iterations/neb2_max1_image04_iter1_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 17:53:34
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 2.80 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 19 2.77 24 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 34 2.77 28 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 48 2.77 32 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 2.80
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 27 2.77 49 2.77 39 2.77 31 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 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 2.81 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- 32 2.76 42 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 2.81 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 0.594 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)
0.666428890 0.666628450 0.999516940
0.416530470 0.916525360 0.999509620
0.416524070 0.666631950 0.999512290
0.166475800 0.916612520 0.999416560
0.916471430 0.416541340 0.999567910
0.916394620 0.166542020 0.999434530
0.666521330 0.416537600 0.999430010
0.166450610 0.166584000 0.999560870
0.916397260 0.916746160 0.999440510
0.916416370 0.666675970 0.999546180
0.666496950 0.916603720 0.999440550
0.166468360 0.666667950 0.999531640
0.666655960 0.166514050 0.999432730
0.416579940 0.416555990 0.999535000
0.416581880 0.166517320 0.999554390
0.166478910 0.416575430 0.999507950
0.749924960 0.749687910 0.078324000
0.749944650 0.499939430 0.078304060
0.499914150 0.749821600 0.078441620
0.000334210 0.499562340 0.078653500
0.499759810 0.999833450 0.078315290
0.249547020 0.250240090 0.078610650
0.249991500 0.999910540 0.078277740
0.000302990 0.250232160 0.078499660
0.499867670 0.499984030 0.078256970
0.249951360 0.749891840 0.078275180
0.249638600 0.499651910 0.078507220
0.000126360 0.749323680 0.078360010
0.750120570 0.249699720 0.078296040
0.749906230 0.999984590 0.078290650
0.499342730 0.250057140 0.078356760
0.999813290 0.000034960 0.078246920
0.332396700 0.332997450 0.156248890
0.083988280 0.582044550 0.156449780
0.084303270 0.333430250 0.156834960
0.833446050 0.582791290 0.155884840
0.583878180 0.082908520 0.155640220
0.583855810 0.832754170 0.155765250
0.333742410 0.082339040 0.155811430
0.833848410 0.832857290 0.155590520
0.583769960 0.582370730 0.155865720
0.584340130 0.332061530 0.155403070
0.333623490 0.583169230 0.155618070
0.834017490 0.332464010 0.155648470
0.333430340 0.832750110 0.155800410
0.083303950 0.083001600 0.155615980
0.083062730 0.833167400 0.155494310
0.833689410 0.082717030 0.155966460
0.419672870 0.415130650 0.233334360
0.419310030 0.163131330 0.234600490
0.167565310 0.414659000 0.236841590
0.667914470 0.165074620 0.235257030
0.167487070 0.667325040 0.234473740
0.917329640 0.915626820 0.234982400
0.915627620 0.666997400 0.234771270
0.667677490 0.915216700 0.234900440
0.167718240 0.163217150 0.234725290
0.915419220 0.415575910 0.234825510
0.917306240 0.165255840 0.235006380
0.667689040 0.415329500 0.235075350
0.417793070 0.914660600 0.234945440
0.417711890 0.665480880 0.235401860
0.167498220 0.915241960 0.234859220
0.666986130 0.665551360 0.235028380
0.478115670 0.352975110 0.329676500
0.398113070 0.512442480 0.317301480
0.251315980 0.432553940 0.322810740
0.085979820 0.514300070 0.320797430
0.390069100 0.439994590 0.334728250
0.167462210 0.424031180 0.314056560
0.532204100 0.466905180 0.404746980
0.286328540 0.594387200 0.428312080
0.404813560 0.468115450 0.414730260
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)
0.66642889 0.66662845 0.99951694
0.41653047 0.91652536 0.99950962
0.41652407 0.66663195 0.99951229
0.16647580 0.91661252 0.99941656
0.91647143 0.41654134 0.99956791
0.91639462 0.16654202 0.99943453
0.66652133 0.41653760 0.99943001
0.16645061 0.16658400 0.99956087
0.91639726 0.91674616 0.99944051
0.91641637 0.66667597 0.99954618
0.66649695 0.91660372 0.99944055
0.16646836 0.66666795 0.99953164
0.66665596 0.16651405 0.99943273
0.41657994 0.41655599 0.99953500
0.41658188 0.16651732 0.99955439
0.16647891 0.41657543 0.99950795
0.74992496 0.74968791 0.07832400
0.74994465 0.49993943 0.07830406
0.49991415 0.74982160 0.07844162
0.00033421 0.49956234 0.07865350
0.49975981 0.99983345 0.07831529
0.24954702 0.25024009 0.07861065
0.24999150 0.99991054 0.07827774
0.00030299 0.25023216 0.07849966
0.49986767 0.49998403 0.07825697
0.24995136 0.74989184 0.07827518
0.24963860 0.49965191 0.07850722
0.00012636 0.74932368 0.07836001
0.75012057 0.24969972 0.07829604
0.74990623 0.99998459 0.07829065
0.49934273 0.25005714 0.07835676
0.99981329 0.00003496 0.07824692
0.33239670 0.33299745 0.15624889
0.08398828 0.58204455 0.15644978
0.08430327 0.33343025 0.15683496
0.83344605 0.58279129 0.15588484
0.58387818 0.08290852 0.15564022
0.58385581 0.83275417 0.15576525
0.33374241 0.08233904 0.15581143
0.83384841 0.83285729 0.15559052
0.58376996 0.58237073 0.15586572
0.58434013 0.33206153 0.15540307
0.33362349 0.58316923 0.15561807
0.83401749 0.33246401 0.15564847
0.33343034 0.83275011 0.15580041
0.08330395 0.08300160 0.15561598
0.08306273 0.83316740 0.15549431
0.83368941 0.08271703 0.15596646
0.41967287 0.41513065 0.23333436
0.41931003 0.16313133 0.23460049
0.16756531 0.41465900 0.23684159
0.66791447 0.16507462 0.23525703
0.16748707 0.66732504 0.23447374
0.91732964 0.91562682 0.23498240
0.91562762 0.66699740 0.23477127
0.66767749 0.91521670 0.23490044
0.16771824 0.16321715 0.23472529
0.91541922 0.41557591 0.23482551
0.91730624 0.16525584 0.23500638
0.66768904 0.41532950 0.23507535
0.41779307 0.91466060 0.23494544
0.41771189 0.66548088 0.23540186
0.16749822 0.91524196 0.23485922
0.66698613 0.66555136 0.23502838
0.47811567 0.35297511 0.32967650
0.39811307 0.51244248 0.31730148
0.25131598 0.43255394 0.32281074
0.08597982 0.51430007 0.32079743
0.39006910 0.43999459 0.33472825
0.16746221 0.42403118 0.31405656
0.53220410 0.46690518 0.40474698
0.28632854 0.59438720 0.42831208
0.40481356 0.46811545 0.41473026
position of ions in cartesian coordinates (Angst):
11.08405190 6.40065774 29.03837602
9.69874413 8.80005217 29.03816336
8.31340156 6.40069135 29.03824093
6.92689619 8.80088904 29.03545974
12.46990314 3.99943710 29.03985682
11.08319283 1.59905937 29.03598181
9.69871065 3.99940119 29.03585050
2.76887133 1.59946244 29.03965230
15.24194122 8.80217219 29.03615555
13.85590150 6.40111401 29.03922552
12.47053187 8.80080455 29.03615671
5.54125848 6.40103700 29.03880309
8.31421024 1.59879082 29.03592952
6.92773741 3.99957776 29.03890071
5.54168206 1.59882221 29.03946404
4.15500008 3.99976441 29.03811484
12.47020043 7.19815622 2.27550097
11.08595053 4.80018694 2.27492166
9.69909670 7.19943985 2.27891811
2.77300419 4.79656630 2.28507374
11.08331373 9.59993788 2.27524792
4.15389627 2.40268949 2.28382884
8.31458480 9.60067807 2.27415700
1.39050868 2.40261335 2.28060431
8.31361931 4.80061517 2.27355358
6.92817362 7.20011426 2.27408263
5.53751355 4.79742631 2.28082395
4.15523927 7.19465905 2.27654714
9.70070962 2.39750111 2.27468866
13.85749990 9.60138906 2.27453207
6.92234214 2.40093289 2.27645272
11.08502372 0.00033567 2.27326161
5.53120366 3.19728734 4.53940683
4.15770450 5.58852229 4.54524317
2.78301583 3.20144289 4.55643357
12.47100734 5.59569215 4.52883030
6.93299820 0.79604922 4.52172350
11.08948204 7.99571999 4.52535592
4.15661106 0.79058134 4.52669756
13.86169662 7.99671010 4.52027959
9.70054215 5.59165412 4.52827481
8.31928704 3.18830107 4.51483372
6.93161971 5.59932095 4.52107999
11.08966608 3.19216550 4.52196318
8.31301740 7.99568101 4.52637740
1.38369778 0.79694294 4.52101927
5.53952998 7.99968763 4.51748446
9.70156880 0.79421063 4.53120155
6.95412711 3.98589230 6.77892551
5.55315872 1.56631150 6.81570964
4.15642125 3.98136374 6.88081900
8.32018381 1.58497007 6.83478371
5.55619536 6.40734608 6.81202725
15.24607342 8.79142481 6.82680505
13.84893854 6.40420023 6.82067121
12.47593153 8.78748703 6.82442391
2.76426145 1.56713551 6.81933538
12.45288558 3.99016748 6.82224701
11.08617000 1.58671007 6.82750172
9.70495990 3.98780157 6.82950547
9.70240525 8.78214761 6.82573127
8.32018990 6.38963931 6.83899137
6.93063402 8.78772956 6.82322637
11.08425916 6.39031602 6.82814088
7.25752047 3.38910359 9.57789687
7.25453903 4.92023544 9.21837272
5.18415625 4.15318267 9.37843000
3.80424637 4.93807116 9.31993849
6.76374509 4.22462434 9.72466238
4.20723240 4.07135107 9.12409997
8.48875912 4.48300737 11.75887524
6.46945158 5.70703071 12.44349819
7.08310202 4.49462782 12.04891359
--------------------------------------------------------------------------------------------------------
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) : 0.4219822E+04 (-0.2538448E+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] -14405.255982
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 = 1353.64726531
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -400057.18660292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00347450
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00032305
eigenvalues EBANDS = 2457.17626057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.82155341 eV
energy without entropy = 4219.82123036 energy(sigma->0) = 4219.82144572
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4325299E+04 (-0.3926611E+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] -14405.255982
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 = 1353.64726531
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -400057.18660292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00347450
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00286792
eigenvalues EBANDS = -1868.11999546
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.47789360 eV
energy without entropy = -105.47502568 energy(sigma->0) = -105.47693762
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10264
total energy-change (2. order) :-0.3213916E+03 (-0.3008524E+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] -14405.255982
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 = 1353.64726531
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -400057.18660292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00347450
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01464314
eigenvalues EBANDS = -2189.52905973
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.86944680 eV
energy without entropy = -426.88408994 energy(sigma->0) = -426.87432785
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10920
total energy-change (2. order) :-0.8516324E+01 (-0.8413856E+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] -14405.255982
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 = 1353.64726531
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -400057.18660292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00347450
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01522195
eigenvalues EBANDS = -2198.04596207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.38577033 eV
energy without entropy = -435.40099228 energy(sigma->0) = -435.39084431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2778120E+00 (-0.2771577E+00)
number of electron 674.0000014 magnetization 69.8812435
augmentation part 188.3745706 magnetization 53.6085215
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14405.255982
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) = 0.10122E+02 rms(broyden)= 0.10121E+02
rms(prec ) = 0.10195E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64726531
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -400057.18660292
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.00347450
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01522158
eigenvalues EBANDS = -2198.32377370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.66358234 eV
energy without entropy = -435.67880392 energy(sigma->0) = -435.66865620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4796348E+02 (-0.1089763E+02)
number of electron 674.0000015 magnetization 66.9558076
augmentation part 199.4888050 magnetization 50.8026010
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.791611 electrons x Angstroem
Tr[quadrupol] -14391.067656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018332 eV
added-field ion interaction 19.035054 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72154E+01 rms(broyden)= 0.72148E+01
rms(prec ) = 0.76787E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9328
0.9328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.66890706
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399201.85787955
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.15791373
PAW double counting = 52207.80352556 -50499.90757363
entropy T*S EENTRO = 0.02089573
eigenvalues EBANDS = -2939.91480379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.70010569 eV
energy without entropy = -387.72100143 energy(sigma->0) = -387.70707094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11270
total energy-change (2. order) :-0.3836402E+03 (-0.4206548E+02)
number of electron 674.0000013 magnetization 65.3177914
augmentation part 182.3330980 magnetization 47.1596145
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -6.301892 electrons x Angstroem
Tr[quadrupol] -14410.003930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.161823 eV
added-field ion interaction -170.337536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14383E+02 rms(broyden)= 0.14383E+02
rms(prec ) = 0.19186E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6357
1.1055 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1182.15282676
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -400114.18455095
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.94270764
PAW double counting = 56419.17683653 -54746.14509430
entropy T*S EENTRO = 0.00272092
eigenvalues EBANDS = -2178.61470957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -771.34035377 eV
energy without entropy = -771.34307470 energy(sigma->0) = -771.34126075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10095
total energy-change (2. order) : 0.2702359E+03 (-0.1176120E+02)
number of electron 674.0000015 magnetization 62.5902173
augmentation part 196.1702607 magnetization 49.8468364
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.597278 electrons x Angstroem
Tr[quadrupol] -14409.142363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.197349 eV
added-field ion interaction 77.952630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91862E+01 rms(broyden)= 0.91858E+01
rms(prec ) = 0.10496E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6475
1.4395 0.3416 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1431.40746676
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399803.24922104
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.29524393
PAW double counting = 58469.99287723 -56822.08141609
entropy T*S EENTRO = 0.01202768
