iterations/neb2_max1_image04_iter2_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 2024.09.30 19:43:00
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 0.666 0.667 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.80
2 0.417 0.917 1.000- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.79 21 2.79
19 2.80
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.79 26 2.79
19 2.80
4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 2 2.77 9 2.77 3 2.77 32 2.79 26 2.79
23 2.80
5 0.916 0.417 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.80
6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.79 32 2.79
24 2.80
7 0.667 0.417 0.999- 14 2.77 6 2.77 5 2.77 13 2.77 1 2.77 3 2.77 25 2.79 29 2.80
18 2.80
8 0.166 0.167 1.000- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.79 24 2.79
22 2.80
9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79
28 2.80
10 0.916 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.79 28 2.79
20 2.80
11 0.666 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.79 21 2.80
17 2.80
12 0.166 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.79 28 2.79
27 2.80
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.80
14 0.417 0.417 1.000- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.79 21 2.79
22 2.80
16 0.166 0.417 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 12 2.77 14 2.77 27 2.80 20 2.80
22 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.80
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.79 7 2.80
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.000 0.500 0.079- 36 2.76 22 2.76 24 2.76 27 2.76 34 2.77 28 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.80 10 2.80
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 15 2.79 2 2.79 11 2.80
22 0.250 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 35 2.77 23 2.77
21 2.78 16 2.80 8 2.80 15 2.80
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77
32 2.77 8 2.79 2 2.79 4 2.80
24 0.000 0.250 0.078- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.79 5 2.79 6 2.80
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.78 14 2.79 3 2.79 7 2.79
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.250 0.500 0.079- 43 2.76 20 2.76 22 2.77 28 2.77 34 2.77 31 2.77 33 2.77 25 2.78
26 2.78 16 2.80 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 48 2.77 30 2.77 18 2.77 25 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.80
30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.78
28 2.78 9 2.79 13 2.79 11 2.79
31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 33 2.77 25 2.77 30 2.78
29 2.78 15 2.79 14 2.79 13 2.80
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.79 9 2.79 4 2.79
33 0.332 0.333 0.156- 35 2.75 34 2.76 22 2.76 49 2.77 27 2.77 39 2.77 31 2.77 37 2.78
43 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 39 2.77 20 2.78 44 2.78 46 2.78
24 2.79 58 2.79 57 2.79 51 2.81
36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 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 2.76 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 2.79 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.79 57 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 2.81
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 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.76 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 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.333 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.155- 28 2.75 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.81
48 0.834 0.083 0.156- 42 2.76 32 2.76 30 2.77 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.63 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.64 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.917 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 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 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- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79
58 2.80
58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.76 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.80 44 2.81
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.665 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.82
45 2.82
63 0.167 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.478 0.353 0.330- 69 0.98 66 1.57 67 2.22
66 0.398 0.512 0.317- 69 0.99 65 1.57 67 2.21 49 2.63
67 0.251 0.433 0.323- 70 1.01 68 1.59 66 2.21 65 2.22 51 2.71
68 0.086 0.514 0.321- 70 0.98 67 1.59 51 2.64
69 0.390 0.440 0.335- 65 0.98 66 0.99
70 0.167 0.424 0.314- 68 0.98 67 1.01
71 0.532 0.467 0.405-
72 0.286 0.595 0.428-
73 0.405 0.468 0.415-
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
11.086899960 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410080 0.000000000 0.000000000 0.034420552
length of vectors
11.086899960 11.086899960 29.052410080 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666429570 0.666629170 0.999518170
0.416531290 0.916525890 0.999510770
0.416524890 0.666632810 0.999513540
0.166476470 0.916613210 0.999417650
0.916472670 0.416542110 0.999569440
0.916395880 0.166543240 0.999435780
0.666522330 0.416538030 0.999431160
0.166451400 0.166585100 0.999562220
0.916398500 0.916745980 0.999441790
0.916417590 0.666675860 0.999547840
0.666497870 0.916604430 0.999441790
0.166469280 0.666668180 0.999533230
0.666656000 0.166515140 0.999433940
0.416580170 0.416556850 0.999536470
0.416581990 0.166518350 0.999555870
0.166479470 0.416576130 0.999509580
0.749926190 0.749688950 0.078320700
0.749945970 0.499939070 0.078300770
0.499915100 0.749822260 0.078438250
0.000332700 0.499564380 0.078649440
0.499761210 0.999834170 0.078311980
0.249549690 0.250238280 0.078606690
0.249991830 0.999911150 0.078274450
0.000302630 0.250231600 0.078495850
0.499868670 0.499983390 0.078253850
0.249951680 0.749892140 0.078272250
0.249641070 0.499653430 0.078503400
0.000126490 0.749325800 0.078356640
0.750120380 0.249701790 0.078292890
0.749906740 0.999984240 0.078287370
0.499344960 0.250057390 0.078353280
0.999815430 0.000034660 0.078243650
0.332398750 0.332997920 0.156250650
0.083989170 0.582045700 0.156451840
0.084303350 0.333429560 0.156836260
0.833446240 0.582792200 0.155886060
0.583879510 0.082908760 0.155640940
0.583856720 0.832754770 0.155766120
0.333743600 0.082338610 0.155812460
0.833849280 0.832857870 0.155591240
0.583770420 0.582371090 0.155866890
0.584341040 0.332061900 0.155403480
0.333624770 0.583170170 0.155619040
0.834018120 0.332464410 0.155649260
0.333431100 0.832750230 0.155801410
0.083304920 0.083001560 0.155616730
0.083063840 0.833167750 0.155495040
0.833690480 0.082717250 0.155967150
0.419673510 0.415130050 0.233334130
0.419312150 0.163130330 0.234600400
0.167564730 0.414659970 0.236842040
0.667916210 0.165073750 0.235257110
0.167487050 0.667325880 0.234474030
0.917330780 0.915626750 0.234982570
0.915628920 0.666997630 0.234771360
0.667678480 0.915217160 0.234900500
0.167719240 0.163216970 0.234725100
0.915419730 0.415576210 0.234825400
0.917307340 0.165256280 0.235006480
0.667691750 0.415329910 0.235075420
0.417794070 0.914660600 0.234945450
0.417713070 0.665482540 0.235402000
0.167499280 0.915242030 0.234859330
0.666987030 0.665551470 0.235028390
0.478097270 0.352983830 0.329677300
0.398109660 0.512412180 0.317305120
0.251300650 0.432542160 0.322807110
0.085964330 0.514293600 0.320798420
0.390061980 0.440001660 0.334734460
0.167483850 0.424012270 0.314057190
0.532285010 0.466906540 0.404744730
0.286146820 0.594572250 0.428335850
0.404893840 0.467954460 0.414716190
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
11.086899960 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410080 0.000000000 0.000000000 0.034420552
length of vectors
11.086899960 11.086899960 29.052410080 0.104149992 0.104149992 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)
0.66642957 0.66662917 0.99951817
0.41653129 0.91652589 0.99951077
0.41652489 0.66663281 0.99951354
0.16647647 0.91661321 0.99941765
0.91647267 0.41654211 0.99956944
0.91639588 0.16654324 0.99943578
0.66652233 0.41653803 0.99943116
0.16645140 0.16658510 0.99956222
0.91639850 0.91674598 0.99944179
0.91641759 0.66667586 0.99954784
0.66649787 0.91660443 0.99944179
0.16646928 0.66666818 0.99953323
0.66665600 0.16651514 0.99943394
0.41658017 0.41655685 0.99953647
0.41658199 0.16651835 0.99955587
0.16647947 0.41657613 0.99950958
0.74992619 0.74968895 0.07832070
0.74994597 0.49993907 0.07830077
0.49991510 0.74982226 0.07843825
0.00033270 0.49956438 0.07864944
0.49976121 0.99983417 0.07831198
0.24954969 0.25023828 0.07860669
0.24999183 0.99991115 0.07827445
0.00030263 0.25023160 0.07849585
0.49986867 0.49998339 0.07825385
0.24995168 0.74989214 0.07827225
0.24964107 0.49965343 0.07850340
0.00012649 0.74932580 0.07835664
0.75012038 0.24970179 0.07829289
0.74990674 0.99998424 0.07828737
0.49934496 0.25005739 0.07835328
0.99981543 0.00003466 0.07824365
0.33239875 0.33299792 0.15625065
0.08398917 0.58204570 0.15645184
0.08430335 0.33342956 0.15683626
0.83344624 0.58279220 0.15588606
0.58387951 0.08290876 0.15564094
0.58385672 0.83275477 0.15576612
0.33374360 0.08233861 0.15581246
0.83384928 0.83285787 0.15559124
0.58377042 0.58237109 0.15586689
0.58434104 0.33206190 0.15540348
0.33362477 0.58317017 0.15561904
0.83401812 0.33246441 0.15564926
0.33343110 0.83275023 0.15580141
0.08330492 0.08300156 0.15561673
0.08306384 0.83316775 0.15549504
0.83369048 0.08271725 0.15596715
0.41967351 0.41513005 0.23333413
0.41931215 0.16313033 0.23460040
0.16756473 0.41465997 0.23684204
0.66791621 0.16507375 0.23525711
0.16748705 0.66732588 0.23447403
0.91733078 0.91562675 0.23498257
0.91562892 0.66699763 0.23477136
0.66767848 0.91521716 0.23490050
0.16771924 0.16321697 0.23472510
0.91541973 0.41557621 0.23482540
0.91730734 0.16525628 0.23500648
0.66769175 0.41532991 0.23507542
0.41779407 0.91466060 0.23494545
0.41771307 0.66548254 0.23540200
0.16749928 0.91524203 0.23485933
0.66698703 0.66555147 0.23502839
0.47809727 0.35298383 0.32967730
0.39810966 0.51241218 0.31730512
0.25130065 0.43254216 0.32280711
0.08596433 0.51429360 0.32079842
0.39006198 0.44000166 0.33473446
0.16748385 0.42401227 0.31405719
0.53228501 0.46690654 0.40474473
0.28614682 0.59457225 0.42833585
0.40489384 0.46795446 0.41471619
position of ions in cartesian coordinates (Angst):
11.08406343 6.40066465 29.03841176
9.69875616 8.80005726 29.03819677
8.31341542 6.40069960 29.03827724
6.92690744 8.80089567 29.03549141
12.46992116 3.99944449 29.03990127
11.08321356 1.59907108 29.03601813
9.69872412 3.99940532 29.03588391
2.76888619 1.59947300 29.03969152
15.24195397 8.80217046 29.03619273
13.85591442 6.40111295 29.03927374
12.47054601 8.80081137 29.03619273
5.54126996 6.40103921 29.03884929
8.31421673 1.59880128 29.03596467
6.92774473 3.99958602 29.03894342
5.54168899 1.59883210 29.03950703
4.15501016 3.99977113 29.03816220
12.47021983 7.19816621 2.27540509
11.08596317 4.80018349 2.27482608
9.69911089 7.19944619 2.27882020
2.77299876 4.79658589 2.28495578
11.08333324 9.59994480 2.27515176
4.15391583 2.40267211 2.28371379
8.31459184 9.60068392 2.27406142
1.39050158 2.40260797 2.28049362
8.31362685 4.80060903 2.27346294
6.92817883 7.20011714 2.27399750
5.53754936 4.79744091 2.28071297
4.15525247 7.19467941 2.27644924
9.70071899 2.39752098 2.27459715
13.85750361 9.60138570 2.27443678
6.92236825 2.40093529 2.27635162
11.08504579 0.00033279 2.27316661
5.53122900 3.19729186 4.53945796
4.15772074 5.58853334 4.54530301
2.78301289 3.20143626 4.55647134
12.47101449 5.59570088 4.52886574
6.93301428 0.79605153 4.52174441
11.08949545 7.99572575 4.52538119
4.15662187 0.79057721 4.52672748
13.86170948 7.99671567 4.52030051
9.70054925 5.59165758 4.52830881
8.31929918 3.18830463 4.51484563
6.93163911 5.59932998 4.52110817
11.08967528 3.19216934 4.52198613
8.31302649 7.99568216 4.52640645
1.38370831 0.79694255 4.52104106
5.53954422 7.99969100 4.51750567
9.70158189 0.79421274 4.53122160
6.95413088 3.98588654 6.77891883
5.55317668 1.56630190 6.81570703
4.15642020 3.98137305 6.88083207
8.32019828 1.58496172 6.83478603
5.55619980 6.40735414 6.81203567
15.24608567 8.79142414 6.82680999
13.84895423 6.40420244 6.82067383
12.47594505 8.78749144 6.82442565
2.76427154 1.56713378 6.81932986
12.45289290 3.99017036 6.82224382
11.08618463 1.58671429 6.82750463
9.70499221 3.98780551 6.82950750
9.70241633 8.78214761 6.82573156
8.32021219 6.38965524 6.83899544
6.93064616 8.78773023 6.82322957
11.08426975 6.39031708 6.82814117
7.25736481 3.38918731 9.57792011
7.25433326 4.91994452 9.21847847
5.18392099 4.15306956 9.37832454
3.80403877 4.93800904 9.31996725
6.76370534 4.22469223 9.72484280
4.20736750 4.07116951 9.12411827
8.48966370 4.48302043 11.75880987
6.46846269 5.70880747 12.44418877
7.08309964 4.49308207 12.04850482
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333-0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4761 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4219599E+04 (-0.2538433E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14404.950934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004920 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726524
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -400055.24343575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98792561
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00030259
eigenvalues EBANDS = 2457.30059948
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.59932714 eV
energy without entropy = 4219.59902455 energy(sigma->0) = 4219.59922627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4325102E+04 (-0.3926417E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14404.950934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004920 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726524
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -400055.24343575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98792561
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00283241
eigenvalues EBANDS = -1867.79862060
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.50302793 eV
energy without entropy = -105.50019552 energy(sigma->0) = -105.50208380
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3213800E+03 (-0.3008314E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14404.950934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004920 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726524
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -400055.24343575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98792561
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01474912
eigenvalues EBANDS = -2189.19623241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.88305821 eV
energy without entropy = -426.89780734 energy(sigma->0) = -426.88797459
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.8517871E+01 (-0.8416211E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14404.950934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004920 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726524
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -400055.24343575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98792561
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01519121
