./iterations/neb1_max1_image01_iter7_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 2024.09.24 19:24:18
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 0.666 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.416 0.916 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.78 25 2.78
19 2.78
4 0.166 0.916 1.000- 6 2.77 8 2.77 12 2.77 2 2.77 3 2.77 9 2.77 32 2.78 26 2.78
23 2.78
5 0.916 0.416 1.000- 8 2.77 7 2.77 16 2.77 6 2.77 10 2.77 1 2.77 18 2.78 24 2.78
20 2.79
6 0.916 0.166 1.000- 13 2.77 7 2.77 9 2.77 5 2.77 4 2.77 8 2.77 32 2.78 29 2.78
24 2.79
7 0.666 0.416 1.000- 6 2.77 5 2.77 14 2.77 13 2.77 1 2.77 3 2.77 25 2.78 29 2.78
18 2.78
8 0.166 0.166 1.000- 16 2.77 5 2.77 15 2.77 4 2.77 6 2.77 2 2.77 23 2.78 24 2.78
22 2.79
9 0.916 0.916 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 30 2.78 32 2.78
28 2.78
10 0.916 0.666 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 9 2.77 16 2.77 28 2.78 17 2.78
20 2.79
11 0.666 0.916 1.000- 10 2.77 15 2.77 9 2.77 1 2.77 2 2.77 13 2.77 30 2.78 21 2.78
17 2.78
12 0.166 0.666 1.000- 4 2.77 10 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.78 26 2.78
27 2.78
13 0.666 0.166 1.000- 9 2.77 6 2.77 11 2.77 7 2.77 14 2.77 15 2.77 30 2.78 29 2.78
31 2.78
14 0.416 0.416 1.000- 7 2.77 15 2.77 13 2.77 16 2.77 3 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.416 0.166 1.000- 11 2.77 2 2.77 8 2.77 14 2.77 16 2.77 13 2.77 31 2.78 21 2.78
22 2.79
16 0.166 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.78 20 2.78
22 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.76 36 2.77 44 2.77 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 17 2.77 21 2.77 25 2.77 18 2.77 26 2.77
23 2.77 1 2.78 3 2.78 2 2.78
20 1.000 0.500 0.078- 36 2.76 24 2.77 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77 34 2.77
16 2.78 5 2.79 35 2.79 10 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 15 2.78 2 2.78 11 2.78
22 0.249 0.250 0.078- 33 2.77 39 2.77 24 2.77 20 2.77 27 2.77 31 2.77 23 2.77 21 2.77
35 2.78 16 2.78 8 2.79 15 2.79
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 32 2.77
22 2.77 8 2.78 2 2.78 4 2.78
24 1.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 32 2.77 29 2.77
8 2.78 5 2.78 6 2.79 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.249 0.500 0.078- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.77 34 2.77
33 2.78 16 2.78 14 2.78 12 2.78
28 1.000 0.749 0.078- 47 2.76 40 2.76 20 2.77 27 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 48 2.77 18 2.77 25 2.77 24 2.77
31 2.77 6 2.78 13 2.78 7 2.78
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 31 2.77 17 2.77
28 2.77 13 2.78 9 2.78 11 2.78
31 0.499 0.250 0.078- 42 2.76 37 2.76 22 2.77 27 2.77 21 2.77 25 2.77 30 2.77 29 2.77
33 2.78 15 2.78 14 2.78 13 2.78
32 1.000 1.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 4 2.78 9 2.78
33 0.332 0.333 0.156- 35 2.75 34 2.76 49 2.77 22 2.77 39 2.77 27 2.78 31 2.78 37 2.78
43 2.78 42 2.79 50 2.80 51 2.84
34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.77 36 2.77 27 2.77 43 2.77 40 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.77 44 2.78 22 2.78 46 2.78 20 2.79
58 2.79 57 2.79 24 2.79 51 2.81
36 0.833 0.583 0.156- 20 2.76 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.78 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 61 2.80 56 2.80 64 2.81
39 0.333 0.082 0.156- 21 2.76 23 2.76 22 2.77 45 2.77 38 2.77 46 2.77 33 2.77 35 2.77
37 2.78 50 2.79 57 2.80 61 2.81
40 0.833 0.833 0.156- 28 2.76 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78
34 2.78 55 2.80 56 2.81 54 2.81
41 0.583 0.582 0.156- 18 2.76 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.81 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 49 2.76 37 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.333 0.583 0.156- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.332 0.156- 24 2.76 29 2.76 46 2.76 18 2.77 48 2.77 42 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 2.77 43 2.77 23 2.77 39 2.77 47 2.77 46 2.77 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 23 2.76 32 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 32 2.76 26 2.76 48 2.76 40 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.81 63 2.81
48 0.833 0.083 0.156- 42 2.76 47 2.76 32 2.77 40 2.77 37 2.77 46 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.419 0.415 0.233- 66 2.64 60 2.76 42 2.76 52 2.77 33 2.77 62 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 57 2.79 37 2.79 39 2.79 51 2.80 49 2.80
33 2.80
51 0.167 0.415 0.237- 68 2.64 67 2.71 58 2.79 57 2.79 55 2.79 50 2.80 49 2.80 53 2.80
35 2.81 33 2.84 34 2.84
52 0.668 0.165 0.235- 54 2.76 49 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 0.668 0.234- 63 2.75 54 2.76 62 2.77 34 2.79 47 2.79 43 2.79 55 2.80 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 51 2.79 34 2.79 53 2.80 36 2.80
40 2.80
56 0.667 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 2.81
37 2.81
57 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 50 2.79 51 2.79 46 2.79 35 2.79 39 2.80
58 2.80
58 0.915 0.415 0.235- 60 2.75 64 2.76 59 2.76 51 2.79 55 2.79 35 2.79 44 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.417 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81
43 2.82
63 0.167 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 2.77 54 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.665 0.235- 58 2.76 62 2.76 61 2.76 55 2.76 60 2.77 56 2.77 36 2.80 41 2.80
38 2.81
65 0.482 0.355 0.328- 69 0.98 66 1.55 67 2.25
66 0.401 0.513 0.317- 69 0.98 65 1.55 67 2.22 49 2.64
67 0.252 0.435 0.323- 70 1.00 68 1.59 66 2.22 65 2.25 51 2.71
68 0.087 0.521 0.320- 70 0.98 67 1.59 51 2.64
69 0.395 0.441 0.335- 65 0.98 66 0.98
70 0.168 0.429 0.315- 68 0.98 67 1.00
71 0.539 0.463 0.404-
72 0.286 0.593 0.428-
73 0.406 0.466 0.411-
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 : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666158070 0.666396160 0.999855580
0.416218550 0.916336980 0.999835210
0.416215290 0.666406330 0.999847230
0.166179140 0.916406470 0.999788740
0.916199160 0.416350700 0.999918300
0.916162830 0.166381330 0.999831540
0.666228730 0.416344470 0.999812810
0.166189410 0.166399110 0.999931560
0.916127170 0.916450010 0.999792500
0.916146000 0.666397910 0.999870560
0.666194050 0.916366510 0.999811640
0.166163610 0.666414200 0.999840140