eigenvalues EBANDS = -2443.81036835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -501.10448068 eV
energy without entropy = -501.11650836 energy(sigma->0) = -501.10848991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10193
total energy-change (2. order) : 0.9694793E+02 (-0.6962702E+01)
number of electron 674.0000015 magnetization 60.3320313
augmentation part 201.2061009 magnetization 47.8456612
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.036819 electrons x Angstroem
Tr[quadrupol] -14387.353880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000040 eV
added-field ion interaction 0.775502 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52529E+01 rms(broyden)= 0.52528E+01
rms(prec ) = 0.67264E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7108
1.7232 0.5919 0.4029 0.1251
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.42764816
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399172.07226900
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.62770377
PAW double counting = 61179.62123006 -59560.47673461
entropy T*S EENTRO = 0.00197536
eigenvalues EBANDS = -2876.61501007
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.15654712 eV
energy without entropy = -404.15852248 energy(sigma->0) = -404.15720558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10308
total energy-change (2. order) : 0.4960206E+01 (-0.4422104E+01)
number of electron 674.0000015 magnetization 58.7180383
augmentation part 200.1059920 magnetization 44.1137745
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.159881 electrons x Angstroem
Tr[quadrupol] -14408.466180
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.136476 eV
added-field ion interaction -58.380684 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47683E+01 rms(broyden)= 0.47678E+01
rms(prec ) = 0.67331E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6874
1.8807 0.6765 0.3751 0.3751 0.1298
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.13502536
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399703.92246574
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.27769039
PAW double counting = 61634.78099598 -60008.40268041
entropy T*S EENTRO = -0.01953468
eigenvalues EBANDS = -2287.37428147
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.19634137 eV
energy without entropy = -399.17680669 energy(sigma->0) = -399.18982981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10246
total energy-change (2. order) : 0.1063304E+02 (-0.2428616E+01)
number of electron 674.0000015 magnetization 56.9121816
augmentation part 199.5309244 magnetization 41.4856316
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.524509 electrons x Angstroem
Tr[quadrupol] -14420.431940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008048 eV
added-field ion interaction -17.307108 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45779E+01 rms(broyden)= 0.45776E+01
rms(prec ) = 0.58593E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6773
2.1753 0.7518 0.4038 0.4038 0.1331 0.1957
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.33702905
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399957.01717091
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.88299950
PAW double counting = 62121.88000780 -60496.74549088
entropy T*S EENTRO = 0.00022088
eigenvalues EBANDS = -2066.22980586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.56330123 eV
energy without entropy = -388.56352211 energy(sigma->0) = -388.56337486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9954
total energy-change (2. order) : 0.1342567E+02 (-0.7815917E+00)
number of electron 674.0000015 magnetization 55.9785947
augmentation part 200.5227847 magnetization 40.1778499
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.228824 electrons x Angstroem
Tr[quadrupol] -14411.543237
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001532 eV
added-field ion interaction 8.915924 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27857E+01 rms(broyden)= 0.27849E+01
rms(prec ) = 0.34789E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6375
2.0776 0.6502 0.6502 0.3573 0.3573 0.1316 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.56657819
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399756.64471252
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.15535711
PAW double counting = 62924.64937849 -61308.92441621
entropy T*S EENTRO = -0.00153760
eigenvalues EBANDS = -2268.26719236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.13763570 eV
energy without entropy = -375.13609809 energy(sigma->0) = -375.13712316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10138
total energy-change (2. order) :-0.9155161E-01 (-0.3103896E+00)
number of electron 674.0000015 magnetization 55.3616398
augmentation part 200.8589455 magnetization 39.3787435
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.416929 electrons x Angstroem
Tr[quadrupol] -14407.254372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005085 eV
added-field ion interaction 11.269409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23563E+01 rms(broyden)= 0.23562E+01
rms(prec ) = 0.30097E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5903
2.0830 0.5258 0.5258 0.4157 0.4157 0.4167 0.1321 0.2072
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.91650898
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399658.95351615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.22235435
PAW double counting = 62663.35189998 -61045.57204639
entropy T*S EENTRO = -0.00600861
eigenvalues EBANDS = -2369.51728865
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.22918730 eV
energy without entropy = -375.22317869 energy(sigma->0) = -375.22718443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10108
total energy-change (2. order) : 0.9212557E+00 (-0.1230953E+00)
number of electron 674.0000015 magnetization 54.0523797
augmentation part 200.9030686 magnetization 38.0364952
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.424784 electrons x Angstroem
Tr[quadrupol] -14404.866413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005279 eV
added-field ion interaction 15.283912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15398E+01 rms(broyden)= 0.15398E+01
rms(prec ) = 0.18292E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6149
2.1307 0.7372 0.7372 0.6068 0.3818 0.3818 0.1319 0.2259 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.93081923
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399605.00524971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.50842776
PAW double counting = 62644.94889758 -61026.96105033
entropy T*S EENTRO = -0.01110852
eigenvalues EBANDS = -2425.04757677
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.30793156 eV
energy without entropy = -374.29682304 energy(sigma->0) = -374.30422872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10458
total energy-change (2. order) :-0.3235206E+01 (-0.1258879E+00)
number of electron 674.0000015 magnetization 52.0623031
augmentation part 201.0240210 magnetization 36.0282521
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.476277 electrons x Angstroem
Tr[quadrupol] -14399.855867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006636 eV
added-field ion interaction 12.873576 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12209E+01 rms(broyden)= 0.12208E+01
rms(prec ) = 0.13450E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6271
2.1009 0.9035 0.9035 0.5393 0.5393 0.3608 0.3608 0.1319 0.2260 0.2049
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.51912501
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399513.11429627
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.37990996
PAW double counting = 62737.26807555 -61120.29843542
entropy T*S EENTRO = -0.00425845
eigenvalues EBANDS = -2513.62216680
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.54313721 eV
energy without entropy = -377.53887876 energy(sigma->0) = -377.54171773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10612
total energy-change (2. order) :-0.5702619E+01 (-0.1308779E+00)
number of electron 674.0000015 magnetization 49.6385525
augmentation part 200.9506111 magnetization 34.4227204
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.590781 electrons x Angstroem
Tr[quadrupol] -14398.522871
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010211 eV
added-field ion interaction 33.595155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14584E+01 rms(broyden)= 0.14584E+01
rms(prec ) = 0.17836E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6391
1.8253 1.0953 1.0953 0.7076 0.7076 0.3582 0.3582 0.3258 0.1319 0.2329
0.1921
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.23712993
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399483.20784445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.35080552
PAW double counting = 62696.77604404 -61078.56265967
entropy T*S EENTRO = -0.02264085
eigenvalues EBANDS = -2568.14549990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.24575617 eV
energy without entropy = -383.22311533 energy(sigma->0) = -383.23820922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10939
total energy-change (2. order) :-0.3773961E+01 (-0.1571917E+00)
number of electron 674.0000015 magnetization 47.5983486
augmentation part 200.5892181 magnetization 32.3239731
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.640613 electrons x Angstroem
Tr[quadrupol] -14398.733885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012006 eV
added-field ion interaction 26.872212 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10249E+01 rms(broyden)= 0.10249E+01
rms(prec ) = 0.12141E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6561
1.7365 1.7365 0.9491 0.6989 0.6989 0.5592 0.3537 0.3537 0.1319 0.2458
0.2190 0.1896
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.51239141
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399515.26871676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.04409467
PAW double counting = 62540.54550064 -60919.15009752
entropy T*S EENTRO = -0.00461013
eigenvalues EBANDS = -2534.02718907
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.01971755 eV
energy without entropy = -387.01510742 energy(sigma->0) = -387.01818084
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10525
total energy-change (2. order) :-0.3317789E+01 (-0.7894141E-01)
number of electron 674.0000015 magnetization 44.8743526
augmentation part 200.4333204 magnetization 30.1807250
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.713643 electrons x Angstroem
Tr[quadrupol] -14398.881677
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014899 eV
added-field ion interaction 25.677179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72301E+00 rms(broyden)= 0.72299E+00
rms(prec ) = 0.81078E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6705
1.9219 1.9219 0.9703 0.6773 0.6773 0.6745 0.3648 0.3648 0.3621 0.1319
0.2374 0.2240 0.1877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.31446566
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399527.90431557
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.54826245
PAW double counting = 62535.22140688 -60913.10209155
entropy T*S EENTRO = -0.00724288
eigenvalues EBANDS = -2521.73690039
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.33750620 eV
energy without entropy = -390.33026331 energy(sigma->0) = -390.33509190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10921
total energy-change (2. order) :-0.3953944E+01 (-0.7723987E-01)
number of electron 674.0000015 magnetization 41.7467158
augmentation part 200.4516082 magnetization 27.8832838
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.802276 electrons x Angstroem
Tr[quadrupol] -14397.995037
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018830 eV
added-field ion interaction 26.472544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68046E+00 rms(broyden)= 0.68045E+00
rms(prec ) = 0.77316E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7053
2.1010 2.1010 0.8984 0.8984 0.7261 0.7261 0.5952 0.3631 0.3631 0.1319
0.3203 0.2397 0.2219 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.10590023
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399509.75062385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.75965062
PAW double counting = 62589.93882029 -60968.41481330
entropy T*S EENTRO = -0.01222559
eigenvalues EBANDS = -2541.24706763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.29145003 eV
energy without entropy = -394.27922444 energy(sigma->0) = -394.28737484
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11398
total energy-change (2. order) :-0.3120287E+01 (-0.8856325E-01)
number of electron 674.0000015 magnetization 38.0826814
augmentation part 200.4963916 magnetization 25.3367649
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.836252 electrons x Angstroem
Tr[quadrupol] -14398.082115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020458 eV
added-field ion interaction 42.563945 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73174E+00 rms(broyden)= 0.73174E+00
rms(prec ) = 0.85305E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7298
2.2718 2.2718 1.0819 1.0819 0.7226 0.7226 0.5411 0.3595 0.3595 0.4458
0.1319 0.3131 0.2339 0.2214 0.1882
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.19567212
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399494.09555534
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.71705264
PAW double counting = 62596.12423270 -60974.97268283
entropy T*S EENTRO = -0.01475279
eigenvalues EBANDS = -2573.69461261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.41173692 eV
energy without entropy = -397.39698413 energy(sigma->0) = -397.40681932
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11850
total energy-change (2. order) :-0.3079851E+01 (-0.1178911E+00)
number of electron 674.0000015 magnetization 35.1853994
augmentation part 200.4390168 magnetization 23.8423273
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.818849 electrons x Angstroem
Tr[quadrupol] -14398.570151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019616 eV
added-field ion interaction 44.121281 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69379E+00 rms(broyden)= 0.69378E+00
rms(prec ) = 0.79974E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7598
2.7783 2.2502 1.2324 1.2324 0.6934 0.6934 0.5893 0.5893 0.3601 0.3601
0.1319 0.3478 0.1884 0.2212 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.75385081
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399499.49363844
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.66793873
PAW double counting = 62554.93504114 -60933.64550342
entropy T*S EENTRO = -0.01444130
eigenvalues EBANDS = -2571.02374499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.49158828 eV
