E-03 rms(broyden)= 0.25261E-03
rms(prec ) = 0.36324E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1497
11.2786 4.9049 3.4218 3.4218 2.3953 2.2321 2.0296 1.5912 1.3579 1.1254
0.9551 0.9551 0.8791 0.8791 0.7927 0.0106 0.7527 0.6512 0.6343 0.5888
0.5583 0.5207 0.4136 0.1757 0.1625 0.1665 0.1648 0.3779 0.3584 0.3479
0.3340 0.3125 0.2984 0.2408 0.2451 0.2451 0.2537 0.2876 0.2682 0.2695
0.2786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53384265
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399331.67658940
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55033129
PAW double counting = 61746.56091704 -60125.62466659
entropy T*S EENTRO = 0.00146230
eigenvalues EBANDS = -2528.56260277
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80830315 eV
energy without entropy = -417.80976546 energy(sigma->0) = -417.80879059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2556
total energy-change (2. order) :-0.1277949E-04 (-0.1210303E-07)
number of electron 674.0000014 magnetization -0.0001763
augmentation part 200.1744917 magnetization -0.0000246
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.122375 electrons x Angstroem
Tr[quadrupol] -14399.992372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000438 eV
added-field ion interaction -1.121495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39347E-03 rms(broyden)= 0.39282E-03
rms(prec ) = 0.57864E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1481
11.2786 5.1678 3.4139 3.4139 2.4795 2.2882 2.0535 1.5958 1.3587 1.1698
1.0046 1.0046 0.8671 0.8671 0.8539 0.0025 0.7733 0.6578 0.6395 0.6395
0.5831 0.5187 0.1757 0.1626 0.1663 0.1648 0.4196 0.4053 0.3601 0.3601
0.3404 0.3404 0.3123 0.2954 0.2407 0.2452 0.2452 0.2539 0.2829 0.2801
0.2678 0.2695
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.53024937
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399331.72273471
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55038888
PAW double counting = 61746.54960534 -60125.61337349
entropy T*S EENTRO = 0.00146153
eigenvalues EBANDS = -2528.51291518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80831593 eV
energy without entropy = -417.80977746 energy(sigma->0) = -417.80880311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2169
total energy-change (2. order) :-0.2494409E-05 (-0.2043461E-08)
number of electron 674.0000014 magnetization -0.0001763
augmentation part 200.1744917 magnetization -0.0000246
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 -0.122483 electrons x Angstroem
Tr[quadrupol] -14399.993500
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000439 eV
added-field ion interaction -1.122484 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.52925994
Ewald energy TEWEN = 349412.45836902