eigenvalues EBANDS = -2197.71454593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.40092965 eV
energy without entropy = -435.41612086 energy(sigma->0) = -435.40599338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11176
total energy-change (2. order) :-0.2767399E+00 (-0.2760874E+00)
number of electron 674.0000014 magnetization 69.8812295
augmentation part 188.3741531 magnetization 53.6086212
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14404.950934
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10112E+02 rms(broyden)= 0.10112E+02
rms(prec ) = 0.10186E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726524
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -400055.24343575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.98792561
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01519164
eigenvalues EBANDS = -2197.99128629
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.67766958 eV
energy without entropy = -435.69286122 energy(sigma->0) = -435.68273346
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4795468E+02 (-0.1089239E+02)
number of electron 674.0000015 magnetization 66.9603319
augmentation part 199.4904441 magnetization 50.8076330
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.793273 electrons x Angstroem
Tr[quadrupol] -14390.756410
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018410 eV
added-field ion interaction 19.075117 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72136E+01 rms(broyden)= 0.72130E+01
rms(prec ) = 0.76780E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9318
0.9318
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.70889305
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399199.68627787
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.13590333
PAW double counting = 52201.40326194 -50493.50536233
entropy T*S EENTRO = 0.02082371
eigenvalues EBANDS = -2939.85497777
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.72298968 eV
energy without entropy = -387.74381339 energy(sigma->0) = -387.72993091
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.3836680E+03 (-0.4206432E+02)
number of electron 674.0000014 magnetization 65.3243294
augmentation part 182.2917902 magnetization 47.2526730
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -6.300884 electrons x Angstroem
Tr[quadrupol] -14409.656106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.161451 eV
added-field ion interaction -170.311085 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14403E+02 rms(broyden)= 0.14402E+02
rms(prec ) = 0.19214E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6345
1.1038 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1182.17964908
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -400110.78401957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.93691444
PAW double counting = 56398.85218814 -54725.75526596
entropy T*S EENTRO = 0.00103703
eigenvalues EBANDS = -2179.87626897
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.39101956 eV
energy without entropy = -771.39205659 energy(sigma->0) = -771.39136523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10096
total energy-change (2. order) : 0.2706666E+03 (-0.1173954E+02)
number of electron 674.0000015 magnetization 62.5918193
augmentation part 196.1710264 magnetization 49.8631223
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.586996 electrons x Angstroem
Tr[quadrupol] -14408.771561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.195789 eV
added-field ion interaction 77.644344 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91790E+01 rms(broyden)= 0.91787E+01
rms(prec ) = 0.10484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6468
1.4378 0.3414 0.1611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.10073975
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399800.36750118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.32488320
PAW double counting = 58443.30856658 -56795.30168930
entropy T*S EENTRO = 0.01196238
eigenvalues EBANDS = -2443.85608196
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -500.72437427 eV
energy without entropy = -500.73633665 energy(sigma->0) = -500.72836173
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10194
total energy-change (2. order) : 0.9644533E+02 (-0.6955874E+01)
number of electron 674.0000015 magnetization 60.3326366
augmentation part 201.1948484 magnetization 47.8576296
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.032470 electrons x Angstroem
Tr[quadrupol] -14387.009199
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction 0.683909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52594E+01 rms(broyden)= 0.52593E+01
rms(prec ) = 0.67392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7105
1.7219 0.5934 0.4019 0.1249
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.33606334
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399169.40792622
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.63843580
PAW double counting = 61152.48021845 -59533.28222236
entropy T*S EENTRO = 0.00144063
eigenvalues EBANDS = -2877.09980381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.27904790 eV
energy without entropy = -404.28048854 energy(sigma->0) = -404.27952811
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10307
total energy-change (2. order) : 0.5177401E+01 (-0.4410625E+01)
number of electron 674.0000015 magnetization 58.7168964
augmentation part 200.0970587 magnetization 44.0859044
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.166760 electrons x Angstroem
Tr[quadrupol] -14408.303048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.137347 eV
added-field ion interaction -58.566902 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47512E+01 rms(broyden)= 0.47507E+01
rms(prec ) = 0.67114E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
1.8789 0.6758 0.3764 0.3764 0.1295
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.94793684
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399705.41322711
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.24710406
PAW double counting = 61606.31151542 -59979.87152788
entropy T*S EENTRO = -0.01999592
eigenvalues EBANDS = -2283.35819882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.10164715 eV
energy without entropy = -399.08165123 energy(sigma->0) = -399.09498185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10255
total energy-change (2. order) : 0.1036001E+02 (-0.2429775E+01)
number of electron 674.0000015 magnetization 56.9142566
augmentation part 199.5168414 magnetization 41.4879048
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.532775 electrons x Angstroem
Tr[quadrupol] -14420.272600
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008304 eV
added-field ion interaction -17.579953 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45788E+01 rms(broyden)= 0.45786E+01
rms(prec ) = 0.58570E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6770
2.1730 0.7514 0.4043 0.4043 0.1327 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.06392891
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399958.36094164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.82239457
PAW double counting = 62092.08796622 -60466.89737746
entropy T*S EENTRO = -0.00017639
eigenvalues EBANDS = -2062.51217891
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.74163844 eV
energy without entropy = -388.74146204 energy(sigma->0) = -388.74157964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9955
total energy-change (2. order) : 0.1357071E+02 (-0.7793838E+00)
number of electron 674.0000015 magnetization 55.9788864
augmentation part 200.5131291 magnetization 40.1593458
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.216200 electrons x Angstroem
Tr[quadrupol] -14411.400217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001367 eV
added-field ion interaction 8.424049 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27881E+01 rms(broyden)= 0.27873E+01
rms(prec ) = 0.34830E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6374
2.0773 0.6495 0.6495 0.3575 0.3575 0.1312 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.07486723
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399758.27935549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.14859305
PAW double counting = 62891.11765416 -61275.31959274
entropy T*S EENTRO = -0.00126178
eigenvalues EBANDS = -2263.96657674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.17092604 eV
energy without entropy = -375.16966426 energy(sigma->0) = -375.17050545
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10137
total energy-change (2. order) :-0.1107693E+00 (-0.3124305E+00)
number of electron 674.0000015 magnetization 55.3617695
augmentation part 200.8534569 magnetization 39.3786457
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.408014 electrons x Angstroem
Tr[quadrupol] -14407.084401
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004870 eV
added-field ion interaction 11.028502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23627E+01 rms(broyden)= 0.23627E+01
rms(prec ) = 0.30197E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5902
2.0831 0.5209 0.5209 0.4180 0.4180 0.4214 0.1317 0.2078
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.67581752
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399659.65158742
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.19664649
PAW double counting = 62633.43937231 -61015.63684192
entropy T*S EENTRO = -0.00600798
eigenvalues EBANDS = -2366.35384065
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.28169538 eV
energy without entropy = -375.27568740 energy(sigma->0) = -375.27969272
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10105
total energy-change (2. order) : 0.9528433E+00 (-0.1235433E+00)
number of electron 674.0000015 magnetization 54.0535795
augmentation part 200.8994296 magnetization 38.0314431
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.417512 electrons x Angstroem
Tr[quadrupol] -14404.673510
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005100 eV
added-field ion interaction 15.022313 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15438E+01 rms(broyden)= 0.15438E+01
rms(prec ) = 0.18363E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6152
2.1310 0.7374 0.7374 0.6079 0.3824 0.3824 0.1315 0.2265 0.2002
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.66939870
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399605.26873924
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.48861849
PAW double counting = 62616.02068582 -60998.02597960
entropy T*S EENTRO = -0.01085288
eigenvalues EBANDS = -2422.25672961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.32885205 eV
energy without entropy = -374.31799917 energy(sigma->0) = -374.32523443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10457
total energy-change (2. order) :-0.3198128E+01 (-0.1260578E+00)
number of electron 674.0000015 magnetization 52.0669283
augmentation part 201.0207808 magnetization 36.0316866
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.470727 electrons x Angstroem
Tr[quadrupol] -14399.630095
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006482 eV
added-field ion interaction 12.723616 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12176E+01 rms(broyden)= 0.12175E+01
rms(prec ) = 0.13399E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6273
2.1011 0.9036 0.9036 0.5401 0.5401 0.3605 0.3605 0.1315 0.2266 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.36931906
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399512.64541930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.37118512
PAW double counting = 62708.12176283 -61091.14968991
entropy T*S EENTRO = -0.00423675
eigenvalues EBANDS = -2511.64464742
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.52698010 eV
energy without entropy = -377.52274335 energy(sigma->0) = -377.52556785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10601
total energy-change (2. order) :-0.5693654E+01 (-0.1305163E+00)
number of electron 674.0000015 magnetization 49.6343145
augmentation part 200.9513713 magnetization 34.4011663
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.587426 electrons x Angstroem
Tr[quadrupol] -14398.260244
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010095 eV
added-field ion interaction 33.404481 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14519E+01 rms(broyden)= 0.14518E+01
rms(prec ) = 0.17747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6395
1.8269 1.0968 1.0968 0.7070 0.7070 0.3583 0.3583 0.3266 0.1316 0.2336
0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.04657134
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399481.88798949
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.33806151
PAW double counting = 62666.61647392 -61048.40201095
entropy T*S EENTRO = -0.02238393
eigenvalues EBANDS = -2566.96410322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.22063455 eV
energy without entropy = -383.19825062 energy(sigma->0) = -383.21317324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10941
total energy-change (2. order) :-0.3815025E+01 (-0.1583006E+00)
number of electron 674.0000015 magnetization 47.5956287
augmentation part 200.5887106 magnetization 32.3336894
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.640466 electrons x Angstroem
Tr[quadrupol] -14398.450466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012000 eV
added-field ion interaction 26.866111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10223E+01 rms(broyden)= 0.10222E+01
rms(prec ) = 0.12079E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6561
1.7370 1.7370 0.9476 0.6997 0.6997 0.5586 0.3537 0.3537 0.1316 0.2461
0.2194 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.50629673
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399513.38270479
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00976680
PAW double counting = 62510.65734464 -60889.26097702
entropy T*S EENTRO = -0.00435923
eigenvalues EBANDS = -2533.61577273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.03565934 eV
energy without entropy = -387.03130011 energy(sigma->0) = -387.03420627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10523
total energy-change (2. order) :-0.3308306E+01 (-0.7857158E-01)
number of electron 674.0000015 magnetization 44.8830549
augmentation part 200.4341635 magnetization 30.1886537
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.714698 electrons x Angstroem
Tr[quadrupol] -14398.575547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014943 eV
added-field ion interaction 25.715208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71987E+00 rms(broyden)= 0.71985E+00
rms(prec ) = 0.80563E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6704
1.9217 1.9217 0.9651 0.6775 0.6775 0.6757 0.3649 0.3649 0.3642 0.1316
0.2375 0.2249 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.35245094
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399525.52030660
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.52241427
PAW double counting = 62504.35184290 -60882.22707670
entropy T*S EENTRO = -0.00716139
eigenvalues EBANDS = -2521.87087535
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.34396568 eV