energy without entropy = -400.47714698 energy(sigma->0) = -400.48677451
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11581
total energy-change (2. order) :-0.2516776E+01 (-0.7343546E-01)
number of electron 674.0000015 magnetization 29.5941677
augmentation part 200.3243626 magnetization 19.3386774
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.751564 electrons x Angstroem
Tr[quadrupol] -14399.046611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016525 eV
added-field ion interaction 36.011091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64882E+00 rms(broyden)= 0.64882E+00
rms(prec ) = 0.75138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8358
4.0288 2.2804 1.3821 1.3821 0.6917 0.6917 0.6740 0.6740 0.3611 0.3611
0.4071 0.1319 0.2931 0.2390 0.2209 0.1883 0.2009
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.64675160
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399514.36234978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.86106110
PAW double counting = 62494.12187892 -60872.43130919
entropy T*S EENTRO = -0.01597189
eigenvalues EBANDS = -2549.15733441
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.00836446 eV
energy without entropy = -402.99239257 energy(sigma->0) = -403.00304049
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12840
total energy-change (2. order) :-0.4299560E+01 (-0.1927682E+00)
number of electron 674.0000015 magnetization 26.3176991
augmentation part 200.1048317 magnetization 18.3365068
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.557820 electrons x Angstroem
Tr[quadrupol] -14400.630905
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009103 eV
added-field ion interaction 23.399238 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66708E+00 rms(broyden)= 0.66707E+00
rms(prec ) = 0.80129E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8510
4.6336 2.3571 1.4135 1.4135 0.6949 0.6949 0.6770 0.6770 0.4736 0.3610
0.3610 0.1319 0.2987 0.2987 0.2304 0.2233 0.1887 0.1897
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.04232039
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399549.93510861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.67909548
PAW double counting = 62365.76375412 -60743.33065679
entropy T*S EENTRO = -0.02515421
eigenvalues EBANDS = -2502.83108390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.30792433 eV
energy without entropy = -407.28277011 energy(sigma->0) = -407.29953959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11796
total energy-change (2. order) :-0.1928888E+01 (-0.6085842E-01)
number of electron 674.0000015 magnetization 24.9551984
augmentation part 200.0100451 magnetization 18.5396161
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.399828 electrons x Angstroem
Tr[quadrupol] -14401.978087
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004677 eV
added-field ion interaction 14.385970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68792E+00 rms(broyden)= 0.68791E+00
rms(prec ) = 0.83537E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8063
4.6298 2.3556 1.4131 1.4131 0.6948 0.6948 0.6772 0.6772 0.4737 0.3610
0.3610 0.1319 0.2989 0.2989 0.2306 0.2232 0.1886 0.1898 0.0070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.03347838
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399574.28398399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.19492100
PAW double counting = 62287.71646763 -60664.98950731
entropy T*S EENTRO = -0.02199181
eigenvalues EBANDS = -2470.21510501
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.23681191 eV
energy without entropy = -409.21482010 energy(sigma->0) = -409.22948130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.4266968E+00 (-0.1140258E-01)
number of electron 674.0000015 magnetization 24.2656425
augmentation part 199.9829326 magnetization 18.4645941
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.366802 electrons x Angstroem
Tr[quadrupol] -14403.563579
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003936 eV
added-field ion interaction 28.519237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63348E+00 rms(broyden)= 0.63348E+00
rms(prec ) = 0.75551E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7864
4.6152 2.3508 1.4111 1.4111 0.6959 0.6959 0.6790 0.6790 0.4860 0.3610
0.3610 0.2557 0.3045 0.3045 0.1319 0.2288 0.2245 0.1887 0.1925 0.1514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1382.16748607
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399586.05297517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.83626132
PAW double counting = 62253.66757071 -60630.84320953
entropy T*S EENTRO = -0.02180421
eigenvalues EBANDS = -2472.74574705
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.66350866 eV
energy without entropy = -409.64170445 energy(sigma->0) = -409.65624059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10624
total energy-change (2. order) :-0.4106448E+00 (-0.3312291E-02)
number of electron 674.0000015 magnetization 23.8874958
augmentation part 199.9735926 magnetization 18.4303243
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.359526 electrons x Angstroem
Tr[quadrupol] -14404.293320
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003781 eV
added-field ion interaction 35.462329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62274E+00 rms(broyden)= 0.62274E+00
rms(prec ) = 0.73472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7770
4.6029 2.3466 1.4091 1.4091 0.5843 0.6973 0.6973 0.6789 0.6789 0.4897
0.3610 0.3610 0.2998 0.2998 0.1319 0.2195 0.2195 0.2297 0.2235 0.1887
0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.11073347
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399591.49981948
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.45579198
PAW double counting = 62239.83010788 -60616.99248652
entropy T*S EENTRO = -0.02108579
eigenvalues EBANDS = -2474.28630420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07415346 eV
energy without entropy = -410.05306767 energy(sigma->0) = -410.06712486
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10705
total energy-change (2. order) :-0.1966889E+00 (-0.1070110E-02)
number of electron 674.0000015 magnetization 24.8736449
augmentation part 199.9678014 magnetization 19.6068221
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.357277 electrons x Angstroem
Tr[quadrupol] -14404.525178
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003734 eV
added-field ion interaction 38.438349 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62219E+00 rms(broyden)= 0.62219E+00
rms(prec ) = 0.73291E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8248
4.5708 2.3252 1.7740 1.4010 1.4010 0.7084 0.7084 0.6522 0.6522 0.5599
0.5599 0.3609 0.3609 0.4158 0.1319 0.2906 0.2734 0.2336 0.2220 0.1883
0.1892 0.1674
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.08680035
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399593.85043182
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.27490810
PAW double counting = 62232.83875066 -60609.99952363
entropy T*S EENTRO = -0.02043353
eigenvalues EBANDS = -2474.92982171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.27084238 eV
energy without entropy = -410.25040885 energy(sigma->0) = -410.26403120
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10849
total energy-change (2. order) : 0.3113156E+00 (-0.1755568E-02)
number of electron 674.0000015 magnetization 28.3392314
augmentation part 199.9744701 magnetization 22.5439468
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.420861 electrons x Angstroem
Tr[quadrupol] -14404.537264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005182 eV
added-field ion interaction 47.790622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56369E+00 rms(broyden)= 0.56369E+00
rms(prec ) = 0.64026E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8898
4.5156 3.4888 2.3116 1.3832 1.3832 0.7204 0.7204 0.7155 0.7155 0.6839
0.6839 0.3609 0.3609 0.4202 0.1319 0.3129 0.3129 0.2381 0.2381 0.2213
0.1886 0.1873 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.43762541
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399590.35368745
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.52769141
PAW double counting = 62248.90003761 -60626.05934285
entropy T*S EENTRO = -0.02466189
eigenvalues EBANDS = -2487.71609818
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95952674 eV
energy without entropy = -409.93486485 energy(sigma->0) = -409.95130611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14205
total energy-change (2. order) : 0.5532216E+00 (-0.1767876E-01)
number of electron 674.0000015 magnetization 31.9870444
augmentation part 200.0045075 magnetization 24.2168084
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.490626 electrons x Angstroem
Tr[quadrupol] -14402.575564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007042 eV
added-field ion interaction 35.219002 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52225E+00 rms(broyden)= 0.52224E+00
rms(prec ) = 0.59917E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0902
6.7320 5.6918 2.4085 1.4323 1.4323 0.9537 0.9537 0.7062 0.7062 0.7090
0.7090 0.6083 0.3609 0.3609 0.3614 0.3614 0.1319 0.2967 0.2471 0.2351
0.2218 0.1886 0.1874 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.86414587
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399574.53310142
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.16151024
PAW double counting = 62289.47509514 -60666.60938916
entropy T*S EENTRO = -0.02031636
eigenvalues EBANDS = -2491.07315868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.40630518 eV
energy without entropy = -409.38598882 energy(sigma->0) = -409.39953306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15661
total energy-change (2. order) :-0.3262383E+00 (-0.2778247E-01)
number of electron 674.0000015 magnetization 35.5209945
augmentation part 199.9784671 magnetization 26.1678283
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.566908 electrons x Angstroem
Tr[quadrupol] -14402.478768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009402 eV
added-field ion interaction 54.226300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58630E+00 rms(broyden)= 0.58629E+00
rms(prec ) = 0.63987E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1174
8.2746 5.6254 2.4391 1.4370 1.4370 0.9965 0.9965 0.7056 0.7056 0.7091
0.7091 0.5991 0.3609 0.3609 0.3688 0.3688 0.1319 0.2972 0.2483 0.2350
0.2218 0.1887 0.1875 0.1710 0.1606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.86908328
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399567.95299751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.43808126
PAW double counting = 62283.35198175 -60660.33562264
entropy T*S EENTRO = -0.01088221
eigenvalues EBANDS = -2517.42109658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73254345 eV
energy without entropy = -409.72166124 energy(sigma->0) = -409.72891604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13758
total energy-change (2. order) : 0.6079634E+00 (-0.7466048E-02)
number of electron 674.0000015 magnetization 24.5871068
augmentation part 199.9698429 magnetization 14.4029370
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.593838 electrons x Angstroem
Tr[quadrupol] -14400.353717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010317 eV
added-field ion interaction 37.312572 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70165E+00 rms(broyden)= 0.70164E+00
rms(prec ) = 0.75352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9937
7.5773 2.1247 2.1247 2.3276 1.4835 1.4835 0.8770 0.8770 0.7065 0.7065
0.7067 0.7067 0.6882 0.3609 0.3609 0.3871 0.3871 0.1319 0.3019 0.2717
0.2450 0.2352 0.2218 0.1886 0.1874 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.95444128
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399552.81286399
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.34096530
PAW double counting = 62309.76479859 -60686.74967379
entropy T*S EENTRO = -0.00846643
eigenvalues EBANDS = -2515.94269019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.12458003 eV
energy without entropy = -409.11611360 energy(sigma->0) = -409.12175789
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16584
total energy-change (2. order) :-0.2447730E+01 (-0.8243501E-01)
number of electron 674.0000015 magnetization 18.4535525
augmentation part 199.9327819 magnetization 11.9970376
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.205957 electrons x Angstroem
Tr[quadrupol] -14404.258078
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001241 eV
added-field ion interaction 7.410412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62677E+00 rms(broyden)= 0.62675E+00
rms(prec ) = 0.70065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0699
9.2728 2.5808 2.5808 2.2888 1.5294 1.5294 0.9286 0.9286 0.7055 0.7055
0.6861 0.6861 0.6423 0.5092 0.3609 0.3609 0.3760 0.1319 0.3158 0.2924
0.2447 0.2360 0.2218 0.2294 0.1886 0.1874 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.06135644
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399616.38357172
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.57839986
PAW double counting = 62193.08225930 -60570.00686802
entropy T*S EENTRO = -0.02316653
eigenvalues EBANDS = -2422.20962817
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57230964 eV
energy without entropy = -411.54914311 energy(sigma->0) = -411.56458746
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16176
total energy-change (2. order) :-0.1223953E+01 (-0.3909061E-01)
number of electron 674.0000015 magnetization 8.3041259
augmentation part 199.8679592 magnetization 4.7190300
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.047217 electrons x Angstroem
Tr[quadrupol] -14407.725957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000065 eV
added-field ion interaction 3.389408 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61962E+00 rms(broyden)= 0.61959E+00
rms(prec ) = 0.63237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1637
11.6517 2.9854 2.9854 2.2643 1.5794 1.5794 0.9988 0.9988 0.7057 0.7057
0.6649 0.6649 0.6070 0.6070 0.3609 0.3609 0.3766 0.3451 0.1319 0.3032
0.2846 0.2464 0.2353 0.2217 0.1886 0.1874 0.1673 0.1758
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.04152815
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399664.94936307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.31192827
PAW double counting = 62135.31618269 -60512.30130693
entropy T*S EENTRO = -0.01358259
eigenvalues EBANDS = -2369.53055868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.79626295 eV
energy without entropy = -412.78268037 energy(sigma->0) = -412.79173543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16373
total energy-change (2. order) :-0.2258063E+01 (-0.5140019E-01)