0.666274980 0.166316990 0.999823590
0.416233560 0.416332630 0.999838620
0.416219640 0.166325960 0.999904470
0.166178740 0.416341770 0.999904250
0.749583890 0.749585600 0.078182410
0.749614440 0.499691750 0.078186580
0.499603280 0.749638400 0.078229860
0.999774390 0.499543090 0.078365260
0.499534330 0.999632720 0.078188190
0.249474870 0.249854290 0.078396780
0.249636980 0.999708550 0.078161800
0.999819630 0.249866690 0.078324980
0.499594240 0.499674570 0.078115960
0.249588520 0.749706830 0.078115900
0.249498000 0.499587480 0.078233490
0.999636290 0.749482860 0.078151530
0.749683170 0.249623460 0.078173400
0.749551360 0.999736750 0.078165560
0.499340430 0.249739940 0.078194690
0.999525680 0.999824590 0.078119810
0.332094020 0.332852570 0.156308010
0.083624860 0.581929510 0.156434470
0.084023410 0.333266030 0.156946090
0.833123850 0.582585730 0.155910740
0.583516050 0.082702580 0.155688190
0.583522340 0.832519850 0.155806080
0.333417230 0.082130640 0.155862700
0.833491660 0.832723420 0.155595560
0.583471260 0.582194890 0.155889210
0.584037970 0.331863930 0.155405690
0.333320590 0.583063520 0.155561600
0.833803120 0.332247050 0.155680700
0.333123970 0.832617090 0.155797150
0.083041070 0.082869750 0.155676790
0.082713780 0.833124380 0.155452220
0.833386720 0.082562410 0.155985230
0.419003490 0.415026270 0.233391230
0.418865260 0.162962480 0.234763990
0.166684950 0.414843440 0.237159310
0.667589150 0.164848420 0.235364810
0.166971080 0.667515370 0.234435980
0.916944730 0.915526240 0.235112870
0.915092210 0.667034230 0.234860400
0.667280610 0.915111760 0.235059170
0.167342660 0.163109200 0.234952850
0.914982230 0.415474250 0.235042940
0.917001220 0.165134820 0.235166280
0.667502600 0.415160490 0.235149220
0.417435680 0.914585540 0.235115260
0.417420260 0.665575100 0.235391700
0.167126320 0.915203950 0.234997370
0.666647020 0.665432390 0.235194610
0.482486850 0.354706530 0.328352990
0.401058800 0.513077740 0.317437160
0.251745220 0.435415740 0.322788690
0.086602370 0.520590920 0.320457160
0.395445830 0.440820920 0.335411180
0.167515310 0.428661870 0.314527360
0.538534750 0.462558460 0.404063100
0.286139390 0.593397200 0.427760560
0.406485900 0.466427620 0.410911810
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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 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)
0.66615807 0.66639616 0.99985558
0.41621855 0.91633698 0.99983521
0.41621529 0.66640633 0.99984723
0.16617914 0.91640647 0.99978874
0.91619916 0.41635070 0.99991830
0.91616283 0.16638133 0.99983154
0.66622873 0.41634447 0.99981281
0.16618941 0.16639911 0.99993156
0.91612717 0.91645001 0.99979250
0.91614600 0.66639791 0.99987056
0.66619405 0.91636651 0.99981164
0.16616361 0.66641420 0.99984014
0.66627498 0.16631699 0.99982359
0.41623356 0.41633263 0.99983862
0.41621964 0.16632596 0.99990447
0.16617874 0.41634177 0.99990425
0.74958389 0.74958560 0.07818241
0.74961444 0.49969175 0.07818658
0.49960328 0.74963840 0.07822986
0.99977439 0.49954309 0.07836526
0.49953433 0.99963272 0.07818819
0.24947487 0.24985429 0.07839678
0.24963698 0.99970855 0.07816180
0.99981963 0.24986669 0.07832498
0.49959424 0.49967457 0.07811596
0.24958852 0.74970683 0.07811590
0.24949800 0.49958748 0.07823349
0.99963629 0.74948286 0.07815153
0.74968317 0.24962346 0.07817340
0.74955136 0.99973675 0.07816556
0.49934043 0.24973994 0.07819469
0.99952568 0.99982459 0.07811981
0.33209402 0.33285257 0.15630801
0.08362486 0.58192951 0.15643447
0.08402341 0.33326603 0.15694609
0.83312385 0.58258573 0.15591074
0.58351605 0.08270258 0.15568819
0.58352234 0.83251985 0.15580608
0.33341723 0.08213064 0.15586270
0.83349166 0.83272342 0.15559556
0.58347126 0.58219489 0.15588921
0.58403797 0.33186393 0.15540569
0.33332059 0.58306352 0.15556160
0.83380312 0.33224705 0.15568070
0.33312397 0.83261709 0.15579715
0.08304107 0.08286975 0.15567679
0.08271378 0.83312438 0.15545222
0.83338672 0.08256241 0.15598523
0.41900349 0.41502627 0.23339123
0.41886526 0.16296248 0.23476399
0.16668495 0.41484344 0.23715931
0.66758915 0.16484842 0.23536481
0.16697108 0.66751537 0.23443598
0.91694473 0.91552624 0.23511287
0.91509221 0.66703423 0.23486040
0.66728061 0.91511176 0.23505917
0.16734266 0.16310920 0.23495285
0.91498223 0.41547425 0.23504294
0.91700122 0.16513482 0.23516628
0.66750260 0.41516049 0.23514922
0.41743568 0.91458554 0.23511526
0.41742026 0.66557510 0.23539170
0.16712632 0.91520395 0.23499737
0.66664702 0.66543239 0.23519461
0.48248685 0.35470653 0.32835299
0.40105880 0.51307774 0.31743716
0.25174522 0.43541574 0.32278869
0.08660237 0.52059092 0.32045716
0.39544583 0.44082092 0.33541118
0.16751531 0.42866187 0.31452736
0.53853475 0.46255846 0.40406310
0.28613939 0.59339720 0.42776056
0.40648590 0.46642762 0.41091181
position of ions in cartesian coordinates (Angst):
11.07976163 6.39842739 29.04821437
9.69424160 8.79824343 29.04762257
8.30872741 6.39852504 29.04797178
6.92246490 8.79891064 29.04627251
12.46582768 3.99760666 29.05003654
11.07973220 1.59751650 29.04751595
9.69439600 3.99754684 29.04697180
2.76495050 1.59768721 29.05042177
15.23730503 8.79932869 29.04638174
13.85136249 6.39844420 29.04864958
12.46585866 8.79852696 29.04693781
5.53647308 6.39860061 29.04776580
8.30889395 1.59689873 29.04728498
6.92265893 3.99743316 29.04772164
5.53660514 1.59698486 29.04963474
4.15037683 3.99752091 29.04962835
12.46585184 7.19717388 2.27138744
11.08091650 4.79780883 2.27150859
9.69463453 7.19768084 2.27276598
13.85359074 4.79638147 2.27669967
11.07970109 9.59801056 2.27155536
4.15095767 2.39898521 2.27761540
8.30953453 9.59873864 2.27078867
12.47002369 2.39910427 2.27552944
8.30887232 4.79764388 2.26945691
6.92312524 7.19833787 2.26945516
5.53559755 4.79680768 2.27287144
15.23758825 7.19618742 2.27049030
9.69543745 2.39676889 2.27112568
13.85219157 9.59900941 2.27089791
6.92055824 2.39788728 2.27174420
16.62411878 9.59985280 2.26956876
5.52704473 3.19589627 4.54112441
4.15303757 5.58741773 4.54479838
2.77900270 3.19986612 4.55966217
12.46629560 5.59371845 4.52958276
6.92784167 0.79407188 4.52311715
11.08448592 7.99347015 4.52654214
4.15185056 0.78858038 4.52818708
13.85699924 7.99542474 4.52042602
9.69625571 5.58996578 4.52895726
8.31484162 3.18640381 4.51490984
6.92767547 5.59830597 4.51943940
11.08608665 3.19008235 4.52289954
8.30888329 7.99440380 4.52628270