energy without entropy = -390.33680429 energy(sigma->0) = -390.34157855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10918
total energy-change (2. order) :-0.3938678E+01 (-0.7678550E-01)
number of electron 674.0000015 magnetization 41.7618989
augmentation part 200.4518841 magnetization 27.8962150
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.803771 electrons x Angstroem
Tr[quadrupol] -14397.666173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018900 eV
added-field ion interaction 26.521984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68085E+00 rms(broyden)= 0.68084E+00
rms(prec ) = 0.77353E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7054
2.1004 2.1004 0.8980 0.8980 0.7261 0.7261 0.5980 0.3633 0.3633 0.1316
0.3200 0.2399 0.2224 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.15526908
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399507.01337182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.74948441
PAW double counting = 62558.31236347 -60936.77831170
entropy T*S EENTRO = -0.01223004
eigenvalues EBANDS = -2541.75059344
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.28264377 eV
energy without entropy = -394.27041372 energy(sigma->0) = -394.27856709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.3114237E+01 (-0.8831055E-01)
number of electron 674.0000015 magnetization 38.1166832
augmentation part 200.4962226 magnetization 25.3665670
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.838828 electrons x Angstroem
Tr[quadrupol] -14397.739502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020585 eV
added-field ion interaction 42.695186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73207E+00 rms(broyden)= 0.73206E+00
rms(prec ) = 0.85382E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7296
2.2703 2.2703 1.0818 1.0818 0.7222 0.7222 0.5462 0.3596 0.3596 0.4416
0.1316 0.3132 0.2341 0.2219 0.1883
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.32678720
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399491.12188376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.70985054
PAW double counting = 62564.49727201 -60943.33851129
entropy T*S EENTRO = -0.01472354
eigenvalues EBANDS = -2574.51041822
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.39688081 eV
energy without entropy = -397.38215726 energy(sigma->0) = -397.39197296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11855
total energy-change (2. order) :-0.3068781E+01 (-0.1166509E+00)
number of electron 674.0000015 magnetization 35.2596400
augmentation part 200.4376906 magnetization 23.9100168
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.823399 electrons x Angstroem
Tr[quadrupol] -14398.222455
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019834 eV
added-field ion interaction 44.366560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69403E+00 rms(broyden)= 0.69402E+00
rms(prec ) = 0.79940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7582
2.7352 2.2757 1.2306 1.2306 0.6932 0.6932 0.5882 0.5882 0.3602 0.3602
0.1316 0.3479 0.1884 0.2216 0.2435 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.99891146
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399496.39906250
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.66329509
PAW double counting = 62523.41132243 -60902.11658743
entropy T*S EENTRO = -0.01459261
eigenvalues EBANDS = -2572.06369453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.46566182 eV
energy without entropy = -400.45106921 energy(sigma->0) = -400.46079762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11558
total energy-change (2. order) :-0.2485341E+01 (-0.7158572E-01)
number of electron 674.0000015 magnetization 29.6433932
augmentation part 200.3273167 magnetization 19.3624260
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.758293 electrons x Angstroem
Tr[quadrupol] -14398.678135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016822 eV
added-field ion interaction 36.333626 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64430E+00 rms(broyden)= 0.64429E+00
rms(prec ) = 0.74530E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8352
4.0037 2.2927 1.3823 1.3823 0.6917 0.6917 0.6742 0.6742 0.3613 0.3613
0.4085 0.1316 0.2936 0.2391 0.2214 0.1883 0.2014
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.96899004
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399510.74191784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.87247720
PAW double counting = 62461.44317152 -60839.74926609
entropy T*S EENTRO = -0.01604208
eigenvalues EBANDS = -2550.78316145
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.95100244 eV
energy without entropy = -402.93496035 energy(sigma->0) = -402.94565508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12856
total energy-change (2. order) :-0.4329063E+01 (-0.1942458E+00)
number of electron 674.0000015 magnetization 26.2757338
augmentation part 200.1060342 magnetization 18.2797444
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.566314 electrons x Angstroem
Tr[quadrupol] -14400.251458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009382 eV
added-field ion interaction 23.755618 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66125E+00 rms(broyden)= 0.66124E+00
rms(prec ) = 0.79229E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8525
4.6400 2.3650 1.4143 1.4143 0.6953 0.6953 0.6770 0.6770 0.4799 0.3611
0.3611 0.1316 0.3001 0.3001 0.2309 0.2237 0.1886 0.1898
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.39842099
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399546.05150077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.66609790
PAW double counting = 62330.51835061 -60708.07153562
entropy T*S EENTRO = -0.02506024
eigenvalues EBANDS = -2504.76958440
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.28006527 eV
energy without entropy = -407.25500502 energy(sigma->0) = -407.27171185
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11840
total energy-change (2. order) :-0.2002166E+01 (-0.6370755E-01)
number of electron 674.0000015 magnetization 24.8492470
augmentation part 200.0091250 magnetization 18.4566175
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.404758 electrons x Angstroem
Tr[quadrupol] -14401.616360
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004793 eV
added-field ion interaction 14.563431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68541E+00 rms(broyden)= 0.68540E+00
rms(prec ) = 0.83120E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8077
4.6360 2.3634 1.4139 1.4139 0.6952 0.6952 0.6772 0.6772 0.4800 0.3611
0.3611 0.1316 0.3003 0.3003 0.2311 0.2237 0.1886 0.1899 0.0071
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.21082342
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399570.74893939
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.12651546
PAW double counting = 62251.87324670 -60629.12791115
entropy T*S EENTRO = -0.02201195
eigenvalues EBANDS = -2471.64870040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.28223104 eV
energy without entropy = -409.26021909 energy(sigma->0) = -409.27489372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10810
total energy-change (2. order) :-0.4501414E+00 (-0.1222323E-01)
number of electron 674.0000015 magnetization 24.1862417
augmentation part 199.9802624 magnetization 18.4370278
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.369050 electrons x Angstroem
Tr[quadrupol] -14403.238588
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003984 eV
added-field ion interaction 28.694080 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63004E+00 rms(broyden)= 0.63004E+00
rms(prec ) = 0.75012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7907
4.6162 2.3566 1.4111 1.4111 0.6966 0.6966 0.6800 0.6800 0.3006 0.4965
0.3611 0.3611 0.3073 0.3073 0.1316 0.2288 0.2255 0.1887 0.1933 0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.34228142
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399583.04916592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.75047119
PAW double counting = 62217.13588813 -60594.29030263
entropy T*S EENTRO = -0.02179280
eigenvalues EBANDS = -2473.65449808
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73237243 eV
energy without entropy = -409.71057963 energy(sigma->0) = -409.72510816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10634
total energy-change (2. order) :-0.3987740E+00 (-0.3149433E-02)
number of electron 674.0000015 magnetization 23.9144832
augmentation part 199.9716204 magnetization 18.4961510
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.363482 electrons x Angstroem
Tr[quadrupol] -14403.960454
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003865 eV
added-field ion interaction 35.852533 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61865E+00 rms(broyden)= 0.61865E+00
rms(prec ) = 0.72841E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7797
4.6044 2.3516 1.4090 1.4090 0.6206 0.6979 0.6979 0.6800 0.6800 0.5003
0.3611 0.3611 0.1316 0.3030 0.3030 0.2162 0.2162 0.2241 0.2300 0.1889
0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.50085323
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399588.29280892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.37920239
PAW double counting = 62204.03370989 -60581.17605484
entropy T*S EENTRO = -0.02114924
eigenvalues EBANDS = -2475.60964521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.13114642 eV
energy without entropy = -410.10999718 energy(sigma->0) = -410.12409668
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10830
total energy-change (2. order) :-0.1573236E+00 (-0.8582337E-03)
number of electron 674.0000015 magnetization 25.1269140
augmentation part 199.9666752 magnetization 19.8475295
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.366854 electrons x Angstroem
Tr[quadrupol] -14404.165756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003937 eV
added-field ion interaction 39.468821 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61529E+00 rms(broyden)= 0.61529E+00
rms(prec ) = 0.72221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8337
4.5930 2.3226 1.9051 1.4013 1.4013 0.7110 0.7110 0.6354 0.6354 0.5952
0.5952 0.3611 0.3611 0.4138 0.1316 0.2933 0.2712 0.2340 0.2225 0.1883
0.1895 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.11706992
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399589.98787152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.22950365
PAW double counting = 62198.95600220 -60576.09721670
entropy T*S EENTRO = -0.02083190
eigenvalues EBANDS = -2477.53987191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.28846999 eV
energy without entropy = -410.26763809 energy(sigma->0) = -410.28152602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11452
total energy-change (2. order) : 0.3543106E+00 (-0.2716729E-02)
number of electron 674.0000015 magnetization 29.2411904
augmentation part 199.9715676 magnetization 23.3013334
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.446743 electrons x Angstroem
Tr[quadrupol] -14404.215897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005839 eV
added-field ion interaction 50.729705 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53428E+00 rms(broyden)= 0.53427E+00
rms(prec ) = 0.59258E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9142
4.5392 4.0144 2.2943 1.3769 1.3769 0.7168 0.7168 0.7436 0.7436 0.6878
0.6878 0.3611 0.3611 0.4086 0.1316 0.3115 0.3115 0.2379 0.2379 0.2221
0.1887 0.1878 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1404.37605162
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399586.58492271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.51543163
PAW double counting = 62220.64082727 -60597.78612765
entropy T*S EENTRO = -0.02625110
eigenvalues EBANDS = -2492.12391470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.93415936 eV
energy without entropy = -409.90790827 energy(sigma->0) = -409.92540900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14916
total energy-change (2. order) : 0.6290747E+00 (-0.2511489E-01)
number of electron 674.0000015 magnetization 32.5947955
augmentation part 199.9991337 magnetization 24.3414445
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.554904 electrons x Angstroem
Tr[quadrupol] -14402.173532
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009008 eV
added-field ion interaction 39.833168 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45097E+00 rms(broyden)= 0.45096E+00
rms(prec ) = 0.48215E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0679
6.7508 5.3286 2.3944 1.4153 1.4153 0.8712 0.8712 0.7073 0.7073 0.7263
0.7263 0.5852 0.3611 0.3611 0.3658 0.3658 0.1316 0.2968 0.2480 0.2350
0.2224 0.1888 0.1878 0.1665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.47634559
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399571.02016325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.23830026
PAW double counting = 62276.48320974 -60653.62702471
entropy T*S EENTRO = -0.01698911
eigenvalues EBANDS = -2496.89350949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.30508469 eV
energy without entropy = -409.28809558 energy(sigma->0) = -409.29942165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14919
total energy-change (2. order) :-0.4400849E+00 (-0.1616974E-01)
number of electron 674.0000015 magnetization 34.2590439
augmentation part 199.9796108 magnetization 24.7450552
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.566693 electrons x Angstroem
Tr[quadrupol] -14400.633404
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009395 eV
added-field ion interaction 28.843873 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56321E+00 rms(broyden)= 0.56320E+00
rms(prec ) = 0.60594E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0405
7.0806 5.3065 2.4020 1.4161 1.4161 0.8824 0.8824 0.7068 0.7068 0.7248
0.7248 0.5836 0.3611 0.3611 0.3674 0.3674 0.1316 0.2968 0.2483 0.2350
0.2224 0.1888 0.1878 0.1666 0.0466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.48666320
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399561.57002100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.30298528
PAW double counting = 62277.10798906 -60654.08795914
entropy T*S EENTRO = -0.01108159
eigenvalues EBANDS = -2496.02849166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74516960 eV
energy without entropy = -409.73408800 energy(sigma->0) = -409.74147573
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11071
total energy-change (2. order) : 0.4198379E+00 (-0.1772320E-02)
number of electron 674.0000015 magnetization 22.7479653
augmentation part 199.9800959 magnetization 12.8166314
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.594374 electrons x Angstroem
Tr[quadrupol] -14399.760187
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010335 eV
added-field ion interaction 24.932668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60746E+00 rms(broyden)= 0.60746E+00
rms(prec ) = 0.64647E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9936
7.4538 2.2831 2.2831 2.2874 1.4753 1.4753 0.7076 0.7076 0.7749 0.7749
0.7426 0.7426 0.6845 0.3611 0.3611 0.3876 0.3876 0.1316 0.3005 0.2675
0.2432 0.2351 0.2224 0.1887 0.1878 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.57451866