-Hartree energ DENC = -399331.74225932
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.55041650
PAW double counting = 61746.54438817 -60125.60816434
entropy T*S EENTRO = 0.00146244
eigenvalues EBANDS = -2528.49242414
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80831843 eV
energy without entropy = -417.80978086 energy(sigma->0) = -417.80880591
--------------------------------------------------------------------------------------------------------
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 -73.8249 2 -73.8244 3 -73.8273 4 -73.8189 5 -73.8159
6 -73.8014 7 -73.8194 8 -73.8154 9 -73.8041 10 -73.8162
11 -73.8191 12 -73.8190 13 -73.8032 14 -73.8159 15 -73.8164
16 -73.7950 17 -74.3522 18 -74.3452 19 -74.3587 20 -74.3487
21 -74.3506 22 -74.3489 23 -74.3471 24 -74.3217 25 -74.3492
26 -74.3540 27 -74.3458 28 -74.3249 29 -74.3632 30 -74.3572
31 -74.3200 32 -74.3583 33 -74.3550 34 -74.3470 35 -74.3659
36 -74.3515 37 -74.3458 38 -74.3529 39 -74.3523 40 -74.3455
41 -74.3461 42 -74.3571 43 -74.3522 44 -74.3505 45 -74.3470
46 -74.3550 47 -74.3486 48 -74.3415 49 -73.8962 50 -73.8159
51 -74.1575 52 -73.8243 53 -73.8165 54 -73.8423 55 -73.8148
56 -73.8572 57 -73.8201 58 -73.8215 59 -73.8377 60 -73.8502
61 -73.8517 62 -73.8327 63 -73.8587 64 -73.8506 65 -40.9738
66 -40.6317 67 -39.6949 68 -40.6265 69 -77.5877 70 -77.0493
71 -76.2517 72 -76.5487 73 -94.7621
E-fermi : -0.1723 XC(G=0): -5.1695 alpha+bet : -5.3855
Fermi energy: -0.1722634314
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2674 1.00000
2 -22.0753 1.00000
3 -21.3596 1.00000
4 -20.6824 1.00000
5 -10.5031 1.00000
6 -9.7989 1.00000
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299 -0.9330 1.00000
300 -0.9079 1.00000
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316 -0.3979 1.00000
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319 -0.3115 1.00030
320 -0.3097 1.00035
321 -0.3025 1.00071
322 -0.2039 0.93427
323 -0.1930 0.81972
324 -0.1513 0.17800
325 -0.1475 0.13206
326 -0.1341 0.02017
327 -0.1329 0.01352
328 -0.1321 0.00903
329 -0.1308 0.00267
330 -0.1292 -0.00425
331 -0.1259 -0.01584
332 -0.1237 -0.02178
333 -0.1222 -0.02534
334 -0.1197 -0.02973
335 -0.0993 -0.02942
336 -0.0850 -0.01666
337 -0.0826 -0.01465
338 -0.0797 -0.01255
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340 0.0837 -0.00000
341 0.0887 -0.00000
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343 0.1002 -0.00000
344 0.1040 -0.00000
345 0.1067 -0.00000
346 0.1072 -0.00000
347 0.1202 -0.00000
348 0.1221 -0.00000
349 0.1264 -0.00000
350 0.1291 -0.00000
351 0.1315 -0.00000
352 0.1349 -0.00000
353 0.2659 -0.00000
354 0.3935 -0.00000
355 0.3980 -0.00000
356 0.4111 -0.00000
357 0.4432 -0.00000
358 0.4434 -0.00000
359 0.4443 -0.00000
360 0.5233 -0.00000