1.38005235 0.79567697 4.52278595
5.53542271 7.99927457 4.51626165
9.69735576 0.79272604 4.53174687
6.94612712 3.98489009 6.78057773
5.54729158 1.56469028 6.82045972
4.14768321 3.98313464 6.89004954
8.31532307 1.58279821 6.83791499
5.55152970 6.40917353 6.81093024
15.24124836 8.79045908 6.83059552
13.84320664 6.40455385 6.82326066
12.47094960 8.78647943 6.82903541
2.75949901 1.56609902 6.82594656
12.44747714 3.98919139 6.82856389
11.08211738 1.58554809 6.83214721
9.70195593 3.98617881 6.83165158
9.69802678 8.78142691 6.83066496
8.31747891 6.39054396 6.83869621
6.92630008 8.78736460 6.82723997
11.07983996 6.38917372 6.83297027
7.31558132 3.40572788 9.53944573
7.29071956 4.92633491 9.22231456
5.20477943 4.18066034 9.37778940
3.84602152 4.99847299 9.31005284
6.82793706 4.23255838 9.74450316
4.23349110 4.11581281 9.13777786
8.53485056 4.44127217 11.73900690
6.46186646 5.69752518 12.42747522
7.09228667 4.47842206 11.93797843
--------------------------------------------------------------------------------------------------------
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 4752 (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) : 0.4219508E+04 (-0.2538475E+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 262,
dipolmoment 0.000000 0.000000 -0.000183 electrons x Angstroem
Tr[quadrupol] -14401.392766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010369 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181840
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -400430.93256234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.06006882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00251722
eigenvalues EBANDS = 2459.11800244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.50824720 eV
energy without entropy = 4219.51076442 energy(sigma->0) = 4219.50908628
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4325408E+04 (-0.3926204E+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 262,
dipolmoment 0.000000 0.000000 -0.000183 electrons x Angstroem
Tr[quadrupol] -14401.392766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010369 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181840
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -400430.93256234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.06006882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00257667
eigenvalues EBANDS = -1866.29460762
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.89926897 eV
energy without entropy = -105.90184564 energy(sigma->0) = -105.90012786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3206906E+03 (-0.3002754E+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 262,
dipolmoment 0.000000 0.000000 -0.000183 electrons x Angstroem
Tr[quadrupol] -14401.392766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010369 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181840
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -400430.93256234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.06006882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01011654
eigenvalues EBANDS = -2186.99276393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.58988542 eV
energy without entropy = -426.60000195 energy(sigma->0) = -426.59325760
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8487079E+01 (-0.8351690E+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 262,
dipolmoment 0.000000 0.000000 -0.000183 electrons x Angstroem
Tr[quadrupol] -14401.392766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010369 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181840
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -400430.93256234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.06006882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01623059
eigenvalues EBANDS = -2195.48595748
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.07696490 eV
energy without entropy = -435.09319550 energy(sigma->0) = -435.08237510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2988870E+00 (-0.2981433E+00)
number of electron 674.0000012 magnetization 69.8830828
augmentation part 188.3618077 magnetization 53.6018604
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.000183 electrons x Angstroem
Tr[quadrupol] -14401.392766
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010369 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10036E+02 rms(broyden)= 0.10036E+02
rms(prec ) = 0.10110E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64181840
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -400430.93256234
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.06006882
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01596651
eigenvalues EBANDS = -2195.78458037
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.37585188 eV
energy without entropy = -435.39181839 energy(sigma->0) = -435.38117405
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9702
total energy-change (2. order) : 0.4589394E+02 (-0.1072421E+02)
number of electron 674.0000013 magnetization 67.2389316
augmentation part 199.6791659 magnetization 50.9491471
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.904507 electrons x Angstroem
Tr[quadrupol] -14388.169711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023935 eV
added-field ion interaction 37.896665 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73861E+01 rms(broyden)= 0.73853E+01
rms(prec ) = 0.79607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8623
0.8623
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.52491816
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399574.99935748
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.08864182
PAW double counting = 52136.57136456 -50428.72541763
entropy T*S EENTRO = 0.00788924
eigenvalues EBANDS = -2958.72146214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.48191006 eV
energy without entropy = -389.48979930 energy(sigma->0) = -389.48453981
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11469
total energy-change (2. order) :-0.4452914E+03 (-0.4727279E+02)
number of electron 674.0000011 magnetization 65.7591462
augmentation part 181.0666994 magnetization 44.7767582
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -6.984725 electrons x Angstroem
Tr[quadrupol] -14406.020298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.427256 eV