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399553.67779132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.83398087
PAW double counting = 62290.28192731 -60667.25818827
entropy T*S EENTRO = -0.01216476
eigenvalues EBANDS = -2500.12236045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.32533168 eV
energy without entropy = -409.31316693 energy(sigma->0) = -409.32127676
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16804
total energy-change (2. order) :-0.2502979E+01 (-0.1081054E+00)
number of electron 674.0000015 magnetization 15.8659003
augmentation part 199.9132003 magnetization 10.4767926
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.178418 electrons x Angstroem
Tr[quadrupol] -14404.469583
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000931 eV
added-field ion interaction 4.290253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63604E+00 rms(broyden)= 0.63601E+00
rms(prec ) = 0.68791E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
9.2620 2.7299 2.7299 2.2762 1.5161 1.5161 0.8907 0.8907 0.7060 0.7060
0.6722 0.6722 0.6271 0.5106 0.3611 0.3611 0.3785 0.1316 0.3106 0.2891
0.2455 0.2351 0.2224 0.1887 0.1878 0.2079 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.94150698
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399622.68252539
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17783151
PAW double counting = 62163.83198851 -60540.77292915
entropy T*S EENTRO = -0.02331836
eigenvalues EBANDS = -2410.35561123
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.82831086 eV
energy without entropy = -411.80499250 energy(sigma->0) = -411.82053808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16286
total energy-change (2. order) :-0.1425362E+01 (-0.4607928E-01)
number of electron 674.0000015 magnetization 4.8385810
augmentation part 199.8549637 magnetization 2.2016860
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.000669 electrons x Angstroem
Tr[quadrupol] -14408.333666
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.044064 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58451E+00 rms(broyden)= 0.58449E+00
rms(prec ) = 0.60468E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1654
11.7531 3.0671 3.0671 2.2636 1.5539 1.5539 0.9480 0.9480 0.7058 0.7058
0.6557 0.6557 0.5963 0.5963 0.3610 0.3610 0.3756 0.1316 0.3238 0.3007
0.2878 0.2465 0.2354 0.2223 0.1887 0.1878 0.1662 0.1730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.60812183
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399676.38488074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.82421481
PAW double counting = 62087.89561646 -60464.77110159
entropy T*S EENTRO = 0.00312932
eigenvalues EBANDS = -2352.48351887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.25367251 eV
energy without entropy = -413.25680184 energy(sigma->0) = -413.25471562
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16352
total energy-change (2. order) :-0.1886383E+01 (-0.5401194E-01)
number of electron 674.0000015 magnetization 2.3290727
augmentation part 199.8168340 magnetization 1.5822855
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.319478 electrons x Angstroem
Tr[quadrupol] -14413.318728
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002986 eV
added-field ion interaction -26.746204 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59455E+00 rms(broyden)= 0.59453E+00
rms(prec ) = 0.75855E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1755
13.0124 2.9857 2.9857 2.2310 1.5844 1.5844 0.8980 0.8980 0.7068 0.7068
0.7080 0.7080 0.5724 0.5724 0.3609 0.3609 0.3919 0.3477 0.3477 0.1316
0.2979 0.2764 0.2451 0.2351 0.2224 0.1887 0.1878 0.1663 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.90299538
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399755.65477719
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28033755
PAW double counting = 62006.53685611 -60383.30274474
entropy T*S EENTRO = 0.00834024
eigenvalues EBANDS = -2246.96580936
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.14005574 eV
energy without entropy = -415.14839599 energy(sigma->0) = -415.14283582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13266
total energy-change (2. order) : 0.1670131E+00 (-0.5581677E-02)
number of electron 674.0000015 magnetization 2.8094073
augmentation part 199.8380288 magnetization 2.6474900
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.499020 electrons x Angstroem
Tr[quadrupol] -14414.679298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007285 eV
added-field ion interaction -26.888300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47807E+00 rms(broyden)= 0.47807E+00
rms(prec ) = 0.57759E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
13.6569 2.9733 2.9733 2.1700 1.6131 1.6131 0.9515 0.9515 0.7104 0.7104
0.7488 0.7488 0.6696 0.5445 0.4834 0.4834 0.3611 0.3611 0.3810 0.1316
0.3333 0.2988 0.2676 0.2456 0.2351 0.2224 0.1887 0.1878 0.1663 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.75660056
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399765.33817529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.27212079
PAW double counting = 62006.44410647 -60383.47826942
entropy T*S EENTRO = 0.00596694
eigenvalues EBANDS = -2236.69013899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.97304269 eV
energy without entropy = -414.97900962 energy(sigma->0) = -414.97503167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11930
total energy-change (2. order) :-0.3998586E+00 (-0.2847518E-02)
number of electron 674.0000015 magnetization 2.8631474
augmentation part 199.8731328 magnetization 2.6904365
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.529719 electrons x Angstroem
Tr[quadrupol] -14414.738716
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008209 eV
added-field ion interaction -20.640051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38236E+00 rms(broyden)= 0.38236E+00
rms(prec ) = 0.45060E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2421
15.3954 3.0123 3.0123 1.8634 1.7686 1.7686 1.2308 1.2308 0.8385 0.8385
0.7079 0.7079 0.6203 0.6203 0.5368 0.5368 0.3611 0.3611 0.3695 0.3695
0.1316 0.3007 0.2860 0.2461 0.2355 0.2221 0.2205 0.1887 0.1878 0.1665
0.1692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1333.00392592
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399752.99283158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.72302583
PAW double counting = 62043.22023755 -60420.71505003
entropy T*S EENTRO = 0.00750144
eigenvalues EBANDS = -2254.67445667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37290127 eV
energy without entropy = -415.38040271 energy(sigma->0) = -415.37540175
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12971
total energy-change (2. order) :-0.6110593E+00 (-0.5503147E-02)
number of electron 674.0000015 magnetization 2.2339332
augmentation part 199.9439384 magnetization 2.1136922
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.498819 electrons x Angstroem
Tr[quadrupol] -14414.026206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007279 eV
added-field ion interaction -31.342317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39376E+00 rms(broyden)= 0.39375E+00
rms(prec ) = 0.49141E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2790
17.1796 2.9739 2.9739 2.0797 2.0797 1.4411 1.2935 1.2935 0.9007 0.9007
0.7072 0.7072 0.5642 0.5642 0.5882 0.5882 0.3610 0.3610 0.3779 0.3779
0.1316 0.3207 0.3000 0.2635 0.2453 0.2350 0.2224 0.1887 0.1878 0.1861
0.1671 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.30258900
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399736.63718727
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.96422025
PAW double counting = 62102.80363613 -60481.05702018
entropy T*S EENTRO = 0.00513240
eigenvalues EBANDS = -2259.42007718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.98396057 eV
energy without entropy = -415.98909297 energy(sigma->0) = -415.98567137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12306
total energy-change (2. order) :-0.8659892E-01 (-0.3574138E-02)
number of electron 674.0000015 magnetization 1.5434956
augmentation part 199.9934247 magnetization 1.5229445
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.490932 electrons x Angstroem
Tr[quadrupol] -14413.667075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007051 eV
added-field ion interaction -36.705768 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34619E+00 rms(broyden)= 0.34619E+00
rms(prec ) = 0.45808E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3222
19.1270 2.8624 2.8624 2.2587 2.2587 1.3753 1.2841 1.2841 0.9871 0.9871
0.7067 0.7067 0.6539 0.6539 0.5898 0.4893 0.4893 0.3611 0.3611 0.3865
0.3865 0.1316 0.3048 0.2915 0.2224 0.2350 0.2493 0.2444 0.1887 0.1878
0.1729 0.1662 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.93936675
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399725.12948845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.71630915
PAW double counting = 62129.60063015 -60508.30873406
entropy T*S EENTRO = 0.00498776
eigenvalues EBANDS = -2264.94837705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.07055949 eV
energy without entropy = -416.07554725 energy(sigma->0) = -416.07222207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11440
total energy-change (2. order) :-0.8253674E-01 (-0.1993811E-02)
number of electron 674.0000015 magnetization 1.1820939
augmentation part 200.0268457 magnetization 1.2335570
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.531886 electrons x Angstroem
Tr[quadrupol] -14413.962483
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008276 eV
added-field ion interaction -25.485323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23064E+00 rms(broyden)= 0.23064E+00
rms(prec ) = 0.28888E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3589
20.7367 2.7646 2.7646 2.3715 2.3715 1.4482 1.3745 1.3745 1.0852 1.0852
0.7075 0.7075 0.6957 0.6957 0.6130 0.4983 0.4983 0.3611 0.3611 0.4074
0.4074 0.1316 0.3358 0.3031 0.2822 0.2224 0.2465 0.2345 0.2369 0.1887
0.1878 0.1715 0.1662 0.1654
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.15858664
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399710.75744385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.43651694
PAW double counting = 62128.07488486 -60506.97494736
entropy T*S EENTRO = 0.00436356
eigenvalues EBANDS = -2290.14980327
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.15309622 eV
energy without entropy = -416.15745978 energy(sigma->0) = -416.15455074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.4131788E+00 (-0.1610508E-02)
number of electron 674.0000015 magnetization 1.1676907
augmentation part 200.0668055 magnetization 1.2374505
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.500756 electrons x Angstroem
Tr[quadrupol] -14413.464912
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007336 eV
added-field ion interaction -18.017490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16243E+00 rms(broyden)= 0.16243E+00
rms(prec ) = 0.19267E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3400
20.9690 2.7378 2.7378 2.3544 2.3544 1.5680 1.4263 1.4263 1.0800 1.0800
0.7077 0.7077 0.7117 0.7117 0.5250 0.5250 0.4837 0.4837 0.3611 0.3611
0.3615 0.3445 0.3445 0.1316 0.3048 0.2797 0.2472 0.2224 0.2349 0.2358
0.1887 0.1878 0.1712 0.1663 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.62735953
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399685.57442694
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85068459
PAW double counting = 62126.31889527 -60505.33029409
entropy T*S EENTRO = 0.00332399
eigenvalues EBANDS = -2322.51656364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.56627501 eV
energy without entropy = -416.56959900 energy(sigma->0) = -416.56738301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10398
total energy-change (2. order) :-0.2073756E+00 (-0.4017551E-03)
number of electron 674.0000015 magnetization 1.0822038
augmentation part 200.0749912 magnetization 1.1431245
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.462674 electrons x Angstroem
Tr[quadrupol] -14413.122087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006262 eV
added-field ion interaction -13.886377 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16205E+00 rms(broyden)= 0.16205E+00
rms(prec ) = 0.19997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3363
21.2999 2.6970 2.6970 2.4031 2.4031 1.7573 1.4018 1.4018 1.0876 1.0876
0.7079 0.7079 0.7786 0.7786 0.5496 0.5496 0.5114 0.5114 0.4774 0.3611
0.3611 0.4087 0.3650 0.1316 0.3073 0.2909 0.2567 0.2470 0.2224 0.2356
0.2306 0.1887 0.1878 0.1711 0.1663 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.75954584
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399674.16387724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.60553786
PAW double counting = 62125.07698148 -60504.05461069
entropy T*S EENTRO = 0.00270019
eigenvalues EBANDS = -2338.05467432
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.77365061 eV
energy without entropy = -416.77635080 energy(sigma->0) = -416.77455067
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10672
total energy-change (2. order) :-0.4196141E-01 (-0.3972489E-03)
number of electron 674.0000015 magnetization 1.0675902
augmentation part 200.0876458 magnetization 1.1290929
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.418813 electrons x Angstroem
Tr[quadrupol] -14412.114254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005131 eV
added-field ion interaction -22.566574 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16767E+00 rms(broyden)= 0.16767E+00
rms(prec ) = 0.21063E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3428
21.7005 2.6803 2.6803 2.5733 2.5733 2.0517 1.3297 1.3297 1.0698 1.0698
0.9588 0.9588 0.7072 0.7072 0.6191 0.6191 0.5426 0.4999 0.4999 0.3611
0.3611 0.3831 0.3831 0.1316 0.3118 0.2998 0.2766 0.2466 0.2224 0.2346
0.2361 0.1887 0.1878 0.1850 0.1710 0.1663 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.08048032
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399658.88715898
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.51776211
PAW double counting = 62124.09314025 -60503.04096723
entropy T*S EENTRO = 0.00335235
eigenvalues EBANDS = -2344.63696712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.81561202 eV
energy without entropy = -416.81896437 energy(sigma->0) = -416.81672947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11969
total energy-change (2. order) :-0.5502853E-01 (-0.9671416E-03)
number of electron 674.0000015 magnetization 1.2830003
augmentation part 200.1156379 magnetization 1.3147953
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.336804 electrons x Angstroem
Tr[quadrupol] -14411.151007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003319 eV
added-field ion interaction -13.123283 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14121E+00 rms(broyden)= 0.14121E+00
rms(prec ) = 0.17858E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3398
21.7820 2.6876 2.6876 2.7482 2.7482 2.1526 1.4017 1.4017 1.0345 1.0345
1.0482 1.0482 0.7071 0.7071 0.6457 0.6457 0.5675 0.4990 0.4990 0.3611
0.3611 0.4202 0.3944 0.3478 0.1316 0.3072 0.2893 0.2651 0.2464 0.2224