361 0.7660 -0.00000
362 0.7706 -0.00000
363 0.8189 -0.00000
364 1.1485 -0.00000
365 1.8822 0.00000
366 1.8859 0.00000
367 1.8876 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) -37.63636
E6 (eV) : -19.8849
E8 (eV) : -17.7515
% 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 385036.49746384325.02585************ -184.23826 274.82450 121.75940
Hartree395263.73742394692.32276************ -69.04302 198.85301 166.26979
E(xc) -2990.54110 -2991.23828 -3010.32483 -0.46244 0.24905 -0.27144
Local ************************798390.21794 228.19367 -467.53603 -295.55775
n-local 308.82987 309.08782 245.50267 -0.49919 0.41148 -0.78190
augment 3335.89555 3337.39725 3450.18233 1.24400 -0.78695 0.44975
Kinetic 9851.91769 9857.96504 10171.49956 23.89443 -5.24662 9.31134
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60578 -39.54650 -26.56431 -0.00028 -0.02021 -0.03300
-------------------------------------------------------------------------------------
Total -66.17992 -66.14234 0.68138 -0.91110 0.74823 1.14620
in kB -34.28497 -34.26550 0.35299 -0.47200 0.38763 0.59380
external pressure = -22.73 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.592E+00 -.427E-01 0.286E+04 0.602E+00 0.449E-01 -.286E+04 -.138E-01 0.297E-02 -.100E+01 -.392E-03 0.331E-03 -.721E-02
-.230E+00 -.123E+00 0.286E+04 0.228E+00 0.138E+00 -.286E+04 0.173E-02 -.184E-01 -.998E+00 -.413E-04 -.914E-04 -.695E-02
-.253E+00 -.386E+00 0.286E+04 0.246E+00 0.386E+00 -.286E+04 0.117E-01 0.726E-02 -.100E+01 -.183E-03 0.823E-04 -.684E-02
-.916E-01 -.327E+00 0.286E+04 0.824E-01 0.336E+00 -.286E+04 0.534E-02 -.417E-02 -.106E+01 0.217E-03 -.415E-03 -.702E-02
-.847E+00 -.434E+00 0.286E+04 0.837E+00 0.402E+00 -.286E+04 0.184E-01 0.345E-01 -.101E+01 -.107E-03 0.590E-04 -.755E-02
-.206E+01 -.886E+00 0.286E+04 0.198E+01 0.858E+00 -.286E+04 0.902E-01 0.414E-01 -.104E+01 -.112E-03 -.248E-03 -.730E-02
-.774E+00 -.157E+00 0.286E+04 0.770E+00 0.145E+00 -.286E+04 0.544E-02 0.713E-02 -.105E+01 -.508E-03 0.242E-03 -.711E-02
-.297E+00 -.452E+00 0.286E+04 0.268E+00 0.473E+00 -.286E+04 0.312E-01 -.881E-02 -.102E+01 0.282E-03 -.445E-03 -.730E-02
0.154E+00 0.174E+01 0.286E+04 -.157E+00 -.167E+01 -.286E+04 0.112E-02 -.741E-01 -.105E+01 0.534E-04 -.906E-04 -.723E-02
0.284E+00 0.982E+00 0.286E+04 -.269E+00 -.941E+00 -.286E+04 -.168E-01 -.505E-01 -.102E+01 0.116E-03 0.308E-03 -.750E-02
0.136E+00 0.519E+00 0.286E+04 -.129E+00 -.508E+00 -.286E+04 -.518E-02 -.844E-02 -.106E+01 -.229E-03 0.229E-03 -.715E-02
0.545E+00 0.389E+00 0.286E+04 -.570E+00 -.363E+00 -.286E+04 0.216E-01 -.295E-01 -.103E+01 0.459E-03 0.778E-04 -.716E-02
0.122E+01 -.273E+00 0.286E+04 -.116E+01 0.247E+00 -.286E+04 -.610E-01 0.338E-01 -.103E+01 -.381E-03 0.719E-04 -.704E-02