added-field ion interaction -188.444134 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15197E+02 rms(broyden)= 0.15197E+02
rms(prec ) = 0.20548E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5838
1.0227 0.1450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1163.78079778
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -400485.88662772
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.39209471
PAW double counting = 55876.24796338 -54199.34302137
entropy T*S EENTRO = 0.00031676
eigenvalues EBANDS = -2225.73634904
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -834.77331210 eV
energy without entropy = -834.77362886 energy(sigma->0) = -834.77341769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9960
total energy-change (2. order) : 0.3395579E+03 (-0.1138383E+02)
number of electron 674.0000012 magnetization 62.7718217
augmentation part 195.2531662 magnetization 50.9566591
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 1.663828 electrons x Angstroem
Tr[quadrupol] -14406.610902
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.080988 eV
added-field ion interaction 49.853416 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90707E+01 rms(broyden)= 0.90704E+01
rms(prec ) = 0.10222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6243
1.3848 0.3350 0.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.42461560
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -400251.85572716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.80032309
PAW double counting = 57800.34217038 -56147.64810085
entropy T*S EENTRO = -0.00508345
eigenvalues EBANDS = -2335.04510995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -495.21539892 eV
energy without entropy = -495.21031548 energy(sigma->0) = -495.21370444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10192
total energy-change (2. order) : 0.8124445E+02 (-0.7074319E+01)
number of electron 674.0000012 magnetization 59.9502275
augmentation part 200.4046317 magnetization 49.7744786
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.534471 electrons x Angstroem
Tr[quadrupol] -14384.685516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008357 eV
added-field ion interaction -11.230428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57062E+01 rms(broyden)= 0.57060E+01
rms(prec ) = 0.76171E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7184
1.7409 0.6544 0.3581 0.1202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.41340238
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399574.12375655
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.38097246
PAW double counting = 60736.75556947 -59116.04198043
entropy T*S EENTRO = -0.03486031
eigenvalues EBANDS = -2844.09181203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.97095161 eV
energy without entropy = -413.93609130 energy(sigma->0) = -413.95933151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10275
total energy-change (2. order) : 0.3121438E+02 (-0.3828157E+01)
number of electron 674.0000012 magnetization 58.0688155
augmentation part 200.1264680 magnetization 43.4220729
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -2.211868 electrons x Angstroem
Tr[quadrupol] -14409.835451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.143127 eV
added-field ion interaction -59.675013 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38186E+01 rms(broyden)= 0.38184E+01
rms(prec ) = 0.52884E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7077
1.8987 0.5856 0.5856 0.3455 0.1231
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.83404718
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -400186.42738382
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.36660940
PAW double counting = 61442.58157321 -59816.55283206
entropy T*S EENTRO = -0.01002299
eigenvalues EBANDS = -2161.32007848
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.75657415 eV
energy without entropy = -382.74655117 energy(sigma->0) = -382.75323316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10310
total energy-change (2. order) :-0.5099795E+00 (-0.2039279E+01)
number of electron 674.0000013 magnetization 56.5027352
augmentation part 200.3955894 magnetization 40.2981562
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.527887 electrons x Angstroem
Tr[quadrupol] -14417.628755
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008152 eV
added-field ion interaction -17.392128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41970E+01 rms(broyden)= 0.41963E+01
rms(prec ) = 0.53541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6707
2.1468 0.6055 0.4547 0.4547 0.1240 0.2387
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.25190721
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -400330.81639927
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.76339282
PAW double counting = 62014.47954866 -60391.27493445
entropy T*S EENTRO = -0.01613648
eigenvalues EBANDS = -2057.42544553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.26655364 eV
energy without entropy = -383.25041715 energy(sigma->0) = -383.26117481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9953
total energy-change (2. order) : 0.9265477E+01 (-0.6130443E+00)
number of electron 674.0000013 magnetization 55.5596020
augmentation part 200.5434526 magnetization 39.9308966
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.052534 electrons x Angstroem
Tr[quadrupol] -14411.266343
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction -2.044291 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26982E+01 rms(broyden)= 0.26981E+01
rms(prec ) = 0.33541E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6520
2.0425 0.5946 0.5946 0.4745 0.4745 0.1237 0.2599
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.60781606
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -400203.09280598
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.81963461
PAW double counting = 62682.40349597 -61066.86136067
entropy T*S EENTRO = -0.00770843
eigenvalues EBANDS = -2181.64166154
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.00107659 eV
energy without entropy = -373.99336816 energy(sigma->0) = -373.99850711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.8163767E+00 (-0.3336977E+00)
number of electron 674.0000013 magnetization 54.7352331