0.2357 0.2335 0.1887 0.1878 0.1662 0.1655 0.1711 0.1711
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.52558419
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399626.80087222
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.35728372
PAW double counting = 62124.25225764 -60503.17855276
entropy T*S EENTRO = 0.00262563
eigenvalues EBANDS = -2386.08371301
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87064055 eV
energy without entropy = -416.87326618 energy(sigma->0) = -416.87151576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12182
total energy-change (2. order) :-0.1189949E+00 (-0.9842312E-03)
number of electron 674.0000015 magnetization 1.7587804
augmentation part 200.1423690 magnetization 1.7004676
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.246596 electrons x Angstroem
Tr[quadrupol] -14409.557291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001779 eV
added-field ion interaction -12.551388 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10132E+00 rms(broyden)= 0.10132E+00
rms(prec ) = 0.12721E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3345
21.5446 2.9475 2.9475 2.6882 2.6882 2.2889 1.4296 1.4296 1.1555 1.1555
1.0523 1.0523 0.7072 0.7072 0.6502 0.6502 0.5951 0.5951 0.4946 0.4946
0.3611 0.3611 0.3767 0.3767 0.1316 0.3293 0.3041 0.2847 0.2579 0.2466
0.2224 0.2352 0.2335 0.1887 0.1878 0.1663 0.1654 0.1714 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.09901907
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399592.43355846
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.12870904
PAW double counting = 62132.11836917 -60511.08932465
entropy T*S EENTRO = 0.00267673
eigenvalues EBANDS = -2420.87027266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.98963550 eV
energy without entropy = -416.99231223 energy(sigma->0) = -416.99052774
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12828
total energy-change (2. order) :-0.1941560E+00 (-0.1449646E-02)
number of electron 674.0000015 magnetization 1.5886628
augmentation part 200.1649418 magnetization 1.3669479
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.112928 electrons x Angstroem
Tr[quadrupol] -14407.702476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000373 eV
added-field ion interaction -5.073997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81194E-01 rms(broyden)= 0.81190E-01
rms(prec ) = 0.10155E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3390
21.6235 3.6212 2.6900 2.6900 2.5790 2.5790 1.5705 1.2760 1.2760 1.2704
1.0670 1.0670 0.7073 0.7073 0.6599 0.6599 0.6757 0.6757 0.4977 0.4977
0.3611 0.3611 0.4089 0.4089 0.3609 0.1316 0.3163 0.3005 0.2837 0.2510
0.2466 0.2224 0.2355 0.2330 0.1887 0.1878 0.1663 0.1655 0.1714 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.57781512
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399547.91318301
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.82348948
PAW double counting = 62151.98725128 -60531.04151221
entropy T*S EENTRO = 0.00223717
eigenvalues EBANDS = -2472.67463559
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18379149 eV
energy without entropy = -417.18602866 energy(sigma->0) = -417.18453722
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12380
total energy-change (2. order) :-0.8456088E-01 (-0.1167866E-02)
number of electron 674.0000015 magnetization 0.6075707
augmentation part 200.1877257 magnetization 0.3579156
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.003414 electrons x Angstroem
Tr[quadrupol] -14405.953847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.133038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71355E-01 rms(broyden)= 0.71351E-01
rms(prec ) = 0.92781E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3736
22.1597 5.0272 2.7071 2.7071 2.4484 2.4484 2.0499 1.2605 1.2605 1.2363
1.0653 1.0653 0.7072 0.7072 0.7822 0.7822 0.6571 0.6571 0.4979 0.4979
0.5104 0.3611 0.3611 0.3947 0.3730 0.3506 0.1316 0.3072 0.2925 0.2800
0.2467 0.2467 0.2224 0.2353 0.2331 0.1887 0.1878 0.1663 0.1654 0.1714
0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78522336
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399506.54524765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63744743
PAW double counting = 62167.31528331 -60546.44619472
entropy T*S EENTRO = 0.00212182
eigenvalues EBANDS = -2519.07173220
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26835238 eV
energy without entropy = -417.27047420 energy(sigma->0) = -417.26905965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11815
total energy-change (2. order) :-0.8740625E-01 (-0.8974990E-03)
number of electron 674.0000015 magnetization 0.1029884
augmentation part 200.2095802 magnetization 0.0252261
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.058259 electrons x Angstroem
Tr[quadrupol] -14404.773850
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 1.748541 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48528E-01 rms(broyden)= 0.48526E-01
rms(prec ) = 0.61893E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3861
22.4097 5.7937 2.7127 2.7127 2.4537 2.3901 2.3901 1.2934 1.2934 1.2789
1.0274 1.0274 0.7072 0.7072 0.8545 0.7372 0.6549 0.6549 0.5395 0.5395
0.4969 0.4969 0.3611 0.3611 0.3868 0.3659 0.3420 0.1316 0.3030 0.2900
0.2719 0.2224 0.2470 0.2440 0.2353 0.2328 0.1887 0.1878 0.1663 0.1654
0.1714 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.40062725
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399478.15297649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.46294802
PAW double counting = 62170.94486686 -60550.14501324
entropy T*S EENTRO = 0.00162031
eigenvalues EBANDS = -2548.92257761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35575863 eV
energy without entropy = -417.35737894 energy(sigma->0) = -417.35629873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11084
total energy-change (2. order) :-0.5174874E-01 (-0.4048413E-03)
number of electron 674.0000015 magnetization 0.0792102
augmentation part 200.2186631 magnetization 0.1084578
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.078928 electrons x Angstroem
Tr[quadrupol] -14404.075826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction 2.133409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41089E-01 rms(broyden)= 0.41088E-01
rms(prec ) = 0.42873E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
22.4137 6.3506 2.7128 2.7128 2.5801 2.3824 2.3824 1.3241 1.3241 1.2355
0.9898 0.9898 0.9834 0.7072 0.7072 0.7104 0.7104 0.6262 0.6262 0.4894
0.4894 0.5080 0.5080 0.3611 0.3611 0.3745 0.3745 0.1316 0.3199 0.3055
0.2852 0.2726 0.2224 0.2465 0.2428 0.2353 0.2331 0.1887 0.1878 0.1663
0.1654 0.1714 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.78541240
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399463.29996341
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37502250
PAW double counting = 62176.29940217 -60555.56851612
entropy T*S EENTRO = 0.00155808
eigenvalues EBANDS = -2564.05516924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.40750737 eV
energy without entropy = -417.40906545 energy(sigma->0) = -417.40802673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10959
total energy-change (2. order) :-0.2472639E-01 (-0.2485987E-03)
number of electron 674.0000015 magnetization -0.2226764
augmentation part 200.2179646 magnetization -0.1833259
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.103689 electrons x Angstroem
Tr[quadrupol] -14403.444124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000315 eV
added-field ion interaction 2.802693 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35654E-01 rms(broyden)= 0.35653E-01
rms(prec ) = 0.37482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4222
22.8020 7.4864 2.7160 2.7160 2.5379 2.5010 2.5010 1.3875 1.3875 1.2384
1.2384 1.0121 1.0121 0.8914 0.8914 0.7073 0.7073 0.6416 0.6416 0.5976
0.5976 0.4918 0.4918 0.3611 0.3611 0.3846 0.3846 0.3551 0.1316 0.3131
0.3050 0.2882 0.2680 0.2224 0.2465 0.2427 0.2353 0.2330 0.1887 0.1878
0.1663 0.1654 0.1714 0.1688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.45456368
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399451.52151010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.34266710
PAW double counting = 62184.15697398 -60563.47043835
entropy T*S EENTRO = 0.00130047
eigenvalues EBANDS = -2576.45053680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.43223376 eV
energy without entropy = -417.43353423 energy(sigma->0) = -417.43266725
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11843
total energy-change (2. order) :-0.8623791E-01 (-0.4902568E-03)
number of electron 674.0000015 magnetization -0.4968198
augmentation part 200.2158573 magnetization -0.3862117
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.114090 electrons x Angstroem
Tr[quadrupol] -14402.874424
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction 3.424228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36444E-01 rms(broyden)= 0.36443E-01
rms(prec ) = 0.39596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
23.2506 6.2705 2.6494 2.6494 2.5719 2.4950 1.4246 1.4246 1.4171 0.9889
0.9889 0.8523 0.8523 0.6956 0.6545 0.6545 0.5244 0.5244 0.4587 0.4587
0.4459 0.1396 0.3661 0.3661 0.3361 0.3361 0.1608 0.1654 0.1692 0.1714
0.1919 0.1881 0.3036 0.3036 0.2829 0.2681 0.2298 0.2337 0.2461 0.2425
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.07603233
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399440.78928456
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25309269
PAW double counting = 62184.08326214 -60563.40777312
entropy T*S EENTRO = 0.00147636
eigenvalues EBANDS = -2587.79002377
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.51847167 eV
energy without entropy = -417.51994802 energy(sigma->0) = -417.51896378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11580
total energy-change (2. order) :-0.7993574E-02 (-0.3018966E-03)
number of electron 674.0000015 magnetization -0.0710273
augmentation part 200.2038811 magnetization 0.1060619
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.069090 electrons x Angstroem
Tr[quadrupol] -14403.396476
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000140 eV
added-field ion interaction 2.279763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33707E-01 rms(broyden)= 0.33706E-01
rms(prec ) = 0.34653E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4236
22.5135 7.7158 2.5966 2.5966 2.8014 1.9552 1.8769 1.4414 1.4414 0.9839
0.9839 0.9231 0.9231 0.6797 0.6797 0.7087 0.4855 0.4855 0.5212 0.5212
0.4995 0.1332 0.3860 0.3742 0.3597 0.3417 0.3094 0.3094 0.1623 0.1654
0.1692 0.1713 0.1915 0.1881 0.2860 0.2733 0.2298 0.2336 0.2425 0.2462
0.2595
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.93180930
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399453.71198528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28496291
PAW double counting = 62171.46197484 -60550.70834017
entropy T*S EENTRO = 0.00186799
eigenvalues EBANDS = -2573.84150110
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52646524 eV
energy without entropy = -417.52833323 energy(sigma->0) = -417.52708790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11064
total energy-change (2. order) :-0.5395242E-01 (-0.1896923E-03)
number of electron 674.0000015 magnetization 0.1203977
augmentation part 200.1949352 magnetization 0.1878075
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.081095 electrons x Angstroem
Tr[quadrupol] -14403.100948
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000192 eV
added-field ion interaction 2.917846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16642E-01 rms(broyden)= 0.16641E-01
rms(prec ) = 0.18279E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4287
22.2068 8.5497 2.6135 2.6135 2.8231 1.9990 1.9990 1.3743 1.3743 1.1593
1.1593 0.9828 0.9828 0.7432 0.6967 0.6967 0.5165 0.5165 0.5362 0.5362
0.4592 0.4592 0.3870 0.3735 0.3599 0.3159 0.3085 0.3085 0.1562 0.1562
0.1654 0.1691 0.1720 0.1918 0.1881 0.2866 0.2677 0.2298 0.2336 0.2494
0.2474 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.56983934
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399449.98405731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24979434
PAW double counting = 62172.12432094 -60551.32919540
entropy T*S EENTRO = 0.00156254
eigenvalues EBANDS = -2578.26742836
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58041766 eV
energy without entropy = -417.58198020 energy(sigma->0) = -417.58093850
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.2657577E-01 (-0.1218837E-03)
number of electron 674.0000015 magnetization -0.0524224
augmentation part 200.1892871 magnetization -0.0418482
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.076884 electrons x Angstroem
Tr[quadrupol] -14402.986075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction 2.766346 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11990E-01 rms(broyden)= 0.11990E-01
rms(prec ) = 0.13162E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4326
22.3613 8.9959 2.5899 2.5899 2.8170 2.1483 2.1483 1.5092 1.5092 1.1753
1.1753 0.9857 0.9857 0.7485 0.6945 0.6945 0.5676 0.5676 0.5173 0.5173
0.4668 0.4668 0.4152 0.3652 0.3652 0.3436 0.1620 0.1620 0.1722 0.1691
0.1654 0.1921 0.1882 0.3175 0.2994 0.2994 0.2837 0.2687 0.2296 0.2336
0.2424 0.2483 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.41835873
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399449.03199287
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23311954
PAW double counting = 62171.49488550 -60550.67166738
entropy T*S EENTRO = 0.00140860
eigenvalues EBANDS = -2579.10585182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.60699343 eV
energy without entropy = -417.60840204 energy(sigma->0) = -417.60746297
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10857
total energy-change (2. order) :-0.3194358E-01 (-0.7247893E-04)
number of electron 674.0000015 magnetization -0.1548663
augmentation part 200.1909852 magnetization -0.1191263
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.065651 electrons x Angstroem
Tr[quadrupol] -14402.975461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000126 eV
added-field ion interaction 2.558046 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13890E-01 rms(broyden)= 0.13890E-01
rms(prec ) = 0.17482E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4376
22.3808 9.5583 2.5921 2.5921 2.7834 2.3322 2.3322 1.5094 1.5094 1.3407
0.9857 0.9857 0.9290 0.9290 0.7750 0.6488 0.6488 0.6012 0.5388 0.5388
0.5344 0.4487 0.4487 0.3802 0.3802 0.3607 0.1619 0.1619 0.1722 0.1691
0.1654 0.1882 0.1922 0.3215 0.3056 0.3056 0.2990 0.2840 0.2676 0.2296
0.2335 0.2424 0.2460 0.2460
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.21010602
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399448.40444509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.19466585
PAW double counting = 62168.45410929 -60547.62222078
entropy T*S EENTRO = 0.00145541
eigenvalues EBANDS = -2579.52735397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63893701 eV
energy without entropy = -417.64039242 energy(sigma->0) = -417.63942215
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10999
total energy-change (2. order) :-0.4102662E-01 (-0.5751271E-04)