0.861E+00 -.210E+00 0.286E+04 -.851E+00 0.183E+00 -.286E+04 -.177E-01 0.307E-01 -.102E+01 0.119E-03 0.857E-04 -.697E-02
0.109E+01 -.638E-01 0.286E+04 -.105E+01 0.652E-01 -.286E+04 -.504E-01 0.556E-02 -.102E+01 0.210E-03 -.137E-03 -.705E-02
0.743E+00 -.380E-01 0.286E+04 -.747E+00 0.429E-01 -.286E+04 -.366E-02 -.395E-02 -.932E+00 0.495E-03 -.567E-04 -.742E-02
0.721E-01 -.158E+01 0.106E+04 -.711E-01 0.156E+01 -.106E+04 0.117E-01 0.205E-01 -.513E+00 -.473E-03 0.567E-03 -.251E-01
-.640E+00 0.185E+00 0.106E+04 0.665E+00 -.184E+00 -.106E+04 -.192E-01 -.186E-01 -.491E+00 -.830E-03 0.412E-03 -.251E-01
-.179E+01 -.146E+01 0.105E+04 0.178E+01 0.146E+01 -.105E+04 0.969E-02 -.765E-02 -.517E+00 -.542E-03 0.155E-03 -.249E-01
0.494E+01 -.222E+01 0.105E+04 -.493E+01 0.221E+01 -.105E+04 -.239E-01 0.300E-01 -.510E+00 0.267E-03 0.135E-03 -.252E-01
-.107E+01 0.237E+01 0.106E+04 0.104E+01 -.235E+01 -.106E+04 0.392E-01 -.189E-01 -.504E+00 -.117E-03 0.417E-04 -.250E-01
0.193E+01 0.514E+01 0.106E+04 -.194E+01 -.512E+01 -.106E+04 0.204E-01 -.571E-01 -.507E+00 0.695E-03 -.536E-03 -.250E-01
0.112E+01 0.500E+00 0.106E+04 -.110E+01 -.463E+00 -.106E+04 -.182E-01 -.342E-01 -.489E+00 0.296E-03 -.706E-03 -.250E-01
0.250E+01 0.179E+01 0.105E+04 -.241E+01 -.173E+01 -.105E+04 -.103E+00 -.686E-01 -.563E+00 0.415E-04 -.462E-03 -.252E-01
-.298E+01 0.157E+00 0.106E+04 0.297E+01 -.133E+00 -.106E+04 0.552E-02 -.459E-01 -.501E+00 -.320E-03 0.301E-03 -.249E-01
-.114E+00 -.377E+01 0.106E+04 0.115E+00 0.375E+01 -.106E+04 -.130E-01 0.131E-01 -.524E+00 0.511E-03 -.164E-03 -.250E-01
-.133E+01 -.245E+01 0.106E+04 0.130E+01 0.244E+01 -.106E+04 0.570E-01 0.217E-01 -.492E+00 0.888E-03 0.240E-04 -.250E-01
0.170E+01 -.401E+01 0.106E+04 -.171E+01 0.394E+01 -.106E+04 0.108E-01 0.852E-01 -.539E+00 0.505E-03 0.191E-03 -.252E-01
-.225E+01 0.114E+01 0.106E+04 0.224E+01 -.112E+01 -.106E+04 0.678E-02 0.937E-02 -.543E+00 -.713E-03 0.869E-04 -.251E-01
0.763E-01 0.198E+01 0.106E+04 -.813E-01 -.196E+01 -.106E+04 -.838E-02 -.345E-01 -.516E+00 -.348E-03 0.296E-03 -.251E-01
-.231E+01 0.378E+01 0.106E+04 0.222E+01 -.374E+01 -.106E+04 0.949E-01 -.444E-01 -.539E+00 -.137E-04 0.741E-04 -.249E-01
-.252E+00 -.455E+00 0.106E+04 0.268E+00 0.473E+00 -.106E+04 0.651E-02 -.279E-01 -.507E+00 0.170E-03 -.430E-03 -.251E-01
-.681E+00 0.134E+02 -.757E+03 0.472E+00 -.133E+02 0.757E+03 0.229E+00 -.116E+00 0.189E+00 0.610E-03 -.180E-03 -.255E-01
0.109E+02 -.150E+02 -.772E+03 -.109E+02 0.149E+02 0.772E+03 0.265E-02 0.181E+00 0.250E+00 0.632E-03 0.900E-04 -.252E-01
0.173E+02 0.896E+01 -.785E+03 -.171E+02 -.882E+01 0.786E+03 -.256E+00 -.159E+00 0.145E+00 0.520E-03 -.292E-03 -.253E-01
0.774E+01 -.616E+01 -.779E+03 -.773E+01 0.616E+01 0.779E+03 -.255E-01 -.886E-03 0.476E+00 -.374E-03 0.521E-03 -.252E-01