augmentation part 200.9744298 magnetization 38.5477976
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.315623 electrons x Angstroem
Tr[quadrupol] -14404.718572
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002914 eV
added-field ion interaction 15.107233 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20534E+01 rms(broyden)= 0.20534E+01
rms(prec ) = 0.25950E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6229
2.0614 0.6532 0.6532 0.1237 0.4337 0.4337 0.3760 0.2487
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.75650660
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -400041.25866938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.79799462
PAW double counting = 62350.41962458 -60732.40476984
entropy T*S EENTRO = -0.00178344
eigenvalues EBANDS = -2361.26511640
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -373.18469985 eV
energy without entropy = -373.18291641 energy(sigma->0) = -373.18410537
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10257
total energy-change (2. order) :-0.9848319E+00 (-0.1579766E+00)
number of electron 674.0000013 magnetization 52.8829469
augmentation part 201.0097533 magnetization 37.4130984
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.414859 electrons x Angstroem
Tr[quadrupol] -14400.137103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005035 eV
added-field ion interaction 19.857141 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12938E+01 rms(broyden)= 0.12937E+01
rms(prec ) = 0.13943E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6525
2.1275 0.8671 0.8671 0.5583 0.4246 0.4246 0.1237 0.2699 0.2095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.50429383
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399948.74994738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.94698974
PAW double counting = 62363.14030645 -60745.40787107
entropy T*S EENTRO = -0.01312056
eigenvalues EBANDS = -2456.36169621
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.16953180 eV
energy without entropy = -374.15641123 energy(sigma->0) = -374.16515828
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10486
total energy-change (2. order) :-0.6604420E+01 (-0.1549174E+00)
number of electron 674.0000013 magnetization 50.5290877
augmentation part 201.0886312 magnetization 35.4288650
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.520927 electrons x Angstroem
Tr[quadrupol] -14395.087932
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007939 eV
added-field ion interaction 34.259582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17114E+01 rms(broyden)= 0.17113E+01
rms(prec ) = 0.20922E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6495
2.0273 0.9292 0.9292 0.6232 0.6232 0.3898 0.3898 0.1237 0.2483 0.2110
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.90383038
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399850.49916512
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.71536270
PAW double counting = 62540.56782998 -60924.44714552
entropy T*S EENTRO = -0.01549335
eigenvalues EBANDS = -2569.77068396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.77395149 eV
energy without entropy = -380.75845814 energy(sigma->0) = -380.76878704
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10619
total energy-change (2. order) :-0.3137998E+01 (-0.1641538E+00)
number of electron 674.0000012 magnetization 48.2247977
augmentation part 200.5980447 magnetization 32.8775584
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.552222 electrons x Angstroem
Tr[quadrupol] -14395.871458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008921 eV
added-field ion interaction 24.784372 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13001E+01 rms(broyden)= 0.13001E+01
rms(prec ) = 0.15701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6766
1.6615 1.6615 0.9324 0.7279 0.7279 0.3936 0.3936 0.1237 0.3548 0.2709
0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.42763782
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399908.26142189
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.94183052
PAW double counting = 62490.88482451 -60872.01473212
entropy T*S EENTRO = -0.01839184
eigenvalues EBANDS = -2506.64320979
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.91194938 eV
energy without entropy = -383.89355754 energy(sigma->0) = -383.90581877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10915
total energy-change (2. order) :-0.4546811E+01 (-0.1737980E+00)
number of electron 674.0000012 magnetization 45.8217329
augmentation part 200.2037682 magnetization 30.7849509
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.487336 electrons x Angstroem
Tr[quadrupol] -14397.497683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006948 eV
added-field ion interaction 16.056111 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89613E+00 rms(broyden)= 0.89609E+00
rms(prec ) = 0.97150E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6987
1.9270 1.9270 0.9567 0.6863 0.6863 0.6513 0.3729 0.3729 0.1237 0.2648
0.2280 0.1878
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.70135099
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399966.12239027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.59780372
PAW double counting = 62373.23714356 -60751.77649091
entropy T*S EENTRO = -0.00374984
eigenvalues EBANDS = -2443.86394095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.45876029 eV
energy without entropy = -388.45501045 energy(sigma->0) = -388.45751034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10364
total energy-change (2. order) :-0.2984485E+01 (-0.7585131E-01)
number of electron 674.0000012 magnetization 43.8126721
augmentation part 200.2168058 magnetization 29.3566782
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.592309 electrons x Angstroem
Tr[quadrupol] -14396.463827
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010264 eV
added-field ion interaction 15.980178 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65153E+00 rms(broyden)= 0.65152E+00
rms(prec ) = 0.71171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7018
2.0292 2.0292 0.9768 0.6793 0.6793 0.6945 0.4028 0.4028 0.4094 0.1237
0.2533 0.2533 0.1905
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.62210204
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399948.27812118