number of electron 674.0000015 magnetization -0.1537055
augmentation part 200.1932989 magnetization -0.1026397
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.055192 electrons x Angstroem
Tr[quadrupol] -14402.969469
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000089 eV
added-field ion interaction 2.150510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16344E-01 rms(broyden)= 0.16344E-01
rms(prec ) = 0.20608E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
19.3923 7.4698 2.4504 2.4504 2.5120 2.1533 2.1533 1.3376 1.1302 1.1302
0.8206 0.8206 0.8859 0.8859 0.7377 0.7377 0.6407 0.5229 0.5229 0.5366
0.0985 0.4009 0.3909 0.3909 0.3616 0.1681 0.1653 0.1653 0.1738 0.1882
0.2067 0.3139 0.2980 0.2934 0.2826 0.2699 0.2334 0.2455 0.2455 0.2427
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.80260659
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399448.19934533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14829441
PAW double counting = 62167.02833876 -60546.20199447
entropy T*S EENTRO = 0.00149692
eigenvalues EBANDS = -2579.31410676
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67996363 eV
energy without entropy = -417.68146055 energy(sigma->0) = -417.68046260
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10707
total energy-change (2. order) :-0.2438202E-01 (-0.2580805E-04)
number of electron 674.0000015 magnetization -0.1263562
augmentation part 200.1942392 magnetization -0.0761127
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.051087 electrons x Angstroem
Tr[quadrupol] -14402.978563
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction 2.142965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10839E-01 rms(broyden)= 0.10839E-01
rms(prec ) = 0.12686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3753
19.2444 8.5595 2.4378 2.4378 2.5121 2.2452 2.2452 1.4319 1.2469 1.2469
0.8220 0.8220 0.8979 0.8979 0.7656 0.7656 0.5718 0.5718 0.5675 0.5675
0.4512 0.0906 0.3943 0.3943 0.3739 0.3465 0.1729 0.1682 0.1657 0.1657
0.2053 0.1881 0.3126 0.2964 0.2933 0.2779 0.2644 0.2337 0.2460 0.2448
0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.79507430
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399448.63588425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.12225632
PAW double counting = 62168.67661023 -60547.87382114
entropy T*S EENTRO = 0.00156415
eigenvalues EBANDS = -2578.84489151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70434565 eV
energy without entropy = -417.70590980 energy(sigma->0) = -417.70486703
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10717
total energy-change (2. order) :-0.2837357E-01 (-0.2392599E-04)
number of electron 674.0000015 magnetization -0.1239287
augmentation part 200.1931142 magnetization -0.0840940
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.048981 electrons x Angstroem
Tr[quadrupol] -14403.053719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 3.662167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81031E-02 rms(broyden)= 0.81027E-02
rms(prec ) = 0.84499E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3748
19.4317 8.8368 2.4431 2.4431 2.5884 2.3498 2.3498 1.5385 1.2074 1.2074
1.0320 0.8229 0.8229 0.8037 0.8037 0.7382 0.5726 0.5726 0.5736 0.5736
0.5586 0.4711 0.0899 0.3877 0.3877 0.3611 0.1733 0.1682 0.1654 0.1659
0.1880 0.1964 0.3242 0.3118 0.2978 0.2785 0.2744 0.2641 0.2340 0.2462
0.2444 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.31428229
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399449.42738057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09944882
PAW double counting = 62169.33139250 -60548.53094464
entropy T*S EENTRO = 0.00151917
eigenvalues EBANDS = -2579.57578305
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73271922 eV
energy without entropy = -417.73423839 energy(sigma->0) = -417.73322561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9803
total energy-change (2. order) :-0.1434058E-01 (-0.1402954E-04)
number of electron 674.0000015 magnetization -0.0344312
augmentation part 200.1931529 magnetization 0.0020378
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.038242 electrons x Angstroem
Tr[quadrupol] -14403.072340
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 2.402863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71138E-02 rms(broyden)= 0.71136E-02
rms(prec ) = 0.81703E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3894
19.0250 9.9564 2.3736 2.3736 2.7159 2.4767 2.4767 1.5898 1.0965 1.0965
1.1441 1.0493 1.0493 0.8223 0.8223 0.7402 0.7402 0.5491 0.5491 0.5959
0.5959 0.5584 0.0860 0.3947 0.3947 0.3711 0.3568 0.1657 0.1657 0.1683
0.1725 0.1947 0.1881 0.3120 0.3043 0.2975 0.2778 0.2716 0.2590 0.2339
0.2465 0.2414 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.05500536
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399450.77428131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08713816
PAW double counting = 62168.76658820 -60547.96731456
entropy T*S EENTRO = 0.00156299
eigenvalues EBANDS = -2576.97050490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74705980 eV
energy without entropy = -417.74862278 energy(sigma->0) = -417.74758079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10905
total energy-change (2. order) :-0.6274587E-02 (-0.1657482E-04)
number of electron 674.0000015 magnetization 0.0239953
augmentation part 200.1925613 magnetization 0.0381727
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.031148 electrons x Angstroem
Tr[quadrupol] -14403.135781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 2.235912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37448E-02 rms(broyden)= 0.37444E-02
rms(prec ) = 0.44698E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4060
18.8056 11.3779 2.3424 2.3424 2.9099 2.5036 2.5036 1.6272 1.2869 1.1460
1.1460 1.0932 1.0553 0.8190 0.8190 0.7524 0.7524 0.6054 0.6054 0.5534
0.5534 0.5583 0.0754 0.4101 0.4101 0.3692 0.3692 0.1714 0.1654 0.1683
0.1670 0.1942 0.1881 0.3348 0.3135 0.3042 0.2973 0.2781 0.2686 0.2560
0.2341 0.2464 0.2410 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88806941
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399452.34102697
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08465696
PAW double counting = 62168.10415839 -60547.29935075
entropy T*S EENTRO = 0.00154973
eigenvalues EBANDS = -2575.24613740
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75333438 eV
energy without entropy = -417.75488411 energy(sigma->0) = -417.75385096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9131
total energy-change (2. order) :-0.1774356E-02 (-0.6982409E-05)
number of electron 674.0000015 magnetization 0.0288826
augmentation part 200.1918080 magnetization 0.0281927
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.025583 electrons x Angstroem
Tr[quadrupol] -14403.126803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000019 eV
added-field ion interaction 1.073169 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30458E-02 rms(broyden)= 0.30455E-02
rms(prec ) = 0.40853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2915
12.2915 12.2915 2.8140 2.8140 1.6988 1.6988 1.7787 1.4691 1.4691 1.0613
1.0613 0.8556 0.8556 0.8117 0.7007 0.7007 0.6269 0.5300 0.5300 0.4915
0.0646 0.4294 0.3766 0.3766 0.3494 0.1881 0.1707 0.1654 0.1674 0.1680
0.3135 0.2961 0.2291 0.2341 0.2434 0.2491 0.2561 0.2672 0.2809 0.2822
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.72533537
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399453.32088998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08530770
PAW double counting = 62167.73713625 -60546.92712010
entropy T*S EENTRO = 0.00153089
eigenvalues EBANDS = -2573.11115514
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75510874 eV
energy without entropy = -417.75663963 energy(sigma->0) = -417.75561904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7327
total energy-change (2. order) :-0.7366179E-03 (-0.2191057E-05)
number of electron 674.0000015 magnetization 0.0050621
augmentation part 200.1914895 magnetization 0.0011227
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.025109 electrons x Angstroem
Tr[quadrupol] -14403.133271
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000018 eV
added-field ion interaction 0.753590 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21235E-02 rms(broyden)= 0.21232E-02
rms(prec ) = 0.22527E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2884
12.2518 12.2518 3.2926 2.7473 1.7254 1.7254 1.7926 1.4976 1.4976 1.1070
1.1070 0.9130 0.9130 0.8017 0.7039 0.6848 0.6848 0.5232 0.5232 0.4867
0.4867 0.0749 0.4269 0.3988 0.3641 0.3510 0.1881 0.1712 0.1654 0.1666
0.1680 0.3118 0.2953 0.2797 0.2729 0.2622 0.2544 0.2480 0.2435 0.2342
0.2294
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40575679
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399453.80289121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08549057
PAW double counting = 62167.81467765 -60547.00262107
entropy T*S EENTRO = 0.00152944
eigenvalues EBANDS = -2572.31253380
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75584536 eV
energy without entropy = -417.75737480 energy(sigma->0) = -417.75635517
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6948
total energy-change (2. order) :-0.6416120E-03 (-0.1637765E-05)
number of electron 674.0000015 magnetization 0.0013204
augmentation part 200.1918867 magnetization 0.0016760
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.022630 electrons x Angstroem
Tr[quadrupol] -14403.177184
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.611681 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13758E-02 rms(broyden)= 0.13754E-02
rms(prec ) = 0.16228E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2853
12.2575 12.2575 3.6881 2.5689 1.7076 1.7076 1.9994 1.6488 1.4751 1.1345
1.1345 0.9249 0.9249 0.8037 0.7311 0.7311 0.7319 0.5810 0.5144 0.5144
0.5016 0.0744 0.4301 0.4094 0.3573 0.3573 0.1880 0.1711 0.1655 0.1666
0.1680 0.3143 0.3288 0.2959 0.2794 0.2708 0.2294 0.2342 0.2433 0.2480
0.2526 0.2581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26385123
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399454.65906581
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08509195
PAW double counting = 62167.48985447 -60546.67757471
entropy T*S EENTRO = 0.00152941
eigenvalues EBANDS = -2571.31491977
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75648697 eV
energy without entropy = -417.75801638 energy(sigma->0) = -417.75699677
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6516
total energy-change (2. order) :-0.2847335E-03 (-0.7018474E-06)
number of electron 674.0000015 magnetization 0.0058403
augmentation part 200.1919606 magnetization 0.0067703
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.021050 electrons x Angstroem
Tr[quadrupol] -14403.205817
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000013 eV
added-field ion interaction 0.631766 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90623E-03 rms(broyden)= 0.90578E-03
rms(prec ) = 0.10144E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2917
12.3153 12.3153 3.7677 2.4317 2.4317 1.7655 1.7655 1.6714 1.6714 1.1046
1.1046 0.9374 0.9374 0.9506 0.8107 0.8107 0.6160 0.6160 0.5350 0.5350
0.5220 0.5220 0.0771 0.4394 0.3851 0.3631 0.3490 0.1880 0.1712 0.1655
0.1664 0.1680 0.3142 0.3142 0.2938 0.2794 0.2704 0.2292 0.2345 0.2437
0.2459 0.2511 0.2582
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28393907
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399455.16552402
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08562214
PAW double counting = 62167.42024424 -60546.60727525
entropy T*S EENTRO = 0.00154268
eigenvalues EBANDS = -2570.83006684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75677170 eV
energy without entropy = -417.75831439 energy(sigma->0) = -417.75728593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5934
total energy-change (2. order) :-0.2989926E-03 (-0.5058451E-06)
number of electron 674.0000015 magnetization -0.0020247
augmentation part 200.1916968 magnetization -0.0023534
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.019976 electrons x Angstroem
Tr[quadrupol] -14403.223936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000012 eV
added-field ion interaction 0.659158 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10943E-02 rms(broyden)= 0.10939E-02
rms(prec ) = 0.15027E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3138
12.8464 12.8464 4.0940 2.5432 2.5432 1.7263 1.7263 1.7205 1.7205 1.1047
1.0929 1.0929 0.9520 0.9520 0.7995 0.7995 0.6545 0.6545 0.5348 0.5348
0.5536 0.5247 0.0672 0.4462 0.4190 0.3743 0.3589 0.3539 0.1880 0.1713
0.1655 0.1668 0.1681 0.3116 0.3016 0.2910 0.2746 0.2705 0.2284 0.2345
0.2433 0.2458 0.2513 0.2577
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.31133205
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399455.53573941
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08649867
PAW double counting = 62167.59824081 -60546.78497447
entropy T*S EENTRO = 0.00153164
eigenvalues EBANDS = -2570.48870625
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75707070 eV
energy without entropy = -417.75860233 energy(sigma->0) = -417.75758124
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5049
total energy-change (2. order) :-0.3301795E-03 (-0.3826734E-06)
number of electron 674.0000015 magnetization -0.0090415
augmentation part 200.1916332 magnetization -0.0080378
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.018655 electrons x Angstroem
Tr[quadrupol] -14403.249101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.726866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11564E-02 rms(broyden)= 0.11561E-02
rms(prec ) = 0.16606E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2579
10.7888 10.7888 4.2728 2.2210 2.2210 2.0954 1.7048 1.4300 1.1101 1.1101
1.0665 0.8218 0.8218 0.7530 0.7530 0.6992 0.5543 0.5543 0.6230 0.5640
0.5180 0.0605 0.3884 0.3665 0.3665 0.1721 0.1673 0.1673 0.1652 0.3413
0.3107 0.2223 0.2977 0.2901 0.2783 0.2679 0.2599 0.2335 0.2464 0.2415
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.37904099
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399455.94067648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08679970
PAW double counting = 62167.68922495 -60546.87652880
entropy T*S EENTRO = 0.00153291
eigenvalues EBANDS = -2570.15154040
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75740088 eV
energy without entropy = -417.75893378 energy(sigma->0) = -417.75791184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4568
total energy-change (2. order) :-0.1533690E-03 (-0.1786542E-06)
number of electron 674.0000015 magnetization -0.0010276
augmentation part 200.1916942 magnetization 0.0013251
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.017922 electrons x Angstroem
Tr[quadrupol] -14403.263686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.751794 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96774E-03 rms(broyden)= 0.96737E-03
rms(prec ) = 0.13226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2524
10.8709 10.8709 4.5509 2.2510 2.1967 2.1967 1.7064 1.0973 1.0973 1.2586
1.1115 1.1115 0.8432 0.6991 0.6991 0.7033 0.6253 0.6253 0.5229 0.5229