-.323E+01 0.147E+02 -.773E+03 0.328E+01 -.147E+02 0.773E+03 -.488E-01 -.322E-01 0.549E+00 -.276E-03 0.159E-03 -.255E-01
-.745E+00 -.406E-01 -.787E+03 0.766E+00 0.456E-01 0.786E+03 -.174E-01 -.862E-03 0.496E+00 -.512E-03 0.284E-03 -.254E-01
0.399E+01 0.134E+02 -.776E+03 -.399E+01 -.134E+02 0.776E+03 -.444E-02 -.856E-02 0.472E+00 0.399E-03 -.494E-03 -.256E-01
0.488E+01 -.598E+01 -.780E+03 -.483E+01 0.598E+01 0.779E+03 -.465E-01 0.586E-02 0.544E+00 -.210E-03 0.358E-03 -.253E-01
-.104E+02 -.701E+01 -.777E+03 0.104E+02 0.700E+01 0.777E+03 0.727E-02 0.518E-02 0.489E+00 -.694E-03 0.486E-03 -.255E-01
-.141E+02 0.872E+01 -.754E+03 0.141E+02 -.878E+01 0.754E+03 -.362E-02 0.707E-01 0.548E+00 -.532E-03 0.229E-03 -.257E-01
-.818E+01 -.135E+02 -.750E+03 0.817E+01 0.135E+02 0.749E+03 0.244E-01 -.126E-01 0.443E+00 0.435E-03 0.437E-04 -.257E-01
-.175E+01 0.387E+01 -.777E+03 0.177E+01 -.391E+01 0.776E+03 -.281E-01 0.359E-01 0.554E+00 -.593E-03 0.980E-04 -.255E-01
-.496E+01 -.779E+01 -.782E+03 0.495E+01 0.778E+01 0.782E+03 0.241E-02 0.155E-01 0.485E+00 0.225E-03 -.334E-03 -.257E-01
0.297E+01 0.282E+01 -.781E+03 -.302E+01 -.279E+01 0.781E+03 0.426E-01 -.368E-01 0.544E+00 0.303E-03 -.695E-03 -.256E-01
0.756E+00 -.139E+02 -.772E+03 -.818E+00 0.140E+02 0.772E+03 0.632E-01 -.184E-01 0.558E+00 0.500E-03 -.235E-03 -.256E-01
-.380E+01 0.433E+01 -.789E+03 0.380E+01 -.433E+01 0.789E+03 0.106E-01 0.322E-02 0.407E+00 -.427E-03 -.543E-04 -.254E-01
-.417E+02 0.214E+02 -.243E+04 0.423E+02 -.214E+02 0.243E+04 -.547E+00 0.388E-01 0.124E+01 0.808E-04 0.165E-04 -.854E-02
0.380E+01 0.807E+02 -.256E+04 -.360E+01 -.810E+02 0.256E+04 -.194E+00 0.337E+00 0.987E+00 0.244E-03 -.184E-03 -.822E-02
0.595E+02 0.178E+02 -.244E+04 -.596E+02 -.179E+02 0.243E+04 0.498E-01 0.108E+00 0.214E+01 0.470E-03 -.906E-06 -.729E-02
-.326E+02 0.531E+02 -.260E+04 0.326E+02 -.531E+02 0.260E+04 -.721E-02 0.110E-01 0.691E+00 -.344E-03 -.288E-04 -.797E-02
0.109E+02 -.850E+02 -.253E+04 -.107E+02 0.854E+02 0.253E+04 -.191E+00 -.365E+00 0.823E+00 0.306E-03 -.604E-04 -.816E-02
0.495E+01 -.212E+02 -.263E+04 -.496E+01 0.212E+02 0.263E+04 0.947E-02 0.120E-02 0.929E+00 -.181E-03 -.344E-05 -.783E-02
0.429E+02 -.488E+02 -.259E+04 -.431E+02 0.491E+02 0.259E+04 0.137E+00 -.235E+00 0.750E+00 -.387E-04 0.330E-03 -.778E-02
0.122E+01 0.120E+02 -.263E+04 -.122E+01 -.121E+02 0.263E+04 0.374E-03 0.240E-01 0.948E+00 -.242E-03 0.123E-03 -.794E-02
0.336E+02 0.423E+02 -.260E+04 -.338E+02 -.427E+02 0.260E+04 0.190E+00 0.358E+00 0.121E+01 0.378E-03 -.391E-03 -.790E-02
0.379E+02 0.653E+01 -.260E+04 -.382E+02 -.652E+01 0.260E+04 0.373E+00 -.186E-01 0.107E+01 -.692E-04 0.240E-03 -.765E-02
-.583E+01 0.163E+02 -.263E+04 0.581E+01 -.163E+02 0.263E+04 0.171E-01 0.282E-02 0.972E+00 -.282E-03 -.241E-03 -.772E-02