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.46051455
PAW double counting = 62383.80898453 -60762.82417073
entropy T*S EENTRO = -0.00629433
eigenvalues EBANDS = -2461.99777370
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.44324542 eV
energy without entropy = -391.43695109 energy(sigma->0) = -391.44114731
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10799
total energy-change (2. order) :-0.3098651E+01 (-0.6797780E-01)
number of electron 674.0000012 magnetization 41.5269567
augmentation part 200.3429551 magnetization 27.9301691
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.735898 electrons x Angstroem
Tr[quadrupol] -14395.291175
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015843 eV
added-field ion interaction 35.223609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69015E+00 rms(broyden)= 0.69014E+00
rms(prec ) = 0.77837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7132
2.1600 2.1600 0.8762 0.8762 0.7225 0.7225 0.5904 0.3926 0.3926 0.1237
0.2822 0.2652 0.2296 0.1911
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.85995330
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399901.85564501
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.19779641
PAW double counting = 62353.56774796 -60733.15582206
entropy T*S EENTRO = -0.00975179
eigenvalues EBANDS = -2527.91768869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.54189648 eV
energy without entropy = -394.53214469 energy(sigma->0) = -394.53864588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11258
total energy-change (2. order) :-0.2682677E+01 (-0.7134216E-01)
number of electron 674.0000013 magnetization 38.9701291
augmentation part 200.4616243 magnetization 26.3883691
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.861412 electrons x Angstroem
Tr[quadrupol] -14393.962168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021708 eV
added-field ion interaction 43.801466 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68992E+00 rms(broyden)= 0.68992E+00
rms(prec ) = 0.77271E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7158
2.2411 2.2411 1.0171 1.0171 0.7293 0.7293 0.4778 0.4778 0.3826 0.3826
0.1237 0.2652 0.2452 0.2176 0.1890
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.43194501
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399860.28553521
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.37810517
PAW double counting = 62267.57172125 -60647.05267553
entropy T*S EENTRO = -0.01529181
eigenvalues EBANDS = -2579.02435579
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.22457352 eV
energy without entropy = -397.20928171 energy(sigma->0) = -397.21947625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11466
total energy-change (2. order) :-0.2498463E+01 (-0.7247308E-01)
number of electron 674.0000013 magnetization 35.5873811
augmentation part 200.4967568 magnetization 24.0373778
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.969118 electrons x Angstroem
Tr[quadrupol] -14393.107442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027476 eV
added-field ion interaction 52.169609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68044E+00 rms(broyden)= 0.68043E+00
rms(prec ) = 0.75920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7581
2.3675 2.3675 1.2978 1.2978 0.6877 0.6877 0.6439 0.6439 0.3835 0.3835
0.1237 0.3491 0.2560 0.2467 0.1907 0.2020
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.79432062
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399831.37079938
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.75569006
PAW double counting = 62187.55828281 -60566.76883186
entropy T*S EENTRO = -0.01637802
eigenvalues EBANDS = -2617.44683392
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.72303629 eV
energy without entropy = -399.70665827 energy(sigma->0) = -399.71757695
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11830
total energy-change (2. order) :-0.3050052E+01 (-0.9282502E-01)
number of electron 674.0000012 magnetization 30.2310509
augmentation part 200.4066271 magnetization 19.8525978
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.019838 electrons x Angstroem
Tr[quadrupol] -14392.232216
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.030427 eV
added-field ion interaction 48.814381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70510E+00 rms(broyden)= 0.70509E+00
rms(prec ) = 0.81236E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8549
3.9237 2.2787 1.4769 1.4769 0.6958 0.6958 0.6846 0.6846 0.5259 0.3848
0.3848 0.1237 0.3051 0.2595 0.2410 0.1905 0.2011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.43614117
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399818.43449030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.62897571
PAW double counting = 62131.30440718 -60510.27467453
entropy T*S EENTRO = -0.01654191
eigenvalues EBANDS = -2628.18841921
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.77308849 eV
energy without entropy = -402.75654658 energy(sigma->0) = -402.76757452
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12815
total energy-change (2. order) :-0.4091890E+01 (-0.1744693E+00)
number of electron 674.0000012 magnetization 25.6608397
augmentation part 200.2238009 magnetization 17.6790180
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.964543 electrons x Angstroem
Tr[quadrupol] -14392.351334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027217 eV
added-field ion interaction 43.289846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80868E+00 rms(broyden)= 0.80867E+00
rms(prec ) = 0.94589E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8847
4.7914 2.4081 1.5298 1.5298 0.7043 0.7043 0.6929 0.6929 0.5694 0.3825
0.3825 0.1237 0.3171 0.2588 0.2392 0.2151 0.1896 0.1929
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.91481655
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399820.20125180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.68904183
PAW double counting = 62034.03397538 -60412.53557526
entropy T*S EENTRO = -0.03036800
eigenvalues EBANDS = -2622.50713024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.86497814 eV
energy without entropy = -406.83461015 energy(sigma->0) = -406.85485548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12254
total energy-change (2. order) :-0.2288727E+01 (-0.1018518E+00)