number of electron 674.0000015 magnetization 3.5389555
augmentation part 199.8150642 magnetization 2.1836927
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.247581 electrons x Angstroem
Tr[quadrupol] -14412.454881
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001793 eV
added-field ion interaction -21.465707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52904E+00 rms(broyden)= 0.52902E+00
rms(prec ) = 0.65279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1851
13.1444 2.9690 2.9690 2.2448 1.6099 1.6099 0.9816 0.9816 0.7063 0.7063
0.6821 0.6821 0.5950 0.5950 0.3608 0.3608 0.3877 0.3348 0.3348 0.1319
0.2966 0.2614 0.2445 0.2349 0.2219 0.1886 0.1874 0.1673 0.1783
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.18468557
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399740.74790272
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.28113824
PAW double counting = 62065.99513673 -60442.96570793
entropy T*S EENTRO = 0.01367819
eigenvalues EBANDS = -2269.14426370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.05432642 eV
energy without entropy = -415.06800461 energy(sigma->0) = -415.05888582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14402
total energy-change (2. order) :-0.2428876E+00 (-0.1100478E-01)
number of electron 674.0000015 magnetization 2.7679888
augmentation part 199.8297385 magnetization 2.2596595
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.488301 electrons x Angstroem
Tr[quadrupol] -14414.793151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006975 eV
added-field ion interaction -27.767582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45001E+00 rms(broyden)= 0.45001E+00
rms(prec ) = 0.54714E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1811
13.7815 2.9190 2.9190 2.1971 1.6300 1.6300 0.9636 0.9636 0.7080 0.7080
0.7257 0.7257 0.6002 0.6002 0.4015 0.4015 0.3609 0.3609 0.3847 0.1319
0.3301 0.3019 0.2689 0.2468 0.2351 0.2218 0.1886 0.1874 0.1673 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.87762829
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399765.66071152
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.94727661
PAW double counting = 62042.34545425 -60419.47858153
entropy T*S EENTRO = 0.00569816
eigenvalues EBANDS = -2237.66288745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.29721398 eV
energy without entropy = -415.30291214 energy(sigma->0) = -415.29911337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11226
total energy-change (2. order) :-0.1234314E+00 (-0.1593540E-02)
number of electron 674.0000015 magnetization 3.0316924
augmentation part 199.8589514 magnetization 2.7622107
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.551582 electrons x Angstroem
Tr[quadrupol] -14415.430479
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008901 eV
added-field ion interaction -21.491851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39043E+00 rms(broyden)= 0.39043E+00
rms(prec ) = 0.46308E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2069
14.6485 2.9298 2.9298 2.0703 1.6814 1.6814 1.1347 1.1347 0.7081 0.7081
0.7844 0.7844 0.6274 0.6274 0.5633 0.5633 0.3609 0.3609 0.3713 0.3713
0.1319 0.3044 0.2890 0.2445 0.2359 0.2219 0.2297 0.1886 0.1874 0.1673
0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.15143412
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399762.81791140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.71618698
PAW double counting = 62059.50459917 -60436.93538806
entropy T*S EENTRO = 0.00726623
eigenvalues EBANDS = -2246.37574160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42064537 eV
energy without entropy = -415.42791160 energy(sigma->0) = -415.42306745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11924
total energy-change (2. order) :-0.3877410E+00 (-0.3063993E-02)
number of electron 674.0000015 magnetization 3.2024640
augmentation part 199.9103158 magnetization 2.9522939
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.548195 electrons x Angstroem
Tr[quadrupol] -14415.291461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008792 eV
added-field ion interaction -16.453081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37135E+00 rms(broyden)= 0.37134E+00
rms(prec ) = 0.44883E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2598
16.5374 2.8966 2.8966 2.0298 2.0298 1.5422 1.3362 1.3362 0.8988 0.8988
0.7063 0.7063 0.5841 0.5841 0.6030 0.6030 0.3609 0.3609 0.3915 0.3915
0.1319 0.3242 0.2995 0.2660 0.2459 0.2350 0.2218 0.1886 0.1874 0.1831
0.1677 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.19031295
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399748.58496918
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.20825000
PAW double counting = 62104.92810329 -60482.88197681
entropy T*S EENTRO = 0.00369960
eigenvalues EBANDS = -2265.00071539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.80838634 eV
energy without entropy = -415.81208594 energy(sigma->0) = -415.80961954
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12683
total energy-change (2. order) :-0.3406776E+00 (-0.4797281E-02)
number of electron 674.0000015 magnetization 2.7485390
augmentation part 199.9865503 magnetization 2.4763236
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.503243 electrons x Angstroem
Tr[quadrupol] -14414.242308
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007409 eV
added-field ion interaction -30.118740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32879E+00 rms(broyden)= 0.32879E+00
rms(prec ) = 0.42743E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3028
18.4476 2.8180 2.8180 2.3145 2.3145 1.3391 1.3391 1.3308 0.9624 0.9624
0.7058 0.7058 0.6108 0.6108 0.5808 0.5355 0.5355 0.3609 0.3609 0.3966
0.3724 0.1319 0.3066 0.2917 0.2505 0.2485 0.2350 0.2218 0.1886 0.1874
0.1753 0.1670 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.52603671
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399726.49885508
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.65941588
PAW double counting = 62163.17492182 -60541.86429530
entropy T*S EENTRO = 0.00475554
eigenvalues EBANDS = -2272.47995275
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.14906398 eV
energy without entropy = -416.15381952 energy(sigma->0) = -416.15064916
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11614
total energy-change (2. order) :-0.1000941E+00 (-0.2176992E-02)
number of electron 674.0000015 magnetization 2.2095118
augmentation part 200.0274666 magnetization 1.9878496
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.497497 electrons x Angstroem
Tr[quadrupol] -14413.456566
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007241 eV
added-field ion interaction -37.196579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24617E+00 rms(broyden)= 0.24617E+00
rms(prec ) = 0.31586E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3392
19.9980 2.7452 2.7452 2.4288 2.4288 1.3825 1.3825 1.3363 1.0746 1.0746
0.7067 0.7067 0.6827 0.6827 0.6173 0.5396 0.5396 0.4580 0.3609 0.3609
0.3778 0.3475 0.1319 0.3050 0.2876 0.2218 0.2349 0.2454 0.2454 0.1886
0.1874 0.1743 0.1672 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1316.44836617
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399710.78864226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.37286743
PAW double counting = 62168.88767421 -60547.84057600
entropy T*S EENTRO = 0.00392563
eigenvalues EBANDS = -2280.66168247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.24915808 eV
energy without entropy = -416.25308371 energy(sigma->0) = -416.25046662
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11243
total energy-change (2. order) :-0.2817551E+00 (-0.1628201E-02)
number of electron 674.0000015 magnetization 1.8913120
augmentation part 200.0659869 magnetization 1.7199723
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.504574 electrons x Angstroem
Tr[quadrupol] -14413.418791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007448 eV
added-field ion interaction -24.176601 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15537E+00 rms(broyden)= 0.15537E+00
rms(prec ) = 0.18065E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3347
20.6029 2.6769 2.6769 2.4262 2.4262 1.4644 1.4644 1.4458 1.0994 1.0994
0.7069 0.7069 0.7036 0.7036 0.5391 0.5391 0.5530 0.5530 0.3609 0.3609
0.3730 0.3730 0.1319 0.3215 0.3016 0.2768 0.2218 0.2349 0.2440 0.2440
0.1886 0.1874 0.1740 0.1671 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.46813693
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399688.38405334
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91542581
PAW double counting = 62164.52951252 -60543.58818695
entropy T*S EENTRO = 0.00316502
eigenvalues EBANDS = -2315.80382240
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.53091321 eV
energy without entropy = -416.53407823 energy(sigma->0) = -416.53196822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10479
total energy-change (2. order) :-0.2703537E+00 (-0.5922594E-03)
number of electron 674.0000015 magnetization 1.5314281
augmentation part 200.0775797 magnetization 1.4014688
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.462297 electrons x Angstroem
Tr[quadrupol] -14413.210516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006252 eV
added-field ion interaction -16.633630 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14581E+00 rms(broyden)= 0.14581E+00
rms(prec ) = 0.17762E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3434
21.3271 2.5977 2.5977 2.4834 2.4834 1.7033 1.4359 1.4359 1.0999 1.0999
0.7067 0.7067 0.7925 0.7925 0.5742 0.5742 0.5500 0.5500 0.5202 0.3609
0.3609 0.3952 0.3671 0.1319 0.3132 0.2947 0.2776 0.2218 0.2348 0.2438
0.2438 0.1886 0.1874 0.1739 0.1671 0.1666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.01230381
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399673.63991585
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.58439248
PAW double counting = 62160.92700851 -60539.94369267
entropy T*S EENTRO = 0.00275964
eigenvalues EBANDS = -2338.07303203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.80126690 eV
energy without entropy = -416.80402654 energy(sigma->0) = -416.80218678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10658
total energy-change (2. order) :-0.6894575E-01 (-0.5193588E-03)
number of electron 674.0000015 magnetization 1.2531086
augmentation part 200.0935333 magnetization 1.1850204
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.410932 electrons x Angstroem
Tr[quadrupol] -14412.256612
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004940 eV
added-field ion interaction -23.367909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15906E+00 rms(broyden)= 0.15906E+00
rms(prec ) = 0.20161E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
21.7704 2.5773 2.5773 2.6186 2.6186 1.9197 1.3677 1.3677 1.0780 1.0780
0.9304 0.9304 0.7062 0.7062 0.6073 0.6073 0.5570 0.5570 0.5528 0.3609
0.3609 0.3979 0.3737 0.1319 0.3236 0.3021 0.2836 0.2455 0.2455 0.2218
0.2348 0.2298 0.1886 0.1874 0.1739 0.1671 0.1667
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.27933643
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399657.53277015
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.46460105
PAW double counting = 62157.20492577 -60536.17657549
entropy T*S EENTRO = 0.00269339
eigenvalues EBANDS = -2347.44133285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87021265 eV
energy without entropy = -416.87290604 energy(sigma->0) = -416.87111044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11297
total energy-change (2. order) :-0.8054980E-02 (-0.6910229E-03)
number of electron 674.0000015 magnetization 1.3844668
augmentation part 200.1171817 magnetization 1.3533083
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.348369 electrons x Angstroem
Tr[quadrupol] -14411.659042
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003550 eV
added-field ion interaction -13.573879 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14607E+00 rms(broyden)= 0.14607E+00
rms(prec ) = 0.18572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3354
21.8102 2.5797 2.5797 2.7407 2.7407 2.0745 1.4230 1.4230 1.0331 1.0331
1.0224 1.0224 0.7061 0.7061 0.6427 0.6427 0.5444 0.5444 0.5683 0.3609
0.3609 0.4352 0.3806 0.3474 0.1319 0.3137 0.2928 0.2733 0.2218 0.2347
0.2437 0.2437 0.1886 0.1874 0.1671 0.1666 0.1739 0.1835
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.07475577
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399632.92185626
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37187641
PAW double counting = 62156.29554003 -60535.25972015
entropy T*S EENTRO = 0.00281898
eigenvalues EBANDS = -2381.77059160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.87826763 eV
energy without entropy = -416.88108661 energy(sigma->0) = -416.87920729
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11738
total energy-change (2. order) :-0.9910000E-01 (-0.8257195E-03)
number of electron 674.0000015 magnetization 1.8067723
augmentation part 200.1389565 magnetization 1.7184638
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.267623 electrons x Angstroem
Tr[quadrupol] -14410.205478
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002095 eV
added-field ion interaction -13.621585 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10861E+00 rms(broyden)= 0.10861E+00
rms(prec ) = 0.13696E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3330
21.6782 2.9567 2.9567 2.5804 2.5804 2.2424 1.4557 1.4557 1.0623 1.0623
1.1093 1.1093 0.7063 0.7063 0.6462 0.6462 0.5449 0.5449 0.5712 0.5712
0.3609 0.3609 0.3906 0.3638 0.3421 0.1319 0.3023 0.2871 0.2658 0.2218
0.2348 0.2451 0.2412 0.1886 0.1874 0.1739 0.1666 0.1673 0.1675
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.02850572
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399602.53964255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17879816
PAW double counting = 62161.61571977 -60540.59482020
entropy T*S EENTRO = 0.00254546
eigenvalues EBANDS = -2411.99738319
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.97736763 eV
energy without entropy = -416.97991309 energy(sigma->0) = -416.97821612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12553
total energy-change (2. order) :-0.1782927E+00 (-0.1385441E-02)
number of electron 674.0000015 magnetization 1.6980215
augmentation part 200.1617955 magnetization 1.4746590
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.143892 electrons x Angstroem
Tr[quadrupol] -14408.320936
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000606 eV
added-field ion interaction -7.753198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75368E-01 rms(broyden)= 0.75365E-01
rms(prec ) = 0.88861E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3314
21.8330 2.9565 2.9565 2.7529 2.5848 2.5848 1.4057 1.4057 1.1790 1.1790