0.5189 0.0587 0.4582 0.3776 0.3776 0.1653 0.1674 0.1674 0.1718 0.3520
0.3272 0.3089 0.2225 0.2975 0.2901 0.2785 0.2676 0.2598 0.2335 0.2411
0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40397017
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399456.17117106
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08676157
PAW double counting = 62167.69409510 -60546.88218124
entropy T*S EENTRO = 0.00153220
eigenvalues EBANDS = -2569.94530725
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75755424 eV
energy without entropy = -417.75908645 energy(sigma->0) = -417.75806498
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3461
total energy-change (2. order) :-0.2368800E-04 (-0.7922822E-07)
number of electron 674.0000015 magnetization 0.0002942
augmentation part 200.1915786 magnetization 0.0007294
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.017493 electrons x Angstroem
Tr[quadrupol] -14403.275121
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.785993 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60169E-03 rms(broyden)= 0.60111E-03
rms(prec ) = 0.85290E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2497
10.8778 10.8778 4.6737 2.2855 2.2855 2.1242 1.7588 1.0987 1.0987 1.3844
1.2407 1.2407 0.8580 0.7054 0.7054 0.7543 0.0591 0.5325 0.5325 0.6157
0.6157 0.5574 0.5574 0.3798 0.3798 0.1719 0.1652 0.1674 0.1674 0.3593
0.3354 0.3124 0.2192 0.2989 0.2933 0.2833 0.2700 0.2636 0.2599 0.2338
0.2398 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43816938
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399456.38411121
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08740340
PAW double counting = 62167.77200738 -60546.96014920
entropy T*S EENTRO = 0.00153264
eigenvalues EBANDS = -2569.76717658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75757793 eV
energy without entropy = -417.75911057 energy(sigma->0) = -417.75808881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3836
total energy-change (2. order) :-0.9030409E-04 (-0.9456698E-07)
number of electron 674.0000015 magnetization 0.0017142
augmentation part 200.1915493 magnetization 0.0018004
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.017131 electrons x Angstroem
Tr[quadrupol] -14403.287183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 0.820814 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30238E-03 rms(broyden)= 0.30121E-03
rms(prec ) = 0.38423E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2452
10.8458 10.8458 4.9183 2.3239 2.3239 2.1495 1.8047 1.5254 1.1320 1.1320
1.2605 1.2605 0.8157 0.8157 0.6500 0.6500 0.7018 0.7018 0.6170 0.0583
0.5206 0.5206 0.5203 0.4265 0.1724 0.1675 0.1675 0.1652 0.3791 0.3791
0.3576 0.2138 0.3304 0.3131 0.2939 0.2971 0.2808 0.2336 0.2375 0.2686
0.2582 0.2604 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.47299086
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399456.58857527
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08777866
PAW double counting = 62167.78899062 -60546.97719200
entropy T*S EENTRO = 0.00153457
eigenvalues EBANDS = -2569.59794195
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75766824 eV
energy without entropy = -417.75920280 energy(sigma->0) = -417.75817976
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3397
total energy-change (2. order) :-0.5965089E-04 (-0.6745128E-07)
number of electron 674.0000015 magnetization -0.0005011
augmentation part 200.1915186 magnetization -0.0006989
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.016721 electrons x Angstroem
Tr[quadrupol] -14403.298520
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.900974 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30205E-03 rms(broyden)= 0.30089E-03
rms(prec ) = 0.38283E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2442
10.5296 10.5296 5.3691 2.4040 2.4040 2.1552 1.9762 1.7309 1.3900 1.3900
1.1056 1.1056 0.9078 0.9078 0.7076 0.7076 0.7330 0.0571 0.6407 0.6407
0.5058 0.5058 0.5400 0.5400 0.3778 0.3778 0.1653 0.1673 0.1673 0.1792
0.1730 0.3648 0.3411 0.3136 0.3027 0.2939 0.2265 0.2334 0.2817 0.2764
0.2685 0.2599 0.2469 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.55315149
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399456.73208000
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08806018
PAW double counting = 62167.79425755 -60546.98250539
entropy T*S EENTRO = 0.00153526
eigenvalues EBANDS = -2569.53489324
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75772789 eV
energy without entropy = -417.75926314 energy(sigma->0) = -417.75823964
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3059
total energy-change (2. order) :-0.6092263E-04 (-0.4555853E-07)
number of electron 674.0000015 magnetization 0.0003135
augmentation part 200.1915525 magnetization 0.0006731
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.016335 electrons x Angstroem
Tr[quadrupol] -14403.310370
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.977651 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17864E-03 rms(broyden)= 0.17668E-03
rms(prec ) = 0.22264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1561
9.7590 7.0749 3.8050 2.8133 2.4856 2.1101 1.8679 1.6149 1.2888 1.2888
0.9654 0.6884 0.6884 0.8261 0.7860 0.7174 0.0387 0.6039 0.6039 0.5052
0.4972 0.4972 0.3980 0.1710 0.1710 0.1657 0.1668 0.3574 0.2139 0.3277
0.3277 0.3082 0.2348 0.2920 0.2469 0.2463 0.2645 0.2686 0.2729 0.2849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.62982895
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399456.87144886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08819130
PAW double counting = 62167.75621292 -60546.94456081
entropy T*S EENTRO = 0.00153433
eigenvalues EBANDS = -2569.47229291
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75778881 eV
energy without entropy = -417.75932314 energy(sigma->0) = -417.75830025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2957
total energy-change (2. order) :-0.3031896E-04 (-0.3273010E-07)
number of electron 674.0000015 magnetization 0.0005332
augmentation part 200.1915422 magnetization 0.0006866
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.016185 electrons x Angstroem
Tr[quadrupol] -14403.315572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.016961 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10041E-03 rms(broyden)= 0.96889E-04
rms(prec ) = 0.12319E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1657
9.7670 7.5746 3.8698 2.9781 2.3893 2.2035 1.9758 1.6471 1.2881 1.2881
0.9744 0.6814 0.6814 0.8240 0.7909 0.7909 0.6851 0.5955 0.5662 0.5662
0.0414 0.5040 0.4470 0.3757 0.3562 0.1708 0.1708 0.1657 0.1667 0.2101
0.3232 0.3145 0.2345 0.3027 0.2951 0.2839 0.2462 0.2462 0.2627 0.2690
0.2690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66913900
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399456.93660325
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08829268
PAW double counting = 62167.76106391 -60546.94945365
entropy T*S EENTRO = 0.00153548
eigenvalues EBANDS = -2569.44653957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75781913 eV
energy without entropy = -417.75935461 energy(sigma->0) = -417.75833096
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2708
total energy-change (2. order) :-0.1819790E-04 (-0.2078521E-07)
number of electron 674.0000015 magnetization 0.0000179
augmentation part 200.1915507 magnetization 0.0000610
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.016121 electrons x Angstroem
Tr[quadrupol] -14403.319361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 1.061034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99009E-04 rms(broyden)= 0.95441E-04
rms(prec ) = 0.10905E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1607
9.8079 7.6116 3.8693 2.9884 2.3581 2.2760 1.9692 1.7856 1.3257 1.3257
1.0206 1.0206 0.6788 0.6788 0.8271 0.8001 0.6978 0.6137 0.6137 0.0448
0.5566 0.4999 0.4581 0.3811 0.1708 0.1708 0.1657 0.1668 0.3572 0.3261
0.3261 0.3080 0.2129 0.2226 0.2932 0.2359 0.2840 0.2470 0.2498 0.2716
0.2688 0.2628
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71321205
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399456.96718131
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08831526
PAW double counting = 62167.75037503 -60546.93876465
entropy T*S EENTRO = 0.00153652
eigenvalues EBANDS = -2569.46007650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75783733 eV
energy without entropy = -417.75937385 energy(sigma->0) = -417.75834950
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2456
total energy-change (2. order) :-0.1612688E-04 (-0.1177508E-07)
number of electron 674.0000015 magnetization -0.0005249
augmentation part 200.1915585 magnetization -0.0004053
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.016004 electrons x Angstroem
Tr[quadrupol] -14403.323125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 1.101096 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67148E-04 rms(broyden)= 0.61771E-04
rms(prec ) = 0.73934E-04
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1655
9.8619 7.7320 3.9221 3.0146 2.3928 2.3928 2.0245 1.8098 1.5252 1.3524
1.1445 1.0158 0.6839 0.6839 0.8288 0.8009 0.7041 0.6216 0.6216 0.5706
0.5706 0.0468 0.5003 0.4407 0.3776 0.3552 0.1659 0.1659 0.1701 0.1701
0.1835 0.2089 0.3232 0.3176 0.3050 0.2959 0.2356 0.2834 0.2471 0.2486
0.2613 0.2690 0.2699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.75327406
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399456.99559367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08829253
PAW double counting = 62167.72418580 -60546.91254724
entropy T*S EENTRO = 0.00153487
eigenvalues EBANDS = -2569.47174607
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75785345 eV
energy without entropy = -417.75938833 energy(sigma->0) = -417.75836508
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2599
total energy-change (2. order) :-0.9789881E-05 (-0.1717921E-07)
number of electron 674.0000015 magnetization -0.0005249
augmentation part 200.1915585 magnetization -0.0004053
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.016330 electrons x Angstroem
Tr[quadrupol] -14403.297477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.587559 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.23973701
Ewald energy TEWEN = 349576.10411295
-Hartree energ DENC = -399457.01462377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08827337
PAW double counting = 62167.69992307 -60546.88819928
entropy T*S EENTRO = 0.00153721
eigenvalues EBANDS = -2568.93925712
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75786324 eV
energy without entropy = -417.75940046 energy(sigma->0) = -417.75837565
--------------------------------------------------------------------------------------------------------
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 -73.8972 2 -73.8963 3 -73.8990 4 -73.8907 5 -73.8910
6 -73.8739 7 -73.8916 8 -73.8905 9 -73.8754 10 -73.8897
11 -73.8911 12 -73.8914 13 -73.8749 14 -73.8891 15 -73.8898
16 -73.8709 17 -74.4148 18 -74.4081 19 -74.4201 20 -74.4075
21 -74.4130 22 -74.4088 23 -74.4095 24 -74.3820 25 -74.4132
26 -74.4179 27 -74.4063 28 -74.3868 29 -74.4277 30 -74.4203
31 -74.3819 32 -74.4217 33 -74.4074 34 -74.3962 35 -74.4186
36 -74.4047 37 -74.3996 38 -74.4069 39 -74.4067 40 -74.4000
41 -74.4013 42 -74.4127 43 -74.4084 44 -74.4056 45 -74.4031
46 -74.4096 47 -74.4052 48 -74.3965 49 -73.9556 50 -73.8732
51 -74.2122 52 -73.8817 53 -73.8767 54 -73.8996 55 -73.8726
56 -73.9135 57 -73.8762 58 -73.8787 59 -73.8943 60 -73.9075
61 -73.9088 62 -73.8897 63 -73.9161 64 -73.9077 65 -41.1657
66 -40.8973 67 -39.7990 68 -40.6966 69 -77.7377 70 -77.1682
71 -76.1077 72 -76.3418 73 -94.4687
E-fermi : -0.2327 XC(G=0): -5.1687 alpha+bet : -5.3829
Fermi energy: -0.2326865933
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4104 1.00000
2 -22.2887 1.00000
3 -21.4888 1.00000
4 -20.8303 1.00000
5 -10.1845 1.00000
6 -9.8760 1.00000
7 -9.8475 1.00000
8 -9.5251 1.00000
9 -8.4838 1.00000
10 -8.0203 1.00000
11 -8.0141 1.00000
12 -8.0108 1.00000
13 -8.0092 1.00000
14 -8.0042 1.00000
15 -8.0031 1.00000
16 -7.4954 1.00000
17 -7.3537 1.00000
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19 -7.1018 1.00000
20 -7.0796 1.00000
21 -7.0751 1.00000
22 -7.0032 1.00000
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24 -6.9339 1.00000
25 -6.9329 1.00000
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27 -6.9121 1.00000
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32 -6.4790 1.00000
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35 -6.4309 1.00000
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55 -6.0293 1.00000
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57 -6.0046 1.00000
58 -6.0003 1.00000
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88 -5.1490 1.00000
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96 -4.7307 1.00000
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206 -3.0098 1.00000
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275 -1.5278 1.00000
276 -1.5222 1.00000
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280 -1.4819 1.00000
281 -1.4627 1.00000
282 -1.4600 1.00000
283 -1.4536 1.00000
284 -1.4502 1.00000
285 -1.4446 1.00000
286 -1.4310 1.00000
287 -1.4229 1.00000
288 -1.3079 1.00000
289 -1.3066 1.00000
290 -1.2930 1.00000
291 -1.2902 1.00000
292 -1.2867 1.00000
293 -1.2844 1.00000
294 -1.2750 1.00000
295 -1.1966 1.00000
296 -1.1926 1.00000
297 -1.1811 1.00000
298 -1.0014 1.00000
299 -0.9960 1.00000
300 -0.9709 1.00000
301 -0.8038 1.00000
302 -0.7956 1.00000
303 -0.7744 1.00000
304 -0.7704 1.00000
305 -0.7678 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
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| |
| 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) -37.64193
E6 (eV) : -19.8889
E8 (eV) : -17.7531
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385192.86800384445.01044************ -208.22651 294.74256 140.56494
Hartree395375.31198394786.20426************ -80.33895 204.08910 178.98500
E(xc) -2991.12739 -2991.83520 -3010.79579 -0.49645 0.31021 -0.22351
Local ************************798584.10210 261.36417 -491.73102 -328.93362
n-local 309.47371 309.04821 245.14640 -0.70537 0.65144 -0.98650
augment 3336.16619 3337.40032 3450.23434 1.26065 -0.83702 0.51598
Kinetic 9854.87027 9861.50478 10173.53472 26.02320 -6.50513 10.33170
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61235 -39.55032 -26.56591 -0.00005 -0.01940 -0.03395
-------------------------------------------------------------------------------------
Total -63.69418 -63.70105 2.67274 -1.11931 0.70076 0.22005
in kB -32.99721 -33.00077 1.38463 -0.57987 0.36303 0.11400
external pressure = -21.54 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
11.086899960 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449970 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410080 0.000000000 0.000000000 0.034420552
length of vectors
11.086899960 11.086899960 29.052410080 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.670E+00 0.248E-01 0.286E+04 0.676E+00 -.193E-01 -.286E+04 -.107E-01 -.742E-03 -.105E+01 -.215E-03 -.110E-03 0.671E-02
-.204E+00 -.317E+00 0.286E+04 0.202E+00 0.328E+00 -.286E+04 0.631E-03 -.126E-01 -.104E+01 0.186E-03 -.357E-03 0.656E-02