number of electron 674.0000012 magnetization 24.8358777
augmentation part 200.1092732 magnetization 18.9313583
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.892169 electrons x Angstroem
Tr[quadrupol] -14395.145945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023286 eV
added-field ion interaction 74.646256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69495E+00 rms(broyden)= 0.69494E+00
rms(prec ) = 0.77861E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8382
4.7698 2.4022 1.5264 1.5264 0.7041 0.7041 0.6923 0.6923 0.5726 0.3825
0.3825 0.1237 0.3175 0.2587 0.2392 0.2192 0.1901 0.1947 0.0276
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.27515707
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399832.67226567
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.87548697
PAW double counting = 61924.36887556 -60302.27829147
entropy T*S EENTRO = -0.02577304
eigenvalues EBANDS = -2642.46840802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.15370519 eV
energy without entropy = -409.12793215 energy(sigma->0) = -409.14511417
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10538
total energy-change (2. order) :-0.5196234E+00 (-0.5565406E-02)
number of electron 674.0000012 magnetization 25.6622193
augmentation part 200.0887297 magnetization 20.1520179
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.891218 electrons x Angstroem
Tr[quadrupol] -14396.273094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023237 eV
added-field ion interaction 90.521026 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65123E+00 rms(broyden)= 0.65123E+00
rms(prec ) = 0.71828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8270
4.7718 2.3895 1.5102 1.5102 0.7047 0.7047 0.6899 0.6899 0.4551 0.5926
0.3817 0.3817 0.1237 0.3228 0.2589 0.2433 0.2433 0.1940 0.1878 0.1847
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1444.14997725
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399836.06921805
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.40819413
PAW double counting = 61905.65955001 -60283.46929791
entropy T*S EENTRO = -0.02462850
eigenvalues EBANDS = -2655.09941890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.67332858 eV
energy without entropy = -409.64870007 energy(sigma->0) = -409.66511907
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10215
total energy-change (2. order) : 0.3241305E+00 (-0.2296584E-02)
number of electron 674.0000012 magnetization 26.6923825
augmentation part 200.1046463 magnetization 20.7279812
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.937793 electrons x Angstroem
Tr[quadrupol] -14396.458775
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025729 eV
added-field ion interaction 103.645731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62937E+00 rms(broyden)= 0.62937E+00
rms(prec ) = 0.68536E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8414
4.7015 2.3684 1.3159 1.4932 1.4932 0.7068 0.7068 0.6923 0.6923 0.5647
0.3777 0.3777 0.1237 0.3441 0.3441 0.3008 0.2594 0.2400 0.1905 0.2012
0.1748
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1457.27218993
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399832.46160014
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65731249
PAW double counting = 61917.74958015 -60295.60124342
entropy T*S EENTRO = -0.02843815
eigenvalues EBANDS = -2671.70851232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.34919806 eV
energy without entropy = -409.32075991 energy(sigma->0) = -409.33971868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10491
total energy-change (2. order) : 0.2919629E+00 (-0.2472303E-02)
number of electron 674.0000012 magnetization 30.3903000
augmentation part 200.1239407 magnetization 23.8174723
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.931531 electrons x Angstroem
Tr[quadrupol] -14394.364929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025386 eV
added-field ion interaction 66.822297 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62072E+00 rms(broyden)= 0.62072E+00
rms(prec ) = 0.68154E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9101
4.7010 3.1066 2.2696 1.4645 1.4645 0.7120 0.7120 0.7124 0.7124 0.5884
0.5884 0.4599 0.3841 0.3841 0.1237 0.3167 0.2581 0.2581 0.2412 0.1904
0.1999 0.1727
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1420.44909825
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399827.26958974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.91845538
PAW double counting = 61926.72090762 -60304.56951201
entropy T*S EENTRO = -0.03026367
eigenvalues EBANDS = -2640.04784443
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.05723519 eV
energy without entropy = -409.02697152 energy(sigma->0) = -409.04714730
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13240
total energy-change (2. order) : 0.1005337E+01 (-0.1636962E-01)
number of electron 674.0000012 magnetization 33.6277679
augmentation part 200.1607185 magnetization 24.9918689
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 1.053699 electrons x Angstroem
Tr[quadrupol] -14392.627977
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032482 eV
added-field ion interaction 59.866656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57649E+00 rms(broyden)= 0.57648E+00
rms(prec ) = 0.61325E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9618
4.5970 4.7784 2.2892 1.4462 1.4462 0.7146 0.7146 0.6937 0.6937 0.7054
0.7054 0.5382 0.3825 0.3825 0.1237 0.3311 0.2784 0.2627 0.2388 0.2368
0.1904 0.2002 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.48636215
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399813.97597206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.96323524
PAW double counting = 61980.19329459 -60358.25553401
entropy T*S EENTRO = -0.02094800
eigenvalues EBANDS = -2646.21384990
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.05189859 eV
energy without entropy = -408.03095059 energy(sigma->0) = -408.04491593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13201
total energy-change (2. order) : 0.1267090E+00 (-0.1088398E-01)
number of electron 674.0000012 magnetization 37.7922487
augmentation part 200.1739590 magnetization 27.8553015
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 1.130920 electrons x Angstroem
Tr[quadrupol] -14391.588972