1.0772 1.0772 0.7064 0.7064 0.6422 0.6422 0.6298 0.6298 0.5403 0.5403
0.3609 0.3609 0.4588 0.3875 0.3618 0.1319 0.3204 0.3018 0.2889 0.2596
0.2218 0.2347 0.2452 0.2411 0.1886 0.1874 0.1739 0.1665 0.1673 0.1673
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.89838239
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399558.78120300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88898274
PAW double counting = 62178.99657271 -60558.04104249
entropy T*S EENTRO = 0.00227919
eigenvalues EBANDS = -2461.44854111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.15566037 eV
energy without entropy = -417.15793955 energy(sigma->0) = -417.15642010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12007
total energy-change (2. order) :-0.9894622E-01 (-0.9312856E-03)
number of electron 674.0000015 magnetization 0.8997283
augmentation part 200.1813717 magnetization 0.6496417
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.036451 electrons x Angstroem
Tr[quadrupol] -14406.777115
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000039 eV
added-field ion interaction -1.637797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63092E-01 rms(broyden)= 0.63088E-01
rms(prec ) = 0.74494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3546
22.2767 4.3507 2.5984 2.5984 2.6213 2.6213 1.3838 1.3838 1.2678 1.2678
1.0815 1.0815 0.7063 0.7063 0.7705 0.7705 0.6610 0.6610 0.5421 0.5421
0.5250 0.3609 0.3609 0.4113 0.3610 0.3610 0.1319 0.3105 0.2956 0.2812
0.2218 0.2347 0.2510 0.2460 0.2408 0.1886 0.1874 0.1739 0.1671 0.1671
0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.01435023
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399520.83258098
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69914956
PAW double counting = 62190.44700858 -60569.53199701
entropy T*S EENTRO = 0.00214475
eigenvalues EBANDS = -2505.38159090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25460658 eV
energy without entropy = -417.25675133 energy(sigma->0) = -417.25532150
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11517
total energy-change (2. order) :-0.7385264E-01 (-0.7001241E-03)
number of electron 674.0000015 magnetization 0.4147058
augmentation part 200.2015891 magnetization 0.2918726
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.030196 electrons x Angstroem
Tr[quadrupol] -14405.595657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000027 eV
added-field ion interaction 0.996367 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46602E-01 rms(broyden)= 0.46600E-01
rms(prec ) = 0.57475E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3740
22.4015 5.3277 2.6009 2.6009 2.5667 2.5667 2.1477 1.2608 1.2608 1.2743
1.0799 1.0799 0.7063 0.7063 0.7843 0.7843 0.6529 0.6529 0.5436 0.5436
0.5553 0.5553 0.3609 0.3609 0.3888 0.1319 0.3580 0.3430 0.3036 0.2910
0.2765 0.2218 0.2347 0.2463 0.2463 0.2401 0.1886 0.1874 0.1739 0.1671
0.1671 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.64852633
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399492.15912621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.54265919
PAW double counting = 62193.32116400 -60572.45280563
entropy T*S EENTRO = 0.00174115
eigenvalues EBANDS = -2536.55952726
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.32845923 eV
energy without entropy = -417.33020037 energy(sigma->0) = -417.32903961
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11226
total energy-change (2. order) :-0.5118658E-01 (-0.5038696E-03)
number of electron 674.0000015 magnetization 0.3594174
augmentation part 200.2150278 magnetization 0.3219163
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.074257 electrons x Angstroem
Tr[quadrupol] -14404.570605
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000161 eV
added-field ion interaction 2.228688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37011E-01 rms(broyden)= 0.37009E-01
rms(prec ) = 0.38837E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3871
22.3269 6.3901 2.6005 2.6005 2.6281 2.5060 2.5060 1.3268 1.3268 1.1978
1.0235 1.0235 0.9163 0.7063 0.7063 0.7177 0.7177 0.6729 0.6729 0.5417
0.5417 0.5706 0.3609 0.3609 0.4193 0.3666 0.3666 0.1319 0.3202 0.3047
0.2885 0.2709 0.2218 0.2347 0.2448 0.2448 0.2398 0.1886 0.1874 0.1739
0.1671 0.1671 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.88071273
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399470.09382967
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43721706
PAW double counting = 62201.91647686 -60581.13925007
entropy T*S EENTRO = 0.00157086
eigenvalues EBANDS = -2559.71145278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.37964581 eV
energy without entropy = -417.38121667 energy(sigma->0) = -417.38016943
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11540
total energy-change (2. order) :-0.3976717E-01 (-0.5126053E-03)
number of electron 674.0000015 magnetization -0.0548927
augmentation part 200.2180990 magnetization -0.0826898
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.124037 electrons x Angstroem
Tr[quadrupol] -14403.691361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000450 eV
added-field ion interaction 8.903819 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36887E-01 rms(broyden)= 0.36886E-01
rms(prec ) = 0.40567E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4214
22.7589 7.5130 2.6055 2.6055 2.6333 2.6333 2.5793 1.3935 1.3935 1.1900
1.1900 1.0282 1.0282 0.7063 0.7063 0.8214 0.8214 0.6376 0.6376 0.5915
0.5915 0.5385 0.5385 0.3609 0.3609 0.4000 0.3666 0.3666 0.1319 0.3141
0.3028 0.2894 0.2689 0.2218 0.2347 0.2445 0.2445 0.2396 0.1886 0.1874
0.1739 0.1671 0.1671 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.55555495
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399449.36242124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37341727
PAW double counting = 62216.68049239 -60595.99836444
entropy T*S EENTRO = 0.00113157
eigenvalues EBANDS = -2586.99813268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41941298 eV
energy without entropy = -417.42054454 energy(sigma->0) = -417.41979017
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11410
total energy-change (2. order) :-0.8465039E-01 (-0.4446388E-03)
number of electron 674.0000015 magnetization -0.4156354
augmentation part 200.2177124 magnetization -0.3455900
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.133388 electrons x Angstroem
Tr[quadrupol] -14403.104979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000521 eV
added-field ion interaction 6.789224 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33990E-01 rms(broyden)= 0.33989E-01
rms(prec ) = 0.37488E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4271
23.2632 6.5194 2.5227 2.5227 2.6540 2.4658 1.4497 1.4497 1.3450 1.0109
1.0109 0.8040 0.8040 0.6916 0.6228 0.6228 0.5201 0.5201 0.5753 0.5753
0.4295 0.3617 0.3617 0.1373 0.3450 0.3167 0.3078 0.3078 0.2860 0.2690
0.2297 0.2444 0.2444 0.2394 0.1914 0.1877 0.1747 0.1645 0.1662 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.44088932
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399439.76707976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28198233
PAW double counting = 62216.99982287 -60596.34020713
entropy T*S EENTRO = 0.00133580
eigenvalues EBANDS = -2594.44971600
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50406336 eV
energy without entropy = -417.50539917 energy(sigma->0) = -417.50450863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11639
total energy-change (2. order) :-0.2507314E-01 (-0.4071759E-03)
number of electron 674.0000015 magnetization -0.0813646
augmentation part 200.2056486 magnetization 0.0767597
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.076845 electrons x Angstroem
Tr[quadrupol] -14403.613790
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000173 eV
added-field ion interaction 3.452749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30813E-01 rms(broyden)= 0.30811E-01
rms(prec ) = 0.31415E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4230
22.6405 7.6725 2.4631 2.4631 2.7621 2.1651 1.6954 1.4968 1.4968 1.0054
1.0054 0.8903 0.8903 0.6849 0.6298 0.6298 0.5399 0.5399 0.5857 0.5857
0.4578 0.3972 0.1345 0.3638 0.3638 0.3204 0.3104 0.3104 0.1747 0.1650
0.1662 0.1668 0.1913 0.1877 0.2865 0.2821 0.2661 0.2297 0.2393 0.2444
0.2444
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.10476136
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399453.67285328
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29701052
PAW double counting = 62202.92929477 -60582.19088045
entropy T*S EENTRO = 0.00179582
eigenvalues EBANDS = -2577.32717445
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.52913650 eV
energy without entropy = -417.53093233 energy(sigma->0) = -417.52973511
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10910
total energy-change (2. order) :-0.4569861E-01 (-0.1604152E-03)
number of electron 674.0000015 magnetization 0.1137674
augmentation part 200.1976153 magnetization 0.1868544
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.081548 electrons x Angstroem
Tr[quadrupol] -14403.382956
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000195 eV
added-field ion interaction 3.420739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15504E-01 rms(broyden)= 0.15504E-01
rms(prec ) = 0.16440E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4252
22.3003 8.5017 2.4815 2.4815 2.8065 2.0470 2.0470 1.4268 1.4268 0.9972
0.9972 1.0406 1.0406 0.6697 0.6697 0.7181 0.5382 0.5382 0.5440 0.5440
0.5145 0.5145 0.3909 0.3601 0.3601 0.1447 0.1635 0.1748 0.1663 0.1670
0.1877 0.1914 0.3089 0.3089 0.3079 0.2883 0.2691 0.2648 0.2297 0.2445
0.2445 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.07272979
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399451.02629644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26859071
PAW double counting = 62202.13749730 -60581.35018684
entropy T*S EENTRO = 0.00156636
eigenvalues EBANDS = -2580.00764518
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57483511 eV
energy without entropy = -417.57640147 energy(sigma->0) = -417.57535723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.2181066E-01 (-0.1048122E-03)
number of electron 674.0000015 magnetization -0.0713247
augmentation part 200.1909635 magnetization -0.0544891
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.083926 electrons x Angstroem
Tr[quadrupol] -14403.448219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 6.525345 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12726E-01 rms(broyden)= 0.12725E-01
rms(prec ) = 0.13974E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4316
22.4513 9.0299 2.4480 2.4480 2.8297 2.1786 2.1786 1.4475 1.4475 1.1681
1.1681 0.9985 0.9985 0.7470 0.6821 0.6821 0.5378 0.5378 0.5742 0.5742
0.5369 0.5369 0.4048 0.1407 0.3620 0.3620 0.3297 0.3154 0.3079 0.3079
0.1641 0.1747 0.1663 0.1669 0.1911 0.1877 0.2878 0.2713 0.2584 0.2298
0.2444 0.2444 0.2392
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.17732472
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399451.38017865
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25951996
PAW double counting = 62201.36795751 -60580.54748488
entropy T*S EENTRO = 0.00138112
eigenvalues EBANDS = -2582.80407475
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59664577 eV
energy without entropy = -417.59802689 energy(sigma->0) = -417.59710614
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10959
total energy-change (2. order) :-0.3309133E-01 (-0.8088012E-04)
number of electron 674.0000015 magnetization -0.2091972
augmentation part 200.1916053 magnetization -0.1672652
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.067742 electrons x Angstroem
Tr[quadrupol] -14403.369671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction 4.054295 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13521E-01 rms(broyden)= 0.13521E-01
rms(prec ) = 0.16187E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4400
22.5439 9.6081 2.4453 2.4453 2.7966 2.3613 2.3613 1.5707 1.5707 1.0007
1.0007 1.1291 1.1291 0.8401 0.6743 0.6743 0.5372 0.5372 0.6381 0.6115
0.5444 0.5444 0.4851 0.3897 0.3623 0.3623 0.1465 0.1632 0.1748 0.1662
0.1670 0.1878 0.1910 0.3204 0.3067 0.3067 0.3009 0.2877 0.2690 0.2297
0.2507 0.2444 0.2444 0.2389
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.70634606
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399451.28432629
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.22221250
PAW double counting = 62198.63141876 -60577.80258330
entropy T*S EENTRO = 0.00144211
eigenvalues EBANDS = -2580.43315613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62973709 eV
energy without entropy = -417.63117921 energy(sigma->0) = -417.63021780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11182
total energy-change (2. order) :-0.4503094E-01 (-0.7092057E-04)
number of electron 674.0000015 magnetization -0.2379714
augmentation part 200.1945728 magnetization -0.1722743
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.052625 electrons x Angstroem
Tr[quadrupol] -14403.326717
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 2.678511 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20038E-01 rms(broyden)= 0.20038E-01
rms(prec ) = 0.26179E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3403
19.6300 7.0340 2.2120 2.2120 2.5084 2.1564 2.1564 1.1832 1.1320 1.1320
0.7991 0.7991 0.9276 0.9276 0.7037 0.5776 0.5776 0.6054 0.6054 0.5879
0.1030 0.4073 0.3830 0.3830 0.3592 0.1686 0.1662 0.1662 0.1750 0.1876
0.2076 0.3164 0.2972 0.2876 0.2876 0.2706 0.2396 0.2482 0.2457 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.33061512
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399450.85161062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17131188
PAW double counting = 62197.27140306 -60576.44986077
entropy T*S EENTRO = 0.00148298
eigenvalues EBANDS = -2579.47701888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67476803 eV
energy without entropy = -417.67625102 energy(sigma->0) = -417.67526236
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) :-0.7576225E-02 (-0.1590380E-04)
number of electron 674.0000015 magnetization -0.1026253
augmentation part 200.1959958 magnetization -0.0302838
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.048431 electrons x Angstroem
Tr[quadrupol] -14403.346918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000069 eV
added-field ion interaction 2.320578 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18085E-01 rms(broyden)= 0.18085E-01
rms(prec ) = 0.22617E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3485
19.0227 8.4890 2.2517 2.2517 2.5034 2.2211 2.2211 1.1900 1.0793 1.0793
0.9667 0.9667 0.7984 0.7984 0.7635 0.5976 0.5976 0.6294 0.6294 0.5494