-.304E+00 -.381E+00 0.286E+04 0.298E+00 0.383E+00 -.286E+04 0.988E-02 0.462E-02 -.105E+01 0.181E-03 -.525E-03 0.651E-02
-.189E+00 -.501E+00 0.286E+04 0.179E+00 0.509E+00 -.286E+04 0.695E-02 -.420E-02 -.110E+01 0.266E-03 -.286E-03 0.617E-02
-.778E+00 -.268E+00 0.286E+04 0.770E+00 0.240E+00 -.286E+04 0.943E-02 0.283E-01 -.106E+01 -.715E-04 0.304E-03 0.641E-02
-.179E+01 -.710E+00 0.286E+04 0.172E+01 0.681E+00 -.286E+04 0.766E-01 0.337E-01 -.109E+01 -.203E-03 0.467E-03 0.615E-02
-.872E+00 -.161E+00 0.287E+04 0.868E+00 0.148E+00 -.286E+04 0.519E-02 0.933E-02 -.110E+01 -.348E-03 0.284E-03 0.642E-02
-.193E+00 -.429E+00 0.286E+04 0.169E+00 0.448E+00 -.286E+04 0.230E-01 -.133E-01 -.106E+01 0.276E-03 0.263E-03 0.632E-02
0.142E+00 0.125E+01 0.286E+04 -.146E+00 -.119E+01 -.286E+04 0.288E-02 -.573E-01 -.110E+01 -.307E-03 -.975E-04 0.614E-02
0.334E+00 0.898E+00 0.286E+04 -.322E+00 -.858E+00 -.286E+04 -.147E-01 -.402E-01 -.107E+01 -.171E-03 -.239E-03 0.638E-02
0.201E+00 0.469E+00 0.286E+04 -.194E+00 -.459E+00 -.286E+04 -.578E-02 -.706E-02 -.111E+01 -.145E-03 -.153E-03 0.647E-02
0.612E+00 0.301E+00 0.286E+04 -.634E+00 -.277E+00 -.286E+04 0.211E-01 -.210E-01 -.108E+01 0.203E-03 -.686E-03 0.616E-02
0.891E+00 -.670E-01 0.286E+04 -.842E+00 0.407E-01 -.286E+04 -.488E-01 0.280E-01 -.108E+01 -.199E-03 0.501E-03 0.628E-02
0.789E+00 -.440E-01 0.286E+04 -.782E+00 0.205E-01 -.286E+04 -.870E-02 0.256E-01 -.107E+01 0.111E-03 0.172E-03 0.626E-02
0.105E+01 0.237E-01 0.286E+04 -.101E+01 -.246E-01 -.286E+04 -.408E-01 0.235E-02 -.107E+01 0.125E-03 0.360E-03 0.635E-02
0.836E+00 0.962E-01 0.286E+04 -.838E+00 -.910E-01 -.286E+04 -.227E-02 -.361E-02 -.984E+00 0.309E-03 0.993E-04 0.643E-02
0.275E+00 -.107E+01 0.105E+04 -.275E+00 0.105E+01 -.105E+04 0.550E-02 0.130E-01 -.413E+00 -.506E-03 -.163E-03 0.225E-01
-.114E+01 -.987E-01 0.106E+04 0.116E+01 0.100E+00 -.106E+04 -.177E-01 -.860E-02 -.390E+00 -.247E-03 0.502E-03 0.223E-01
-.185E+01 -.147E+01 0.105E+04 0.184E+01 0.148E+01 -.105E+04 0.782E-02 -.104E-01 -.400E+00 0.263E-03 -.306E-03 0.224E-01
0.403E+01 -.115E+01 0.105E+04 -.403E+01 0.113E+01 -.105E+04 -.181E-02 0.102E-01 -.369E+00 -.199E-03 0.592E-04 0.221E-01
-.571E+00 0.220E+01 0.106E+04 0.540E+00 -.219E+01 -.105E+04 0.304E-01 -.191E-01 -.404E+00 -.517E-04 -.431E-03 0.224E-01
0.250E+01 0.393E+01 0.105E+04 -.250E+01 -.391E+01 -.105E+04 0.595E-02 -.296E-01 -.376E+00 0.820E-04 0.145E-03 0.221E-01
0.734E+00 0.132E+00 0.106E+04 -.718E+00 -.947E-01 -.106E+04 -.128E-01 -.358E-01 -.391E+00 0.575E-03 -.261E-03 0.224E-01
0.108E+01 0.105E+01 0.105E+04 -.989E+00 -.100E+01 -.105E+04 -.710E-01 -.488E-01 -.442E+00 0.658E-04 0.446E-03 0.223E-01
-.290E+01 -.264E+00 0.106E+04 0.289E+01 0.289E+00 -.106E+04 0.886E-02 -.316E-01 -.404E+00 0.318E-03 0.208E-03 0.219E-01
-.393E+00 -.364E+01 0.106E+04 0.396E+00 0.362E+01 -.106E+04 -.416E-02 0.149E-01 -.427E+00 0.719E-03 -.492E-03 0.221E-01
0.115E-01 -.166E+01 0.106E+04 -.366E-01 0.165E+01 -.106E+04 0.274E-01 0.828E-02 -.360E+00 0.127E-03 -.259E-03 0.217E-01
0.183E+01 -.276E+01 0.106E+04 -.184E+01 0.269E+01 -.106E+04 0.965E-02 0.495E-01 -.421E+00 -.475E-03 -.316E-03 0.221E-01
-.254E+01 0.159E+01 0.106E+04 0.254E+01 -.157E+01 -.106E+04 0.131E-01 -.891E-02 -.446E+00 -.204E-03 0.510E-03 0.221E-01
-.111E+00 0.174E+01 0.106E+04 0.105E+00 -.172E+01 -.106E+04 0.353E-02 -.247E-01 -.412E+00 -.442E-03 -.396E-04 0.223E-01
-.114E+01 0.336E+01 0.106E+04 0.106E+01 -.333E+01 -.106E+04 0.660E-01 -.295E-01 -.424E+00 0.561E-04 0.193E-03 0.219E-01
-.160E+00 -.858E+00 0.106E+04 0.176E+00 0.876E+00 -.106E+04 -.457E-02 -.187E-01 -.406E+00 -.816E-04 0.209E-03 0.222E-01
0.746E+00 0.129E+02 -.757E+03 -.966E+00 -.128E+02 0.757E+03 0.231E+00 -.109E+00 0.144E+00 -.846E-04 -.189E-03 0.221E-01
0.111E+02 -.134E+02 -.771E+03 -.111E+02 0.132E+02 0.771E+03 0.288E-02 0.167E+00 0.222E+00 -.504E-03 -.818E-04 0.222E-01
0.165E+02 0.862E+01 -.788E+03 -.163E+02 -.847E+01 0.788E+03 -.272E+00 -.165E+00 0.735E-01 -.213E-03 0.149E-03 0.222E-01
0.690E+01 -.559E+01 -.779E+03 -.688E+01 0.559E+01 0.779E+03 -.220E-01 -.240E-03 0.440E+00 -.406E-03 0.222E-03 0.222E-01
-.266E+01 0.144E+02 -.774E+03 0.272E+01 -.144E+02 0.773E+03 -.495E-01 -.293E-01 0.524E+00 -.528E-04 -.431E-03 0.224E-01
-.699E+00 -.175E+00 -.787E+03 0.721E+00 0.179E+00 0.786E+03 -.172E-01 0.678E-03 0.468E+00 -.105E-04 -.341E-03 0.220E-01
0.407E+01 0.124E+02 -.777E+03 -.407E+01 -.124E+02 0.777E+03 -.400E-02 -.280E-02 0.438E+00 0.101E-03 -.335E-03 0.223E-01
0.493E+01 -.553E+01 -.779E+03 -.488E+01 0.553E+01 0.779E+03 -.468E-01 0.476E-02 0.524E+00 -.719E-03 -.735E-04 0.224E-01
-.106E+02 -.720E+01 -.777E+03 0.106E+02 0.719E+01 0.776E+03 0.474E-02 0.509E-02 0.463E+00 0.332E-03 0.213E-03 0.220E-01
-.137E+02 0.883E+01 -.753E+03 0.137E+02 -.890E+01 0.753E+03 -.117E-02 0.700E-01 0.524E+00 0.377E-03 0.190E-03 0.223E-01
-.731E+01 -.131E+02 -.748E+03 0.730E+01 0.131E+02 0.748E+03 0.189E-01 -.148E-01 0.407E+00 0.578E-03 -.709E-05 0.221E-01
-.263E+01 0.386E+01 -.777E+03 0.266E+01 -.390E+01 0.776E+03 -.299E-01 0.362E-01 0.528E+00 -.894E-04 0.566E-03 0.224E-01
-.514E+01 -.802E+01 -.782E+03 0.513E+01 0.800E+01 0.781E+03 -.629E-03 0.142E-01 0.461E+00 0.702E-03 -.220E-03 0.221E-01
0.242E+01 0.215E+01 -.782E+03 -.246E+01 -.212E+01 0.781E+03 0.405E-01 -.352E-01 0.519E+00 0.295E-03 0.162E-03 0.225E-01
0.849E+00 -.137E+02 -.771E+03 -.914E+00 0.137E+02 0.771E+03 0.651E-01 -.186E-01 0.543E+00 0.227E-04 0.213E-05 0.225E-01
-.386E+01 0.429E+01 -.789E+03 0.386E+01 -.430E+01 0.789E+03 0.109E-01 0.637E-02 0.382E+00 -.344E-03 0.186E-03 0.224E-01
-.385E+02 0.213E+02 -.243E+04 0.390E+02 -.214E+02 0.242E+04 -.527E+00 0.675E-01 0.110E+01 0.327E-03 -.149E-03 0.696E-02
0.461E+01 0.792E+02 -.256E+04 -.443E+01 -.796E+02 0.256E+04 -.189E+00 0.336E+00 0.983E+00 0.783E-05 -.361E-03 0.674E-02
0.589E+02 0.201E+02 -.244E+04 -.591E+02 -.203E+02 0.244E+04 0.962E-01 0.138E+00 0.206E+01 -.409E-03 -.105E-03 0.615E-02
-.318E+02 0.535E+02 -.260E+04 0.318E+02 -.535E+02 0.260E+04 -.147E-02 0.111E-01 0.683E+00 -.552E-04 -.895E-04 0.657E-02
0.107E+02 -.836E+02 -.253E+04 -.105E+02 0.840E+02 0.253E+04 -.185E+00 -.389E+00 0.822E+00 -.126E-03 0.132E-03 0.691E-02
0.493E+01 -.212E+02 -.263E+04 -.494E+01 0.212E+02 0.263E+04 0.126E-01 0.852E-03 0.929E+00 -.386E-03 -.439E-04 0.673E-02
0.429E+02 -.483E+02 -.259E+04 -.430E+02 0.486E+02 0.259E+04 0.136E+00 -.244E+00 0.741E+00 -.381E-03 0.959E-04 0.660E-02
0.150E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.238E-02 0.246E-01 0.950E+00 -.315E-04 -.105E-03 0.641E-02
0.325E+02 0.415E+02 -.260E+04 -.327E+02 -.418E+02 0.260E+04 0.188E+00 0.354E+00 0.120E+01 0.193E-04 0.466E-04 0.672E-02
0.366E+02 0.680E+01 -.260E+04 -.370E+02 -.679E+01 0.260E+04 0.376E+00 -.125E-01 0.108E+01 -.183E-03 0.141E-03 0.654E-02
-.634E+01 0.166E+02 -.263E+04 0.632E+01 -.166E+02 0.263E+04 0.124E-01 0.659E-03 0.973E+00 0.338E-04 0.338E-03 0.665E-02
-.536E+02 0.101E+02 -.258E+04 0.536E+02 -.101E+02 0.258E+04 -.404E-01 -.136E-01 0.813E+00 0.285E-03 0.107E-03 0.636E-02
-.557E+01 0.285E+01 -.263E+04 0.557E+01 -.291E+01 0.263E+04 0.110E-02 0.625E-01 0.988E+00 0.187E-03 -.452E-04 0.639E-02
-.446E+02 -.571E+02 -.257E+04 0.446E+02 0.571E+02 0.257E+04 0.147E-01 0.545E-01 0.525E+00 0.417E-03 0.191E-04 0.629E-02
-.761E+00 -.313E+02 -.262E+04 0.795E+00 0.313E+02 0.262E+04 -.338E-01 0.280E-01 0.963E+00 0.231E-03 0.905E-04 0.666E-02
-.104E+02 -.209E+02 -.262E+04 0.104E+02 0.209E+02 0.262E+04 0.346E-01 0.922E-03 0.980E+00 0.921E-04 -.798E-04 0.620E-02
-.482E+02 0.895E+02 -.276E+03 0.523E+02 -.964E+02 0.275E+03 -.401E+01 0.705E+01 0.114E+01 -.168E-04 0.864E-05 -.634E-03
-.481E+02 -.664E+02 -.253E+03 0.519E+02 0.719E+02 0.249E+03 -.378E+01 -.565E+01 0.395E+01 -.117E-04 -.262E-04 -.602E-03
-.345E+02 0.868E+00 -.315E+03 0.410E+02 -.565E+00 0.316E+03 -.674E+01 -.348E+00 -.175E+01 -.984E-04 -.120E-04 -.634E-03
0.540E+02 -.785E+02 -.326E+03 -.577E+02 0.859E+02 0.328E+03 0.364E+01 -.730E+01 -.165E+01 0.118E-04 -.844E-04 -.638E-03
0.226E+01 0.272E+02 -.170E+04 -.335E+02 -.210E+02 0.172E+04 0.311E+02 -.622E+01 -.224E+02 -.751E-04 -.574E-04 -.395E-02
0.141E+03 0.630E+02 -.187E+04 -.158E+03 -.100E+03 0.186E+04 0.170E+02 0.373E+02 0.487E+01 -.178E-03 0.328E-04 -.399E-02
-.324E+03 0.297E+02 -.142E+04 0.374E+03 -.314E+02 0.141E+04 -.492E+02 0.176E+01 0.102E+02 -.106E-03 -.576E-04 -.381E-02
0.144E+03 -.251E+03 -.142E+04 -.169E+03 0.296E+03 0.144E+04 0.237E+02 -.433E+02 -.153E+02 -.204E-04 -.101E-03 -.380E-02
0.956E+02 0.193E+03 -.146E+04 -.997E+02 -.201E+03 0.146E+04 0.423E+01 0.563E+01 -.204E+01 -.531E-04 -.424E-04 -.381E-02
-----------------------------------------------------------------------------------------------
-.159E+02 0.110E+02 0.232E+02 0.284E-12 -.853E-13 0.121E-10 0.159E+02 -.110E+02 -.241E+02 -.536E-03 -.334E-03 0.896E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08406 6.40066 29.03841 -0.004428 0.004744 -0.042501
9.69876 8.80006 29.03820 -0.000914 -0.002578 -0.045952
8.31342 6.40070 29.03828 0.003740 0.006146 -0.042803
6.92691 8.80090 29.03549 -0.002377 0.003555 -0.062673
12.46992 3.99944 29.03990 0.001937 0.000635 -0.025792
11.08321 1.59907 29.03602 -0.000140 0.004854 -0.054974
9.69872 3.99941 29.03588 0.000355 -0.002798 -0.058932
2.76889 1.59947 29.03969 -0.001198 0.005946 -0.032270
15.24195 8.80217 29.03619 -0.001492 0.002486 -0.053431
13.85591 6.40111 29.03927 -0.002335 -0.000639 -0.025711
12.47055 8.80081 29.03619 0.001477 0.003348 -0.054398
5.54127 6.40104 29.03885 -0.000913 0.002097 -0.029910
8.31422 1.59880 29.03596 0.001011 0.002174 -0.056557
6.92774 3.99959 29.03894 -0.001496 0.002219 -0.032644
5.54169 1.59883 29.03951 -0.003141 0.001709 -0.029161
4.15501 3.99977 29.03816 -0.004413 0.001692 -0.032408
12.47022 7.19817 2.27541 0.005048 -0.006568 -0.025151
11.08596 4.80018 2.27483 0.007365 -0.006447 -0.028016
9.69911 7.19945 2.27882 0.003444 -0.003201 -0.008660
2.77300 4.79659 2.28496 0.002011 -0.003762 0.005785
11.08333 9.59994 2.27515 -0.000323 -0.001951 -0.027086
4.15392 2.40267 2.28371 -0.000874 -0.004295 0.001788
8.31459 9.60068 2.27406 0.003808 0.001074 -0.032432
1.39050 2.40261 2.28049 0.018688 0.007009 -0.011741
8.31363 4.80061 2.27346 -0.000802 -0.006751 -0.031000
6.92818 7.20012 2.27400 -0.000769 -0.002783 -0.022710
5.53755 4.79744 2.28071 0.002613 -0.003990 -0.011073
4.15525 7.19468 2.27645 0.000349 -0.015641 -0.021531
9.70072 2.39752 2.27460 0.007606 0.003703 -0.025845
13.85750 9.60139 2.27444 -0.002383 -0.004037 -0.030325
6.92237 2.40094 2.27635 -0.012433 0.005358 -0.025338
11.08505 0.00033 2.27317 0.011513 -0.000855 -0.037027
5.53123 3.19729 4.53946 0.010905 0.000635 0.070652
4.15772 5.58853 4.54530 0.004913 0.010405 0.079837
2.78301 3.20144 4.55647 -0.012241 -0.008540 0.072522
12.47101 5.59570 4.52887 -0.005237 0.002357 0.065482
6.93301 0.79605 4.52174 0.002413 0.001251 0.049149
11.08950 7.99573 4.52538 0.003809 0.004317 0.049293
4.15662 0.79058 4.52673 -0.001842 -0.005129 0.062295
13.86171 7.99672 4.52030 0.001097 0.003285 0.046289
9.70055 5.59166 4.52831 -0.004009 -0.005437 0.054837
8.31930 3.18830 4.51485 -0.001958 -0.001177 0.036553
6.93164 5.59933 4.52111 0.006100 0.003671 0.050301
11.08968 3.19217 4.52199 -0.003005 -0.001284 0.053588
8.31303 7.99568 4.52641 -0.006327 0.000583 0.051026
1.38371 0.79694 4.52104 -0.001070 -0.001866 0.049691
5.53954 7.99969 4.51751 0.000555 0.001651 0.043928
9.70158 0.79421 4.53122 0.001997 0.000914 0.041849
6.95413 3.98589 6.77892 -0.014452 -0.005079 -0.015664
5.55318 1.56630 6.81571 -0.001234 -0.001513 0.010675
4.15642 3.98137 6.88083 -0.017073 0.007922 -0.018170
8.32020 1.58496 6.83479 -0.000399 -0.006865 0.007413
5.55620 6.40735 6.81204 -0.011538 -0.001797 0.012586
15.24609 8.79142 6.82681 0.000239 0.001867 0.003098
13.84895 6.40420 6.82067 0.004028 -0.002706 0.006565
12.47595 8.78749 6.82443 -0.002069 0.003039 0.001937
2.76427 1.56713 6.81933 0.000765 0.004469 0.012567
12.45289 3.99017 6.82224 -0.000038 -0.000440 0.007771
11.08618 1.58671 6.82750 -0.002580 0.000290 0.007307
9.70499 3.98781 6.82951 0.012043 0.003309 0.004783
9.70242 8.78215 6.82573 -0.004613 -0.001012 0.001284
8.32021 6.38966 6.83900 0.004261 0.007901 0.013061
6.93065 8.78773 6.82323 0.000122 -0.001937 0.000596
11.08427 6.39032 6.82814 -0.003901 -0.001447 0.000428
7.25736 3.38919 9.57792 0.053789 0.077850 -0.142133
7.25433 4.91994 9.21848 0.015699 -0.100790 -0.109284
5.18392 4.15307 9.37832 -0.245182 -0.043820 -0.177934
3.80404 4.93801 9.31997 -0.110044 0.091798 0.025040
6.76371 4.22469 9.72484 -0.154419 0.019092 -0.508736
4.20737 4.07117 9.12412 0.076077 -0.070406 0.063536
8.48966 4.48302 11.75881 1.005093 0.143333 0.085348
6.46846 5.70881 12.44419 -0.768293 1.727994 0.309755
7.08310 4.49308 12.04850 0.137088 -1.849143 0.531359
-----------------------------------------------------------------------------------
total drift: 0.000241 0.000317 0.007760
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3997952366 eV
energy without entropy= -455.4013324494 energy(sigma->0) = -455.40030764
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.375 0.215 7.202 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.214 7.203 7.793
5 0.375 0.214 7.203 7.792
6 0.375 0.214 7.205 7.794
7 0.375 0.214 7.203 7.793
8 0.375 0.214 7.203 7.792
9 0.375 0.214 7.205 7.794
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.793
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.205 7.794
14 0.375 0.214 7.203 7.792
15 0.375 0.214 7.203 7.792
16 0.376 0.213 7.203 7.793
17 0.366 0.275 7.198 7.838
18 0.366 0.274 7.198 7.839
19 0.366 0.275 7.197 7.838
20 0.366 0.274 7.198 7.837
21 0.366 0.274 7.198 7.838
22 0.366 0.274 7.198 7.838
23 0.366 0.275 7.198 7.839
24 0.365 0.273 7.202 7.840
25 0.366 0.275 7.198 7.839
26 0.366 0.275 7.198 7.839
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.366 0.275 7.196 7.837
30 0.366 0.274 7.196 7.837
31 0.365 0.274 7.202 7.841
32 0.366 0.275 7.196 7.837
33 0.366 0.275 7.197 7.839
34 0.366 0.274 7.197 7.837
35 0.366 0.275 7.194 7.835
36 0.366 0.274 7.198 7.838
37 0.366 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.274 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.367 0.275 7.198 7.840
43 0.366 0.274 7.199 7.840
44 0.366 0.274 7.198 7.838
45 0.365 0.273 7.199 7.837
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.839
48 0.366 0.274 7.199 7.839
49 0.378 0.224 7.215 7.817
50 0.375 0.214 7.210 7.799
51 0.355 0.239 7.168 7.761
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.803
54 0.376 0.215 7.201 7.792
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.209 7.795
58 0.375 0.213 7.208 7.796
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.200 7.793
62 0.377 0.217 7.204 7.798
63 0.376 0.216 7.200 7.793
64 0.376 0.216 7.200 7.792
65 1.153 0.614 0.349 2.116
66 1.139 0.620 0.342 2.100
67 1.129 0.719 0.331 2.178
68 1.172 0.627 0.351 2.150
69 0.147 0.643 0.000 0.791
70 0.147 0.639 0.000 0.786
71 0.154 0.627 0.000 0.782
72 0.154 0.628 0.000 0.783
73 0.520 0.703 0.123 1.347
--------------------------------------------------
tot 29.42 21.50 462.34 513.26
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): 6572.255
User time (sec): 5119.573
System time (sec): 1452.681
Elapsed time (sec): 6577.899
Maximum memory used (kb): 219884.
Average memory used (kb): N/A
Minor page faults: 157144
Major page faults: 0
Voluntary context switches: 3586