-.533E+02 0.985E+01 -.258E+04 0.533E+02 -.984E+01 0.258E+04 -.359E-01 -.122E-01 0.825E+00 -.505E-03 0.277E-03 -.792E-02
-.544E+01 0.361E+01 -.263E+04 0.544E+01 -.368E+01 0.263E+04 0.316E-02 0.696E-01 0.985E+00 0.156E-03 -.210E-03 -.819E-02
-.452E+02 -.567E+02 -.258E+04 0.452E+02 0.567E+02 0.258E+04 0.198E-01 0.554E-01 0.529E+00 0.563E-04 0.650E-04 -.821E-02
-.654E+00 -.311E+02 -.262E+04 0.686E+00 0.310E+02 0.262E+04 -.320E-01 0.335E-01 0.965E+00 0.266E-03 -.368E-03 -.804E-02
-.998E+01 -.205E+02 -.263E+04 0.994E+01 0.205E+02 0.262E+04 0.373E-01 0.166E-02 0.977E+00 -.324E-03 0.444E-03 -.794E-02
-.490E+02 0.885E+02 -.283E+03 0.529E+02 -.948E+02 0.283E+03 -.401E+01 0.683E+01 0.371E+00 0.207E-04 -.257E-04 0.699E-03
-.497E+02 -.653E+02 -.259E+03 0.532E+02 0.701E+02 0.256E+03 -.379E+01 -.539E+01 0.346E+01 0.225E-04 0.181E-04 0.658E-03
-.323E+02 -.346E+00 -.317E+03 0.389E+02 0.760E+00 0.318E+03 -.668E+01 -.475E+00 -.183E+01 0.116E-03 -.132E-05 0.696E-03
0.558E+02 -.774E+02 -.327E+03 -.598E+02 0.848E+02 0.329E+03 0.380E+01 -.723E+01 -.174E+01 -.596E-04 0.106E-03 0.708E-03
-.382E+01 0.236E+02 -.172E+04 -.279E+02 -.169E+02 0.173E+04 0.322E+02 -.664E+01 -.179E+02 0.146E-03 0.234E-05 0.426E-02
0.143E+03 0.652E+02 -.187E+04 -.159E+03 -.103E+03 0.186E+04 0.156E+02 0.375E+02 0.591E+01 -.416E-04 -.167E-03 0.430E-02
-.310E+03 0.233E+02 -.141E+04 0.355E+03 -.229E+02 0.140E+04 -.464E+02 -.595E+00 0.133E+02 0.112E-03 -.901E-05 0.449E-02
0.136E+03 -.249E+03 -.140E+04 -.158E+03 0.294E+03 0.141E+04 0.214E+02 -.443E+02 -.125E+02 -.172E-04 0.896E-04 0.462E-02
0.923E+02 0.204E+03 -.145E+04 -.957E+02 -.210E+03 0.145E+04 0.498E+01 0.574E+01 -.216E+01 0.816E-04 -.415E-04 0.453E-02
-----------------------------------------------------------------------------------------------
-.170E+02 0.144E+02 0.154E+02 0.639E-12 0.199E-12 -.100E-10 0.170E+02 -.144E+02 -.144E+02 0.371E-03 -.489E-04 -.103E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08752 6.40226 29.03264 -0.004725 0.005482 0.024904
9.70215 8.80167 29.03249 -0.000534 -0.003856 0.020518
8.31687 6.40220 29.03301 0.004511 0.007489 0.024340
6.93037 8.80230 29.03002 -0.003735 0.004602 0.005858
12.47284 4.00077 29.03275 0.008423 0.002701 0.050399
11.08582 1.60001 29.02948 0.012224 0.012966 0.020796
9.70203 4.00108 29.03008 0.001743 -0.004627 0.011831
2.77189 1.60065 29.03258 0.002325 0.011660 0.042108
15.24553 8.80426 29.03043 -0.001917 -0.007663 0.019795
13.85947 6.40330 29.03296 -0.002147 -0.009441 0.051862
12.47407 8.80243 29.03017 0.002359 0.003185 0.017514
5.54484 6.40299 29.03343 -0.002384 -0.003455 0.044219
8.31818 1.60008 29.02975 -0.007781 0.007784 0.017619
6.93171 4.00109 29.03327 -0.007907 0.003940 0.040132
5.54574 1.60021 29.03290 -0.010294 0.006710 0.046950
4.15865 4.00146 29.03066 -0.006907 0.000902 0.046753