0.5494 0.0980 0.4186 0.3983 0.3773 0.3494 0.1664 0.1664 0.1688 0.1745
0.2044 0.1877 0.3163 0.2937 0.2937 0.2781 0.2660 0.2400 0.2455 0.2455
0.2438
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.97269533
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399451.48022108
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.15985619
PAW double counting = 62198.63215121 -60577.83367217
entropy T*S EENTRO = 0.00158900
eigenvalues EBANDS = -2578.46365194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68234426 eV
energy without entropy = -417.68393326 energy(sigma->0) = -417.68287392
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11550
total energy-change (2. order) :-0.3023057E-01 (-0.3820673E-04)
number of electron 674.0000015 magnetization -0.0423916
augmentation part 200.1937419 magnetization -0.0029020
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.045765 electrons x Angstroem
Tr[quadrupol] -14403.316168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000061 eV
added-field ion interaction 2.192808 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88883E-02 rms(broyden)= 0.88879E-02
rms(prec ) = 0.11606E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3636
18.9540 9.3276 2.2516 2.2516 2.6151 2.3057 2.3057 1.4070 1.4070 0.9824
0.9824 0.7783 0.7783 0.8829 0.8829 0.6816 0.6816 0.5847 0.5847 0.5927
0.5927 0.4282 0.0980 0.3976 0.3785 0.3532 0.1751 0.1687 0.1663 0.1663
0.1939 0.1876 0.3234 0.3167 0.2957 0.2751 0.2717 0.2717 0.2461 0.2461
0.2420 0.2396
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.84493266
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399451.69842751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13677503
PAW double counting = 62199.77881526 -60578.97898593
entropy T*S EENTRO = 0.00150479
eigenvalues EBANDS = -2578.12609831
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71257482 eV
energy without entropy = -417.71407961 energy(sigma->0) = -417.71307642
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11172
total energy-change (2. order) :-0.2520280E-01 (-0.2608577E-04)
number of electron 674.0000015 magnetization -0.0800858
augmentation part 200.1932691 magnetization -0.0590767
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.038464 electrons x Angstroem
Tr[quadrupol] -14403.364307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000043 eV
added-field ion interaction 1.957756 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44791E-02 rms(broyden)= 0.44783E-02
rms(prec ) = 0.47774E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3751
19.0843 9.7174 2.2990 2.2990 2.6852 2.3826 2.3826 1.6869 1.4436 0.8046
0.8046 0.9282 0.9282 0.9698 0.9698 0.5821 0.5821 0.7155 0.6228 0.6228
0.6182 0.6182 0.0731 0.4125 0.4043 0.3672 0.3574 0.1742 0.1663 0.1674
0.1674 0.1951 0.1876 0.3145 0.3096 0.2952 0.2756 0.2772 0.2641 0.2461
0.2461 0.2407 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60989877
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399453.11705875
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11598151
PAW double counting = 62199.62063928 -60578.82183340
entropy T*S EENTRO = 0.00155425
eigenvalues EBANDS = -2576.47586851
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73777763 eV
energy without entropy = -417.73933188 energy(sigma->0) = -417.73829571
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9485
total energy-change (2. order) :-0.5852155E-02 (-0.8612557E-05)
number of electron 674.0000015 magnetization -0.0562289
augmentation part 200.1945448 magnetization -0.0316372
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.030687 electrons x Angstroem
Tr[quadrupol] -14403.445025
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000028 eV
added-field ion interaction 1.745051 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53074E-02 rms(broyden)= 0.53071E-02
rms(prec ) = 0.55240E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3832
18.9854 10.4313 2.2868 2.2868 2.6511 2.5338 2.5338 1.8134 1.4652 1.0010
1.0010 1.0037 1.0037 0.8078 0.8078 0.7068 0.7068 0.7111 0.5850 0.5850
0.5955 0.5955 0.0766 0.4258 0.4112 0.3711 0.3711 0.3469 0.1663 0.1674
0.1674 0.1744 0.1942 0.1875 0.3156 0.3110 0.2958 0.2768 0.2681 0.2640
0.2461 0.2461 0.2398 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.39720861
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399454.61402658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10977060
PAW double counting = 62198.25820709 -60577.45916679
entropy T*S EENTRO = 0.00156166
eigenvalues EBANDS = -2574.76609357
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74362978 eV
energy without entropy = -417.74519145 energy(sigma->0) = -417.74415034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8621
total energy-change (2. order) :-0.2168908E-02 (-0.5868540E-05)
number of electron 674.0000015 magnetization 0.0235321
augmentation part 200.1944124 magnetization 0.0411554
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.026049 electrons x Angstroem
Tr[quadrupol] -14403.494655
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000020 eV
added-field ion interaction 1.714430 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39425E-02 rms(broyden)= 0.39423E-02
rms(prec ) = 0.42715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2852
12.2792 12.2792 2.7354 2.7354 1.6948 1.6948 1.8387 1.6054 1.2649 1.0012
1.0012 0.9795 0.8216 0.8216 0.5562 0.5562 0.6393 0.5932 0.5932 0.5820
0.0640 0.4362 0.3976 0.3604 0.3508 0.1876 0.1741 0.1663 0.1672 0.1672
0.3114 0.2947 0.2904 0.2275 0.2782 0.2394 0.2474 0.2474 0.2662 0.2590
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.36659592
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399455.59918850
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10878561
PAW double counting = 62197.76163100 -60576.96012567
entropy T*S EENTRO = 0.00154530
eigenvalues EBANDS = -2573.75395155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74579869 eV
energy without entropy = -417.74734399 energy(sigma->0) = -417.74631379
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8889
total energy-change (2. order) :-0.9027004E-03 (-0.6634496E-05)
number of electron 674.0000015 magnetization 0.0043329
augmentation part 200.1932745 magnetization 0.0036800
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.024381 electrons x Angstroem
Tr[quadrupol] -14403.523090
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 1.895682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24672E-02 rms(broyden)= 0.24669E-02
rms(prec ) = 0.29572E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2797
12.6314 12.0182 2.9317 2.9317 1.6813 1.6813 1.8262 1.7568 1.0688 1.0688
1.0088 1.0088 0.8421 0.8421 0.5636 0.5636 0.6530 0.6530 0.5922 0.5922
0.0682 0.4695 0.4191 0.3944 0.3602 0.3494 0.1877 0.1742 0.1663 0.1671
0.1671 0.3121 0.2939 0.2247 0.2806 0.2714 0.2392 0.2612 0.2458 0.2486
0.2527
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.54785026
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399456.25888768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11130375
PAW double counting = 62198.05439503 -60577.24776886
entropy T*S EENTRO = 0.00153949
eigenvalues EBANDS = -2573.28404257
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74670139 eV
energy without entropy = -417.74824088 energy(sigma->0) = -417.74721455
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6856
total energy-change (2. order) :-0.9912520E-03 (-0.1534830E-05)
number of electron 674.0000015 magnetization -0.0121050
augmentation part 200.1931979 magnetization -0.0096462
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.021841 electrons x Angstroem
Tr[quadrupol] -14403.558565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000014 eV
added-field ion interaction 1.893621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16892E-02 rms(broyden)= 0.16889E-02
rms(prec ) = 0.21563E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2900
13.4623 11.4709 3.5723 2.7180 1.6948 1.6948 1.8785 1.7314 1.3785 1.0475
1.0475 0.8606 0.8606 0.9227 0.9227 0.5381 0.5381 0.6338 0.5908 0.5908
0.5862 0.0711 0.4308 0.4033 0.3601 0.3601 0.1876 0.1742 0.1663 0.1671
0.1671 0.3308 0.3141 0.2940 0.2213 0.2807 0.2686 0.2604 0.2391 0.2485
0.2485 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.54579248
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399456.85993140
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11078141
PAW double counting = 62197.95180507 -60577.14487014
entropy T*S EENTRO = 0.00152787
eigenvalues EBANDS = -2572.68170713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74769264 eV
energy without entropy = -417.74922052 energy(sigma->0) = -417.74820193
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7022
total energy-change (2. order) :-0.8727003E-03 (-0.1619120E-05)
number of electron 674.0000015 magnetization -0.0075194
augmentation part 200.1930059 magnetization -0.0034581
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.017784 electrons x Angstroem
Tr[quadrupol] -14403.570207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction 1.064364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23428E-02 rms(broyden)= 0.23425E-02
rms(prec ) = 0.31660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2963
13.5288 11.5432 4.0666 2.4380 2.1314 1.6982 1.6982 1.8028 1.6765 1.0379
1.0379 0.8680 0.8680 0.9284 0.9284 0.6694 0.6694 0.5681 0.5681 0.5848
0.5848 0.0726 0.4423 0.4423 0.3930 0.3565 0.3465 0.1876 0.1742 0.1663
0.1671 0.1671 0.3143 0.3143 0.2941 0.2188 0.2804 0.2696 0.2599 0.2389
0.2480 0.2480 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.71654055
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399457.78778552
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11124722
PAW double counting = 62197.84849116 -60577.04001130
entropy T*S EENTRO = 0.00153196
eigenvalues EBANDS = -2570.92748861
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74856534 eV
energy without entropy = -417.75009730 energy(sigma->0) = -417.74907600
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6540
total energy-change (2. order) :-0.3625215E-03 (-0.6867652E-06)
number of electron 674.0000015 magnetization -0.0097597
augmentation part 200.1928683 magnetization -0.0074690
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.016623 electrons x Angstroem
Tr[quadrupol] -14403.585876
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction 0.846091 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12115E-02 rms(broyden)= 0.12111E-02
rms(prec ) = 0.15424E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2958
13.7411 11.3980 4.3415 2.3945 2.3945 1.7028 1.7028 1.8727 1.6550 0.8779
0.8779 1.0197 1.0197 0.9409 0.9409 0.9087 0.5771 0.5771 0.6339 0.5719
0.5719 0.5335 0.0699 0.4501 0.3960 0.3766 0.3570 0.3423 0.1881 0.1742
0.1669 0.1669 0.1663 0.3096 0.3035 0.2935 0.2187 0.2800 0.2687 0.2385
0.2470 0.2470 0.2425 0.2600
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.49826853
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399458.34724858
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11222899
PAW double counting = 62197.93855712 -60577.12944395
entropy T*S EENTRO = 0.00152939
eigenvalues EBANDS = -2570.15172857
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74892786 eV
energy without entropy = -417.75045726 energy(sigma->0) = -417.74943766
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4917
total energy-change (2. order) :-0.2325434E-03 (-0.3046703E-06)
number of electron 674.0000015 magnetization -0.0054772
augmentation part 200.1928591 magnetization -0.0026522
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.015921 electrons x Angstroem
Tr[quadrupol] -14403.599702
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.762843 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69051E-03 rms(broyden)= 0.68996E-03
rms(prec ) = 0.75625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2454
10.4461 10.4461 4.4750 2.2567 2.2567 1.8958 1.8958 1.1536 1.1536 1.3409
0.8810 0.8810 0.8475 0.8082 0.8082 0.6538 0.6412 0.6412 0.5187 0.5187
0.0620 0.4427 0.3886 0.3886 0.1745 0.1687 0.1656 0.1662 0.3538 0.3391
0.3145 0.2188 0.2960 0.2843 0.2777 0.2693 0.2615 0.2391 0.2441 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.41502106
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399458.71761778
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11267863
PAW double counting = 62198.06914976 -60577.26102357
entropy T*S EENTRO = 0.00153290
eigenvalues EBANDS = -2569.69781062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74916041 eV
energy without entropy = -417.75069331 energy(sigma->0) = -417.74967137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4349
total energy-change (2. order) :-0.3132763E-04 (-0.1410735E-06)
number of electron 674.0000015 magnetization -0.0054361
augmentation part 200.1928163 magnetization -0.0035101
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.015267 electrons x Angstroem
Tr[quadrupol] -14403.613138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.731524 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52169E-03 rms(broyden)= 0.52101E-03
rms(prec ) = 0.63500E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2389
10.4708 10.4708 4.5937 2.3830 2.3830 1.9193 1.9193 1.1676 1.1676 1.3295
0.8835 0.8835 0.8386 0.8386 0.8005 0.5246 0.5246 0.6817 0.6817 0.6394
0.0614 0.4515 0.1745 0.1686 0.1656 0.1662 0.4013 0.3823 0.3823 0.3538
0.3388 0.2188 0.3139 0.2392 0.2427 0.2436 0.2961 0.2617 0.2693 0.2800
0.2839
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.38370244
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399459.03652168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11333732
PAW double counting = 62198.20621169 -60577.39905043
entropy T*S EENTRO = 0.00153564
eigenvalues EBANDS = -2569.34731592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74919173 eV
energy without entropy = -417.75072738 energy(sigma->0) = -417.74970362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3372
total energy-change (2. order) :-0.1008149E-03 (-0.7375028E-07)
number of electron 674.0000015 magnetization -0.0010591
augmentation part 200.1928303 magnetization 0.0007452
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.014885 electrons x Angstroem
Tr[quadrupol] -14403.620546
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.757648 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62520E-03 rms(broyden)= 0.62464E-03
rms(prec ) = 0.82537E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2342
10.5115 10.5115 4.7531 2.4875 2.4875 1.9230 1.9230 1.1622 1.1622 1.2713
0.9517 0.9517 0.9428 0.8130 0.8130 0.6672 0.6672 0.6650 0.5373 0.5373
0.5423 0.0582 0.4619 0.3868 0.3868 0.1685 0.1656 0.1662 0.1746 0.3531
0.3413 0.3160 0.2146 0.2956 0.2317 0.2839 0.2835 0.2702 0.2614 0.2505
0.2428 0.2407
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.40982698
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399459.15407378
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11347168
PAW double counting = 62198.23484874 -60577.42790157
entropy T*S EENTRO = 0.00153151
eigenvalues EBANDS = -2569.25590530
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74929255 eV
energy without entropy = -417.75082406 energy(sigma->0) = -417.74980305
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4386
total energy-change (2. order) :-0.9262380E-04 (-0.1253358E-06)
number of electron 674.0000015 magnetization -0.0003363
augmentation part 200.1927588 magnetization 0.0004127
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.014505 electrons x Angstroem
Tr[quadrupol] -14403.628221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.781556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60243E-03 rms(broyden)= 0.60185E-03
rms(prec ) = 0.83364E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
10.5692 10.5692 4.8435 2.5828 2.5828 1.9188 1.9188 1.1794 1.1794 1.2133
1.2133 0.9247 0.9247 0.8202 0.8202 0.7101 0.7101 0.5347 0.5347 0.6516
0.6426 0.0558 0.4584 0.3900 0.3900 0.1811 0.1705 0.1705 0.1663 0.1661
0.3657 0.3521 0.3345 0.3151 0.2180 0.2962 0.2859 0.2775 0.2687 0.2616
0.2390 0.2430 0.2463
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.43373507
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399459.30400045
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11383787
PAW double counting = 62198.26728704 -60577.46025359
entropy T*S EENTRO = 0.00153357
eigenvalues EBANDS = -2569.13043390
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74938517 eV
energy without entropy = -417.75091875 energy(sigma->0) = -417.74989637
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3653
total energy-change (2. order) :-0.8922460E-04 (-0.7854008E-07)
number of electron 674.0000015 magnetization 0.0020267
augmentation part 200.1927435 magnetization 0.0025177
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.014146 electrons x Angstroem
Tr[quadrupol] -14403.637353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.804395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34339E-03 rms(broyden)= 0.34237E-03
rms(prec ) = 0.47885E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2605
10.9647 10.9647 5.2245 2.6514 2.6514 1.8656 1.8656 1.8198 1.1421 1.1421
1.2723 1.0157 0.8932 0.8932 0.7877 0.7877 0.5508 0.5508 0.7102 0.6724
0.6190 0.6190 0.0614 0.4394 0.3825 0.3825 0.1777 0.1710 0.1698 0.1664
0.1661 0.3599 0.3512 0.2166 0.3226 0.3151 0.2966 0.2836 0.2774 0.2690
0.2618 0.2390 0.2428 0.2462
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.45657483
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399459.46860681
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11410182
PAW double counting = 62198.25870069 -60577.45168998
entropy T*S EENTRO = 0.00153210
eigenvalues EBANDS = -2568.98899623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74947440 eV
energy without entropy = -417.75100650 energy(sigma->0) = -417.74998510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3969
total energy-change (2. order) :-0.6675407E-04 (-0.1030487E-06)
number of electron 674.0000015 magnetization 0.0001927
augmentation part 200.1927076 magnetization 0.0000324
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.013744 electrons x Angstroem
Tr[quadrupol] -14403.649013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.863571 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23286E-03 rms(broyden)= 0.23135E-03
rms(prec ) = 0.28679E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1412
10.1376 5.7756 3.7782 2.6206 2.6206 2.1947 1.7432 1.7432 1.2076 1.2076
0.9543 0.9543 0.7164 0.7164 0.8144 0.7399 0.7399 0.6369 0.0565 0.5527
0.5162 0.4817 0.3855 0.1773 0.1700 0.1663 0.1666 0.3546 0.3433 0.2201
0.3110 0.3073 0.3073 0.2398 0.2435 0.2481 0.2820 0.2792 0.2718 0.2635
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.51575105
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399459.64585303
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11445243
PAW double counting = 62198.23678479 -60577.42961151
entropy T*S EENTRO = 0.00153247
eigenvalues EBANDS = -2568.87150657
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74954115 eV
energy without entropy = -417.75107363 energy(sigma->0) = -417.75005198
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2817
total energy-change (2. order) :-0.5007940E-04 (-0.2798743E-07)
number of electron 674.0000015 magnetization 0.0007226
augmentation part 200.1927322 magnetization 0.0009293
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.013560 electrons x Angstroem
Tr[quadrupol] -14403.654843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.892492 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10531E-03 rms(broyden)= 0.10195E-03
rms(prec ) = 0.13041E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1614
10.1847 6.6285 3.9345 2.9228 2.4189 2.3279 1.8159 1.6357 1.1931 1.1931
0.9972 0.9972 0.7217 0.7217 0.8390 0.8390 0.6991 0.6991 0.0569 0.6182
0.5476 0.5040 0.3999 0.1772 0.1664 0.1668 0.1693 0.3754 0.3549 0.3442
0.2178 0.3107 0.3064 0.3064 0.2392 0.2432 0.2482 0.2826 0.2795 0.2731
0.2611
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.54467266
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399459.72142373
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11445487
PAW double counting = 62198.18383374 -60577.37662197
entropy T*S EENTRO = 0.00153270
eigenvalues EBANDS = -2568.82494869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74959123 eV
energy without entropy = -417.75112393 energy(sigma->0) = -417.75010213
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2571
total energy-change (2. order) :-0.2057225E-04 (-0.1554969E-07)
number of electron 674.0000015 magnetization 0.0001831
augmentation part 200.1927387 magnetization 0.0002209
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.013565 electrons x Angstroem
Tr[quadrupol] -14403.657120
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.933297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11072E-03 rms(broyden)= 0.10754E-03
rms(prec ) = 0.12592E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1573
10.2755 6.6728 3.9693 2.9847 2.3912 2.3912 1.8988 1.6621 1.2306 1.2306
1.2342 0.7132 0.7132 0.9061 0.9061 0.8171 0.7341 0.7341 0.6204 0.0567
0.5485 0.5039 0.4297 0.3797 0.1770 0.1691 0.1664 0.1667 0.3556 0.3452
0.2145 0.3122 0.3053 0.3053 0.2396 0.2396 0.2478 0.2826 0.2826 0.2725
0.2571 0.2640
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.58547695
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399459.72565516
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11443232
PAW double counting = 62198.17413743 -60577.36689802
entropy T*S EENTRO = 0.00153474
eigenvalues EBANDS = -2568.86154926
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74961180 eV
energy without entropy = -417.75114655 energy(sigma->0) = -417.75012339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2652
total energy-change (2. order) :-0.1919483E-04 (-0.1939961E-07)
number of electron 674.0000015 magnetization 0.0002964
augmentation part 200.1927641 magnetization 0.0004231
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.014037 electrons x Angstroem
Tr[quadrupol] -14403.635194
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.505050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46381E-03 rms(broyden)= 0.46303E-03
rms(prec ) = 0.67263E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1572
10.2692 6.8375 4.1711 2.9819 2.3980 2.3980 1.8257 1.8257 1.2677 1.2337
1.2337 0.7278 0.7278 0.9383 0.9383 0.8371 0.7462 0.7462 0.0138 0.6596
0.5845 0.5487 0.5143 0.4032 0.3814 0.1761 0.1704 0.1667 0.1664 0.3468
0.2082 0.3284 0.2262 0.3099 0.3055 0.3055 0.2845 0.2845 0.2728 0.2403
0.2627 0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.15722972
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399459.73888942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11438182
PAW double counting = 62198.15113445 -60577.34389207
entropy T*S EENTRO = 0.00153487
eigenvalues EBANDS = -2568.42003956
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74963100 eV
energy without entropy = -417.75116587 energy(sigma->0) = -417.75014262
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2067
total energy-change (2. order) :-0.1327280E-05 (-0.4844197E-09)
number of electron 674.0000015 magnetization 0.0002964
augmentation part 200.1927641 magnetization 0.0004231
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.014116 electrons x Angstroem
Tr[quadrupol] -14403.624071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000006 eV
added-field ion interaction 0.297316 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.94949552
Ewald energy TEWEN = 349578.37827589
-Hartree energ DENC = -399459.72306680
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.11434643
PAW double counting = 62198.15038445 -60577.34314410
entropy T*S EENTRO = 0.00153480
eigenvalues EBANDS = -2568.22809184
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74963233 eV
energy without entropy = -417.75116713 energy(sigma->0) = -417.75014393
--------------------------------------------------------------------------------------------------------
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 -73.8957 2 -73.8948 3 -73.8975 4 -73.8892 5 -73.8895
6 -73.8723 7 -73.8901 8 -73.8889 9 -73.8739 10 -73.8882
11 -73.8895 12 -73.8899 13 -73.8734 14 -73.8876 15 -73.8882
16 -73.8693 17 -74.4134 18 -74.4068 19 -74.4188 20 -74.4062
21 -74.4116 22 -74.4075 23 -74.4081 24 -74.3807 25 -74.4119
26 -74.4165 27 -74.4049 28 -74.3855 29 -74.4264 30 -74.4189
31 -74.3805 32 -74.4204 33 -74.4061 34 -74.3949 35 -74.4174
36 -74.4034 37 -74.3984 38 -74.4056 39 -74.4054 40 -74.3987
41 -74.4000 42 -74.4114 43 -74.4071 44 -74.4043 45 -74.4018
46 -74.4083 47 -74.4038 48 -74.3952 49 -73.9543 50 -73.8717
51 -74.2108 52 -73.8803 53 -73.8752 54 -73.8982 55 -73.8712
56 -73.9121 57 -73.8748 58 -73.8772 59 -73.8930 60 -73.9061
61 -73.9074 62 -73.8883 63 -73.9147 64 -73.9063 65 -41.1618
66 -40.8913 67 -39.7930 68 -40.6982 69 -77.7339 70 -77.1663
71 -76.1049 72 -76.3586 73 -94.4670
E-fermi : -0.2313 XC(G=0): -5.1647 alpha+bet : -5.3834
Fermi energy: -0.2313084162
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.4455 1.00000
2 -22.2860 1.00000
3 -21.4867 1.00000
4 -20.8539 1.00000
5 -10.1728 1.00000
6 -9.8708 1.00000
7 -9.8460 1.00000
8 -9.5223 1.00000
9 -8.4822 1.00000
10 -8.0191 1.00000
11 -8.0129 1.00000
12 -8.0095 1.00000
13 -8.0079 1.00000
14 -8.0029 1.00000
15 -8.0018 1.00000
16 -7.5001 1.00000
17 -7.3534 1.00000
18 -7.3174 1.00000
19 -7.1010 1.00000
20 -7.0783 1.00000
21 -7.0738 1.00000
22 -7.0030 1.00000
23 -6.9372 1.00000
24 -6.9326 1.00000
25 -6.9316 1.00000
26 -6.9155 1.00000
27 -6.9106 1.00000
28 -6.9098 1.00000
29 -6.9077 1.00000
30 -6.9059 1.00000
31 -6.7695 1.00000
32 -6.4796 1.00000
33 -6.4705 1.00000
34 -6.4701 1.00000
35 -6.4433 1.00000
36 -6.3141 1.00000
37 -6.1832 1.00000
38 -6.1706 1.00000
39 -6.1692 1.00000
40 -6.1681 1.00000
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42 -6.1637 1.00000
43 -6.1635 1.00000
44 -6.1622 1.00000
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48 -6.1551 1.00000
49 -6.1530 1.00000
50 -6.1518 1.00000
51 -6.1483 1.00000
52 -6.0670 1.00000
53 -6.0607 1.00000
54 -6.0596 1.00000
55 -6.0282 1.00000
56 -6.0112 1.00000
57 -6.0032 1.00000
58 -5.9990 1.00000
59 -5.9975 1.00000
60 -5.9950 1.00000
61 -5.8819 1.00000
62 -5.8104 1.00000
63 -5.8063 1.00000
64 -5.8041 1.00000
65 -5.7998 1.00000
66 -5.7932 1.00000
67 -5.7313 1.00000
68 -5.6864 1.00000
69 -5.6807 1.00000
70 -5.6800 1.00000
71 -5.6760 1.00000
72 -5.6757 1.00000
73 -5.6476 1.00000
74 -5.3390 1.00000
75 -5.3304 1.00000
76 -5.3266 1.00000
77 -5.3249 1.00000
78 -5.3235 1.00000
79 -5.3216 1.00000
80 -5.2541 1.00000
81 -5.2298 1.00000
82 -5.2252 1.00000
83 -5.1819 1.00000
84 -5.1689 1.00000
85 -5.1666 1.00000
86 -5.1647 1.00000
87 -5.1630 1.00000
88 -5.1477 1.00000
89 -5.1309 1.00000
90 -5.1285 1.00000
91 -5.1270 1.00000
92 -5.1237 1.00000
93 -5.1184 1.00000
94 -5.1156 1.00000
95 -4.8823 1.00000
96 -4.7291 1.00000
97 -4.7163 1.00000
98 -4.7128 1.00000
99 -4.7056 1.00000
100 -4.7031 1.00000
101 -4.6888 1.00000
102 -4.6688 1.00000
103 -4.6677 1.00000
104 -4.6645 1.00000
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106 -4.6572 1.00000
107 -4.6553 1.00000
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109 -4.6496 1.00000
110 -4.6490 1.00000
111 -4.6448 1.00000
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113 -4.6024 1.00000
114 -4.5276 1.00000
115 -4.5240 1.00000
116 -4.5205 1.00000
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118 -4.5151 1.00000
119 -4.4634 1.00000
120 -4.3265 1.00000
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122 -4.2370 1.00000
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129 -4.1718 1.00000
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199 -3.0935 1.00000
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202 -3.0476 1.00000
203 -3.0392 1.00000
204 -3.0311 1.00000
205 -3.0239 1.00000
206 -3.0119 1.00000
207 -2.9857 1.00000
208 -2.9841 1.00000
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210 -2.9472 1.00000
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219 -2.5381 1.00000
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250 -1.8869 1.00000
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255 -1.8287 1.00000
256 -1.8153 1.00000
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259 -1.7850 1.00000
260 -1.7816 1.00000
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262 -1.7770 1.00000
263 -1.7572 1.00000
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265 -1.7504 1.00000
266 -1.7485 1.00000
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268 -1.7417 1.00000
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270 -1.5867 1.00000
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273 -1.5577 1.00000
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275 -1.5266 1.00000
276 -1.5210 1.00000
277 -1.5115 1.00000
278 -1.5073 1.00000
279 -1.5011 1.00000
280 -1.4807 1.00000
281 -1.4614 1.00000
282 -1.4588 1.00000
283 -1.4523 1.00000
284 -1.4489 1.00000
285 -1.4433 1.00000
286 -1.4295 1.00000
287 -1.4214 1.00000
288 -1.3065 1.00000
289 -1.3052 1.00000
290 -1.2916 1.00000
291 -1.2888 1.00000
292 -1.2853 1.00000
293 -1.2830 1.00000
294 -1.2737 1.00000
295 -1.1952 1.00000
296 -1.1913 1.00000
297 -1.1798 1.00000
298 -1.0000 1.00000
299 -0.9946 1.00000
300 -0.9695 1.00000
301 -0.8025 1.00000
302 -0.7943 1.00000
303 -0.7731 1.00000
304 -0.7691 1.00000
305 -0.7665 1.00000
306 -0.7636 1.00000
307 -0.7139 1.00000
308 -0.7107 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.64201