12.47341 7.19911 2.27912 0.012293 0.000946 -0.135753
11.08957 4.80206 2.27839 0.004735 -0.016762 -0.140417
9.70246 7.20080 2.28383 0.004330 -0.001078 -0.130807
2.77751 4.79689 2.29026 -0.020779 0.017214 -0.148299
11.08631 9.60148 2.27854 0.007801 -0.000092 -0.137344
4.15668 2.40551 2.28825 0.011456 -0.033102 -0.146321
2.77477 0.00062 2.27746 -0.002850 0.002684 -0.141833
1.39555 2.40502 2.28432 -0.010222 -0.008915 -0.145566
8.31694 4.80266 2.27783 -0.004690 -0.021057 -0.137301
6.93188 7.20118 2.27840 -0.010914 -0.003875 -0.126073
5.53924 4.79791 2.28668 0.032178 0.010307 -0.152893
4.15855 7.19372 2.28164 0.002064 0.008256 -0.139505
9.70427 2.39800 2.27832 0.001419 0.022861 -0.130053
8.31799 0.00151 2.27852 -0.013850 -0.013712 -0.139950
6.92412 2.40327 2.28084 0.008400 -0.001865 -0.144243
11.08786 0.00181 2.27739 0.022932 -0.010629 -0.144746
5.53574 3.19887 4.53708 0.020933 -0.007564 0.125388
4.16114 5.58859 4.54374 0.007486 0.024541 0.130052
2.78580 3.20214 4.55030 -0.017561 -0.016430 0.130776
12.47490 5.59685 4.52632 -0.012646 0.005454 0.110992
6.93662 0.79717 4.52005 0.004819 -0.002121 0.079776
11.09301 7.99706 4.52354 0.003606 0.004209 0.084514
4.16034 0.79225 4.52382 -0.001509 -0.012931 0.103604
13.86524 7.99734 4.51939 0.002153 0.005818 0.074949
9.70393 5.59288 4.52702 -0.004068 -0.006039 0.089108
8.32217 3.18979 4.51473 -0.008042 0.004468 0.075672
6.93457 5.59933 4.52125 0.014862 0.005996 0.093927
11.09287 3.19332 4.51983 -0.008355 -0.001122 0.085600
8.31620 7.99675 4.52512 -0.008233 -0.000523 0.083709
1.38681 0.79792 4.51891 -0.001741 -0.008383 0.081773
5.54293 7.99994 4.51753 0.002307 0.001628 0.068582
9.70490 0.79524 4.52999 0.001657 -0.002038 0.070424
6.95813 3.98727 6.78426 -0.003545 -0.020982 -0.074991
5.55740 1.56661 6.81159 0.000019 -0.006905 0.013359
4.16243 3.98087 6.86989 -0.031573 0.009328 0.057726
8.32437 1.58538 6.83138 -0.003697 -0.008054 0.017142
5.55992 6.40660 6.81153 -0.016615 0.012198 0.013197
15.24993 8.79173 6.82395 -0.000333 -0.001888 0.013250
13.85328 6.40358 6.81779 0.003305 0.001358 0.015803
12.47979 8.78775 6.82082 -0.000683 0.003168 0.013261
2.76831 1.56786 6.81348 -0.000073 0.002665 0.020586
12.45766 3.99084 6.81710 -0.002370 -0.001535 0.013555
11.08997 1.58721 6.82364 0.000336 0.001403 0.018277
9.70922 3.98843 6.82588 0.013436 0.002876 0.016879
9.70618 8.78262 6.82201 -0.004056 0.000465 0.008722
8.32412 6.39051 6.83630 0.004130 0.007552 0.027977
6.93429 8.78813 6.82024 0.000270 -0.000924 0.009898
11.08822 6.39085 6.82458 -0.000762 -0.001895 0.008053
7.22191 3.36925 9.61716 -0.122116 0.548708 -0.210448
7.23542 4.92149 9.19909 -0.271995 -0.629061 0.205923
5.16667 4.13763 9.38659 -0.056448 -0.060017 -0.229257
3.77614 4.89336 9.32666 -0.164022 0.115312 0.014685