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 385194.32206384446.50502************ -209.09996 295.20953 140.22658
Hartree395377.30420394787.92925************ -80.44011 204.15732 178.95635
E(xc) -2991.15505 -2991.86412 -3010.82329 -0.49679 0.30994 -0.22353
Local ************************798585.67491 262.21802 -492.20813 -328.60693
n-local 309.46624 309.09375 245.10737 -0.74474 0.67584 -1.00192
augment 3336.17586 3337.40986 3450.24470 1.25951 -0.83654 0.51576
Kinetic 9855.02941 9861.67218 10173.69208 26.05863 -6.50590 10.33550
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61237 -39.55038 -26.56612 -0.00007 -0.01942 -0.03395
-------------------------------------------------------------------------------------
Total -63.58391 -63.45721 2.68809 -1.24551 0.78264 0.16786
in kB -32.94009 -32.87445 1.39259 -0.64524 0.40545 0.08696
external pressure = -21.47 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
-----------------------------------------------------------------------------------------------
-.671E+00 0.247E-01 0.286E+04 0.677E+00 -.192E-01 -.286E+04 -.108E-01 -.709E-03 -.105E+01 0.470E-03 -.300E-04 0.696E-02
-.203E+00 -.318E+00 0.286E+04 0.202E+00 0.328E+00 -.286E+04 0.615E-03 -.126E-01 -.104E+01 0.841E-05 0.205E-03 0.702E-02
-.304E+00 -.382E+00 0.286E+04 0.298E+00 0.383E+00 -.286E+04 0.994E-02 0.467E-02 -.105E+01 -.306E-03 -.168E-04 0.707E-02
-.188E+00 -.503E+00 0.286E+04 0.179E+00 0.511E+00 -.286E+04 0.692E-02 -.416E-02 -.110E+01 -.400E-03 0.199E-03 0.721E-02
-.780E+00 -.267E+00 0.286E+04 0.772E+00 0.239E+00 -.286E+04 0.952E-02 0.283E-01 -.106E+01 0.251E-03 -.888E-04 0.725E-02
-.180E+01 -.714E+00 0.286E+04 0.172E+01 0.685E+00 -.286E+04 0.768E-01 0.338E-01 -.109E+01 0.341E-04 -.138E-03 0.707E-02
-.873E+00 -.158E+00 0.287E+04 0.868E+00 0.147E+00 -.286E+04 0.521E-02 0.927E-02 -.110E+01 0.140E-03 -.350E-03 0.693E-02
-.193E+00 -.430E+00 0.286E+04 0.169E+00 0.450E+00 -.286E+04 0.231E-01 -.132E-01 -.106E+01 -.164E-03 0.240E-03 0.738E-02
0.142E+00 0.125E+01 0.286E+04 -.146E+00 -.119E+01 -.286E+04 0.288E-02 -.574E-01 -.110E+01 -.266E-04 -.824E-04 0.728E-02
0.334E+00 0.900E+00 0.286E+04 -.322E+00 -.861E+00 -.286E+04 -.147E-01 -.403E-01 -.107E+01 0.218E-03 0.363E-04 0.746E-02
0.200E+00 0.469E+00 0.286E+04 -.193E+00 -.459E+00 -.286E+04 -.574E-02 -.704E-02 -.111E+01 0.418E-03 -.101E-03 0.709E-02
0.613E+00 0.302E+00 0.286E+04 -.635E+00 -.279E+00 -.286E+04 0.211E-01 -.211E-01 -.108E+01 -.382E-03 -.302E-04 0.760E-02
0.895E+00 -.695E-01 0.286E+04 -.846E+00 0.439E-01 -.286E+04 -.489E-01 0.281E-01 -.108E+01 0.142E-03 -.194E-03 0.714E-02
0.791E+00 -.436E-01 0.286E+04 -.783E+00 0.203E-01 -.286E+04 -.878E-02 0.257E-01 -.107E+01 -.356E-03 -.514E-04 0.741E-02
0.105E+01 0.224E-01 0.286E+04 -.101E+01 -.232E-01 -.286E+04 -.409E-01 0.243E-02 -.107E+01 -.126E-04 0.247E-03 0.741E-02
0.838E+00 0.963E-01 0.286E+04 -.840E+00 -.912E-01 -.286E+04 -.231E-02 -.362E-02 -.984E+00 -.341E-04 0.158E-03 0.776E-02
0.268E+00 -.108E+01 0.105E+04 -.270E+00 0.106E+01 -.105E+04 0.565E-02 0.130E-01 -.414E+00 0.793E-03 -.112E-03 0.253E-01
-.114E+01 -.908E-01 0.106E+04 0.116E+01 0.933E-01 -.106E+04 -.176E-01 -.879E-02 -.392E+00 0.659E-03 -.233E-03 0.252E-01
-.185E+01 -.148E+01 0.105E+04 0.184E+01 0.148E+01 -.105E+04 0.786E-02 -.104E-01 -.401E+00 -.109E-03 0.258E-03 0.254E-01
0.405E+01 -.116E+01 0.105E+04 -.405E+01 0.115E+01 -.105E+04 -.219E-02 0.105E-01 -.371E+00 0.682E-03 -.105E-03 0.256E-01
-.576E+00 0.220E+01 0.106E+04 0.545E+00 -.218E+01 -.105E+04 0.305E-01 -.191E-01 -.405E+00 0.188E-04 0.468E-03 0.254E-01
0.250E+01 0.395E+01 0.105E+04 -.250E+01 -.393E+01 -.105E+04 0.605E-02 -.301E-01 -.378E+00 -.501E-04 0.582E-03 0.258E-01
0.740E+00 0.130E+00 0.106E+04 -.723E+00 -.937E-01 -.106E+04 -.129E-01 -.357E-01 -.393E+00 -.279E-03 0.476E-03 0.257E-01
0.109E+01 0.106E+01 0.105E+04 -.100E+01 -.100E+01 -.105E+04 -.712E-01 -.490E-01 -.444E+00 0.497E-03 -.529E-04 0.256E-01
-.290E+01 -.255E+00 0.106E+04 0.289E+01 0.280E+00 -.106E+04 0.871E-02 -.319E-01 -.406E+00 -.734E-03 -.187E-03 0.252E-01
-.386E+00 -.364E+01 0.106E+04 0.390E+00 0.362E+01 -.106E+04 -.433E-02 0.149E-01 -.428E+00 -.775E-03 0.614E-05 0.256E-01
-.738E-02 -.167E+01 0.106E+04 -.170E-01 0.166E+01 -.106E+04 0.279E-01 0.846E-02 -.363E+00 -.605E-03 -.742E-04 0.256E-01
0.183E+01 -.277E+01 0.106E+04 -.184E+01 0.270E+01 -.106E+04 0.965E-02 0.497E-01 -.423E+00 0.899E-04 -.331E-03 0.255E-01
-.254E+01 0.158E+01 0.106E+04 0.254E+01 -.156E+01 -.106E+04 0.130E-01 -.860E-02 -.447E+00 0.963E-04 -.376E-03 0.251E-01
-.106E+00 0.174E+01 0.106E+04 0.996E-01 -.172E+01 -.106E+04 0.333E-02 -.249E-01 -.413E+00 0.245E-03 -.312E-03 0.252E-01
-.115E+01 0.336E+01 0.106E+04 0.107E+01 -.333E+01 -.106E+04 0.662E-01 -.295E-01 -.426E+00 -.541E-03 0.253E-03 0.253E-01
-.165E+00 -.854E+00 0.106E+04 0.181E+00 0.872E+00 -.106E+04 -.436E-02 -.188E-01 -.407E+00 0.133E-04 -.247E-03 0.254E-01
0.732E+00 0.129E+02 -.758E+03 -.951E+00 -.128E+02 0.757E+03 0.231E+00 -.109E+00 0.145E+00 -.878E-03 0.655E-04 0.255E-01
0.111E+02 -.134E+02 -.771E+03 -.111E+02 0.132E+02 0.771E+03 0.295E-02 0.168E+00 0.224E+00 -.348E-04 -.172E-03 0.256E-01
0.165E+02 0.863E+01 -.788E+03 -.163E+02 -.847E+01 0.788E+03 -.272E+00 -.165E+00 0.747E-01 0.395E-03 -.203E-03 0.259E-01
0.690E+01 -.560E+01 -.779E+03 -.689E+01 0.560E+01 0.779E+03 -.221E-01 -.185E-03 0.441E+00 0.930E-03 -.232E-03 0.260E-01
-.267E+01 0.144E+02 -.774E+03 0.272E+01 -.144E+02 0.773E+03 -.494E-01 -.293E-01 0.525E+00 -.342E-03 0.554E-04 0.259E-01
-.701E+00 -.178E+00 -.787E+03 0.722E+00 0.181E+00 0.786E+03 -.171E-01 0.719E-03 0.469E+00 0.116E-03 0.349E-03 0.262E-01
0.407E+01 0.124E+02 -.777E+03 -.407E+01 -.124E+02 0.777E+03 -.402E-02 -.286E-02 0.439E+00 -.533E-03 0.612E-03 0.263E-01
0.493E+01 -.554E+01 -.779E+03 -.488E+01 0.554E+01 0.779E+03 -.468E-01 0.477E-02 0.525E+00 0.470E-03 -.401E-03 0.259E-01
-.106E+02 -.720E+01 -.777E+03 0.106E+02 0.719E+01 0.776E+03 0.466E-02 0.505E-02 0.465E+00 0.371E-04 0.153E-03 0.260E-01
-.137E+02 0.883E+01 -.753E+03 0.137E+02 -.890E+01 0.753E+03 -.126E-02 0.701E-01 0.524E+00 -.388E-03 -.222E-03 0.257E-01
-.731E+01 -.131E+02 -.748E+03 0.730E+01 0.131E+02 0.748E+03 0.190E-01 -.148E-01 0.408E+00 -.936E-03 0.275E-03 0.257E-01
-.263E+01 0.386E+01 -.777E+03 0.266E+01 -.390E+01 0.776E+03 -.300E-01 0.363E-01 0.529E+00 0.869E-03 -.399E-03 0.260E-01
-.513E+01 -.802E+01 -.782E+03 0.513E+01 0.800E+01 0.781E+03 -.695E-03 0.141E-01 0.462E+00 -.547E-03 0.716E-03 0.262E-01
0.242E+01 0.216E+01 -.782E+03 -.246E+01 -.212E+01 0.781E+03 0.405E-01 -.353E-01 0.520E+00 0.463E-03 0.638E-05 0.263E-01
0.847E+00 -.137E+02 -.771E+03 -.912E+00 0.137E+02 0.771E+03 0.652E-01 -.186E-01 0.543E+00 -.383E-04 -.900E-04 0.260E-01
-.386E+01 0.430E+01 -.789E+03 0.386E+01 -.430E+01 0.789E+03 0.108E-01 0.637E-02 0.383E+00 0.413E-03 -.513E-03 0.257E-01
-.384E+02 0.213E+02 -.243E+04 0.390E+02 -.214E+02 0.242E+04 -.528E+00 0.675E-01 0.110E+01 -.649E-03 0.550E-04 0.826E-02
0.461E+01 0.792E+02 -.256E+04 -.443E+01 -.796E+02 0.256E+04 -.189E+00 0.336E+00 0.983E+00 -.853E-03 -.125E-03 0.793E-02
0.589E+02 0.202E+02 -.244E+04 -.591E+02 -.203E+02 0.244E+04 0.959E-01 0.139E+00 0.206E+01 -.508E-03 -.241E-03 0.693E-02
-.318E+02 0.535E+02 -.260E+04 0.318E+02 -.535E+02 0.260E+04 -.151E-02 0.109E-01 0.683E+00 -.178E-03 -.377E-03 0.793E-02
0.107E+02 -.836E+02 -.253E+04 -.105E+02 0.840E+02 0.253E+04 -.186E+00 -.389E+00 0.822E+00 -.350E-03 0.331E-03 0.789E-02
0.493E+01 -.212E+02 -.263E+04 -.495E+01 0.212E+02 0.263E+04 0.126E-01 0.821E-03 0.928E+00 0.271E-03 -.537E-03 0.774E-02
0.429E+02 -.483E+02 -.259E+04 -.430E+02 0.486E+02 0.259E+04 0.136E+00 -.244E+00 0.740E+00 0.299E-03 -.185E-03 0.787E-02
0.150E+01 0.117E+02 -.263E+04 -.150E+01 -.117E+02 0.263E+04 -.237E-02 0.246E-01 0.950E+00 -.402E-04 -.853E-04 0.801E-02
0.325E+02 0.415E+02 -.260E+04 -.327E+02 -.418E+02 0.260E+04 0.188E+00 0.353E+00 0.120E+01 0.120E-03 -.409E-04 0.772E-02
0.366E+02 0.681E+01 -.260E+04 -.370E+02 -.680E+01 0.260E+04 0.376E+00 -.125E-01 0.108E+01 0.699E-03 -.299E-03 0.788E-02
-.634E+01 0.166E+02 -.263E+04 0.632E+01 -.166E+02 0.263E+04 0.124E-01 0.723E-03 0.973E+00 0.915E-03 -.232E-03 0.776E-02
-.536E+02 0.101E+02 -.258E+04 0.537E+02 -.101E+02 0.258E+04 -.400E-01 -.136E-01 0.813E+00 0.473E-03 -.455E-04 0.808E-02
-.557E+01 0.285E+01 -.263E+04 0.557E+01 -.291E+01 0.263E+04 0.107E-02 0.624E-01 0.988E+00 -.418E-03 0.720E-03 0.792E-02
-.446E+02 -.571E+02 -.257E+04 0.446E+02 0.571E+02 0.257E+04 0.149E-01 0.547E-01 0.524E+00 -.385E-03 0.688E-03 0.793E-02
-.762E+00 -.313E+02 -.262E+04 0.796E+00 0.313E+02 0.262E+04 -.338E-01 0.280E-01 0.962E+00 0.189E-03 0.273E-03 0.768E-02
-.104E+02 -.209E+02 -.262E+04 0.104E+02 0.209E+02 0.262E+04 0.345E-01 0.848E-03 0.980E+00 0.441E-03 0.111E-03 0.811E-02
-.482E+02 0.895E+02 -.276E+03 0.523E+02 -.964E+02 0.275E+03 -.401E+01 0.705E+01 0.114E+01 -.437E-04 0.135E-04 -.696E-03
-.481E+02 -.663E+02 -.253E+03 0.519E+02 0.719E+02 0.249E+03 -.377E+01 -.565E+01 0.395E+01 -.451E-04 -.984E-05 -.670E-03
-.345E+02 0.877E+00 -.315E+03 0.409E+02 -.577E+00 0.316E+03 -.673E+01 -.347E+00 -.175E+01 -.132E-03 -.856E-05 -.727E-03
0.539E+02 -.785E+02 -.326E+03 -.577E+02 0.860E+02 0.328E+03 0.364E+01 -.731E+01 -.165E+01 0.305E-04 -.106E-03 -.735E-03
0.225E+01 0.273E+02 -.170E+04 -.335E+02 -.210E+02 0.172E+04 0.311E+02 -.622E+01 -.224E+02 -.248E-03 0.980E-06 -.444E-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 -.163E-03 0.317E-04 -.456E-02
-.324E+03 0.300E+02 -.142E+04 0.374E+03 -.317E+02 0.141E+04 -.492E+02 0.184E+01 0.102E+02 -.129E-03 -.478E-04 -.428E-02
0.145E+03 -.252E+03 -.142E+04 -.169E+03 0.297E+03 0.144E+04 0.239E+02 -.435E+02 -.154E+02 -.436E-04 -.877E-04 -.434E-02
0.952E+02 0.194E+03 -.145E+04 -.993E+02 -.201E+03 0.146E+04 0.431E+01 0.541E+01 -.210E+01 -.679E-04 0.197E-04 -.428E-02
-----------------------------------------------------------------------------------------------
-.161E+02 0.113E+02 0.232E+02 -.313E-12 -.568E-13 0.682E-12 0.161E+02 -.113E+02 -.242E+02 -.815E-03 -.169E-03 0.104E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08405 6.40066 29.03838 -0.004415 0.004752 -0.041573
9.69874 8.80005 29.03816 -0.000918 -0.002579 -0.045040
8.31340 6.40069 29.03824 0.003739 0.006186 -0.041913
6.92690 8.80089 29.03546 -0.002416 0.003574 -0.061707
12.46990 3.99944 29.03986 0.002024 0.000636 -0.024690
11.08319 1.59906 29.03598 -0.000009 0.004926 -0.053982
9.69871 3.99940 29.03585 0.000388 -0.002849 -0.057983
2.76887 1.59946 29.03965 -0.001168 0.006026 -0.031203
15.24194 8.80217 29.03616 -0.001489 0.002355 -0.052428
13.85590 6.40111 29.03923 -0.002318 -0.000724 -0.024586
12.47053 8.80080 29.03616 0.001510 0.003363 -0.053391
5.54126 6.40104 29.03880 -0.000954 0.002051 -0.028814
8.31421 1.59879 29.03593 0.000898 0.002219 -0.055599
6.92774 3.99958 29.03890 -0.001583 0.002221 -0.031590
5.54168 1.59882 29.03946 -0.003202 0.001750 -0.028081
4.15500 3.99976 29.03811 -0.004458 0.001694 -0.031349
12.47020 7.19816 2.27550 0.005249 -0.006504 -0.027104
11.08595 4.80019 2.27492 0.007458 -0.006654 -0.030003
9.69910 7.19944 2.27892 0.003472 -0.003139 -0.010661
2.77300 4.79657 2.28507 0.001648 -0.003495 0.003320
11.08331 9.59994 2.27525 -0.000213 -0.001854 -0.029025
4.15390 2.40269 2.28383 -0.000766 -0.004705 -0.000554
8.31458 9.60068 2.27416 0.003714 0.001177 -0.034358
1.39051 2.40261 2.28060 0.018450 0.006907 -0.013882
8.31362 4.80062 2.27355 -0.000995 -0.007010 -0.032844
6.92817 7.20011 2.27408 -0.001000 -0.002834 -0.024453
5.53751 4.79743 2.28082 0.003072 -0.003793 -0.013415
4.15524 7.19466 2.27655 0.000355 -0.015407 -0.023599
9.70071 2.39750 2.27469 0.007555 0.004025 -0.027568
13.85750 9.60139 2.27453 -0.002586 -0.004233 -0.032149
6.92234 2.40093 2.27645 -0.012270 0.005385 -0.027349
11.08502 0.00034 2.27326 0.011718 -0.001015 -0.038855
5.53120 3.19729 4.53941 0.011224 0.000661 0.072257
4.15770 5.58852 4.54524 0.004993 0.010716 0.081436
2.78302 3.20144 4.55643 -0.012522 -0.008739 0.074003
12.47101 5.59569 4.52883 -0.005304 0.002412 0.066832
6.93300 0.79605 4.52172 0.002443 0.001206 0.050271
11.08948 7.99572 4.52536 0.003845 0.004378 0.050464
4.15661 0.79058 4.52670 -0.001885 -0.005245 0.063556
13.86170 7.99671 4.52028 0.001107 0.003323 0.047330
9.70054 5.59165 4.52827 -0.004067 -0.005468 0.056128
8.31929 3.18830 4.51483 -0.002064 -0.001129 0.037433
6.93162 5.59932 4.52108 0.006166 0.003701 0.051344
11.08967 3.19217 4.52196 -0.003026 -0.001277 0.054741
8.31302 7.99568 4.52638 -0.006437 0.000585 0.052211
1.38370 0.79694 4.52102 -0.001073 -0.001918 0.050817
5.53953 7.99969 4.51748 0.000595 0.001650 0.044921
9.70157 0.79421 4.53120 0.002006 0.000881 0.042942
6.95413 3.98589 6.77893 -0.014686 -0.005218 -0.016093
5.55316 1.56631 6.81571 -0.001163 -0.001631 0.010366
4.15642 3.98136 6.88082 -0.017295 0.008196 -0.018125
8.32018 1.58497 6.83478 -0.000422 -0.007068 0.007256
5.55620 6.40735 6.81203 -0.011736 -0.001701 0.012319
15.24607 8.79142 6.82681 0.000225 0.001824 0.002944
13.84894 6.40420 6.82067 0.004110 -0.002720 0.006178
12.47593 8.78749 6.82442 -0.002068 0.003114 0.001778
2.76426 1.56714 6.81934 0.000722 0.004445 0.012253
12.45289 3.99017 6.82225 -0.000122 -0.000436 0.007434
11.08617 1.58671 6.82750 -0.002544 0.000326 0.007115
9.70496 3.98780 6.82951 0.012405 0.003375 0.004624
9.70241 8.78215 6.82573 -0.004653 -0.001047 0.001050
8.32019 6.38964 6.83899 0.004409 0.008102 0.012993
6.93063 8.78773 6.82323 0.000139 -0.001947 0.000398
11.08426 6.39032 6.82814 -0.003956 -0.001509 0.000196
7.25752 3.38910 9.57790 0.052951 0.080792 -0.141251
7.25454 4.92024 9.21837 0.009640 -0.111549 -0.104130
5.18416 4.15318 9.37843 -0.255164 -0.045745 -0.181389
3.80425 4.93807 9.31994 -0.115716 0.102320 0.026737
6.76375 4.22462 9.72466 -0.148915 0.028020 -0.515140
4.20723 4.07135 9.12410 0.093421 -0.079520 0.064943
8.48876 4.48301 11.75888 1.052557 0.149865 0.076441
6.46945 5.70703 12.44350 -0.865331 1.935439 0.373866
7.08310 4.49463 12.04891 0.186695 -2.063912 0.476980
-----------------------------------------------------------------------------------
total drift: 0.000361 0.000339 0.010267
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3916453933 eV
energy without entropy= -455.3931801965 energy(sigma->0) = -455.39215699
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 7.208 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 1.138 0.619 0.341 2.099
67 1.128 0.718 0.331 2.177
68 1.172 0.627 0.352 2.151
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 0.629 0.000 0.783
73 0.520 0.704 0.124 1.348
--------------------------------------------------
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): 6229.925
User time (sec): 4971.023
System time (sec): 1258.902
Elapsed time (sec): 6236.611
Maximum memory used (kb): 218780.
Average memory used (kb): N/A
Minor page faults: 204240
Major page faults: 0
Voluntary context switches: 3782