6.70497 4.21209 9.67396 0.517354 0.038782 -0.241245
4.19745 4.03893 9.12026 -0.192503 -0.069178 0.018500
8.46572 4.51345 11.74596 -0.768733 -0.282011 0.529330
6.46296 5.74805 12.48850 -0.521536 0.422393 0.128481
7.05158 4.47953 12.14861 1.598984 -0.068283 -0.142004
-----------------------------------------------------------------------------------
total drift: -0.000080 0.000380 -0.008869
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4446735922 eV
energy without entropy= -455.4461360281 energy(sigma->0) = -455.44516107
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.213 7.203 7.791
5 0.375 0.213 7.202 7.790
6 0.375 0.213 7.204 7.792
7 0.375 0.213 7.203 7.790
8 0.375 0.213 7.202 7.790
9 0.375 0.213 7.204 7.792
10 0.375 0.213 7.202 7.790
11 0.375 0.213 7.203 7.791
12 0.375 0.213 7.202 7.790
13 0.375 0.213 7.204 7.792
14 0.375 0.213 7.202 7.790
15 0.375 0.213 7.202 7.790
16 0.375 0.212 7.203 7.790
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.838
20 0.366 0.274 7.198 7.837
21 0.366 0.274 7.197 7.837
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.198 7.838
24 0.365 0.273 7.201 7.840
25 0.366 0.274 7.198 7.838
26 0.366 0.274 7.197 7.838
27 0.366 0.274 7.198 7.838
28 0.365 0.273 7.201 7.839
29 0.366 0.274 7.195 7.836
30 0.366 0.274 7.196 7.836
31 0.365 0.273 7.201 7.839
32 0.366 0.274 7.196 7.836
33 0.367 0.276 7.198 7.841
34 0.366 0.275 7.198 7.839
35 0.367 0.276 7.195 7.838
36 0.366 0.275 7.199 7.840
37 0.366 0.274 7.199 7.840
38 0.366 0.274 7.199 7.839
39 0.366 0.275 7.199 7.840
40 0.366 0.275 7.200 7.841
41 0.366 0.273 7.199 7.838
42 0.367 0.275 7.198 7.841
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.199 7.840
45 0.366 0.274 7.199 7.839
46 0.366 0.275 7.198 7.840
47 0.367 0.275 7.199 7.841
48 0.366 0.275 7.200 7.841
49 0.376 0.223 7.215 7.815
50 0.375 0.214 7.211 7.800
51 0.355 0.239 7.167 7.762
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.804
54 0.376 0.216 7.201 7.793
55 0.376 0.215 7.211 7.802
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.209 7.796
58 0.375 0.214 7.209 7.797
59 0.376 0.215 7.202 7.793
60 0.376 0.217 7.202 7.796
61 0.376 0.216 7.201 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 7.201 7.793
65 1.142 0.598 0.339 2.079
66 1.117 0.596 0.327 2.039
67 1.137 0.752 0.339 2.229
68 1.175 0.629 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 0.155 0.624 0.000 0.779
73 0.522 0.696 0.109 1.326
--------------------------------------------------
tot 29.40 21.47 462.30 513.17
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): 5948.200
User time (sec): 4877.820
System time (sec): 1070.380
Elapsed time (sec): 5951.634
Maximum memory used (kb): 218992.
Average memory used (kb): N/A
Minor page faults: 244761
Major page faults: 0
Voluntary context switches: 3314