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.037417 eV
added-field ion interaction 57.505550 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60547E+00 rms(broyden)= 0.60547E+00
rms(prec ) = 0.62902E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9696
5.5395 4.7120 2.3392 1.4426 1.4426 0.7137 0.7137 0.7371 0.7371 0.6954
0.6954 0.5540 0.3821 0.3821 0.3333 0.1237 0.2875 0.2633 0.2398 0.2398
0.1904 0.2003 0.1709 0.1349
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1411.12032035
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399803.80689861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.35396098
PAW double counting = 62011.36000733 -60389.49485739
entropy T*S EENTRO = -0.00691559
eigenvalues EBANDS = -2654.22232011
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.92518964 eV
energy without entropy = -407.91827405 energy(sigma->0) = -407.92288444
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12708
total energy-change (2. order) : 0.6394152E+00 (-0.1037513E-01)
number of electron 674.0000012 magnetization 25.3315527
augmentation part 200.1751852 magnetization 14.7546662
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 1.237704 electrons x Angstroem
Tr[quadrupol] -14390.121183
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.044816 eV
added-field ion interaction 59.242472 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75119E+00 rms(broyden)= 0.75119E+00
rms(prec ) = 0.76175E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9416
6.6385 2.2157 1.8685 1.8685 1.4131 1.4131 0.7094 0.7094 0.8228 0.8228
0.7503 0.6179 0.6179 0.3820 0.3820 0.3697 0.1237 0.3080 0.2613 0.2488
0.2431 0.2004 0.1909 0.1909 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.84984292
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399784.32091144
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.33633551
PAW double counting = 62024.04558507 -60402.09844972
entropy T*S EENTRO = 0.00203719
eigenvalues EBANDS = -2675.87172738
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.28577444 eV
energy without entropy = -407.28781163 energy(sigma->0) = -407.28645350
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15982
total energy-change (2. order) :-0.4393581E+01 (-0.1255570E+00)
number of electron 674.0000012 magnetization 16.8151974
augmentation part 200.0498104 magnetization 10.2415184
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.802403 electrons x Angstroem
Tr[quadrupol] -14394.681565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018836 eV
added-field ion interaction 31.224672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52518E+00 rms(broyden)= 0.52515E+00
rms(prec ) = 0.53151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0818
9.6940 2.2097 2.2097 2.2230 1.4346 1.4346 1.0511 1.0511 0.7075 0.7075
0.6590 0.6590 0.5137 0.5137 0.3823 0.3823 0.3533 0.1237 0.3070 0.2582
0.2582 0.2409 0.2002 0.1905 0.1905 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.85802380
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399858.60528676
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.79509995
PAW double counting = 61920.78902680 -60298.53112646
entropy T*S EENTRO = -0.03239038
eigenvalues EBANDS = -2573.72421553
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.67935516 eV
energy without entropy = -411.64696478 energy(sigma->0) = -411.66855837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15699
total energy-change (2. order) :-0.2141931E+01 (-0.7564322E-01)
number of electron 674.0000012 magnetization 9.2144408
augmentation part 199.9666341 magnetization 6.0930408
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.435167 electrons x Angstroem
Tr[quadrupol] -14398.271844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005540 eV
added-field ion interaction 7.845441 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59338E+00 rms(broyden)= 0.59335E+00
rms(prec ) = 0.62781E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1529
12.0763 2.3020 2.3020 2.1519 1.4935 1.4935 1.0836 1.0836 0.7074 0.7074
0.6668 0.6668 0.5115 0.5115 0.3824 0.3824 0.3688 0.1237 0.3275 0.2787
0.2619 0.2485 0.2426 0.2002 0.1904 0.1904 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.49208898
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399911.51524944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.94005526
PAW double counting = 61831.94279146 -60209.30726664
entropy T*S EENTRO = -0.00969718
eigenvalues EBANDS = -2498.13552187
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.82128602 eV
energy without entropy = -413.81158884 energy(sigma->0) = -413.81805363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14661
total energy-change (2. order) :-0.8771624E+00 (-0.3081407E-01)
number of electron 674.0000012 magnetization 4.8870120
augmentation part 199.9456872 magnetization 3.3939646
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.161724 electrons x Angstroem
Tr[quadrupol] -14401.958094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000765 eV
added-field ion interaction 1.950609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43001E+00 rms(broyden)= 0.43000E+00
rms(prec ) = 0.48669E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
13.7368 2.2442 2.2442 2.0967 1.5479 1.5479 1.0894 1.0894 0.7074 0.7074
0.6576 0.6576 0.5409 0.5409 0.3821 0.3821 0.3838 0.1237 0.3335 0.2698
0.2698 0.2540 0.2540 0.2385 0.2002 0.1719 0.1902 0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.60203164
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399956.07745738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.09158232
PAW double counting = 61803.21244487 -60180.70949290
entropy T*S EENTRO = 0.01217028
eigenvalues EBANDS = -2447.60124069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.69844846 eV
energy without entropy = -414.71061874 energy(sigma->0) = -414.70250522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12640
total energy-change (2. order) :-0.4777415E+00 (-0.1007232E-01)
number of electron 674.0000012 magnetization 3.0043285
augmentation part 199.9557515 magnetization 2.2024301
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.004204 electrons x Angstroem
Tr[quadrupol] -14404.117916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.050703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37204E+00 rms(broyden)= 0.37203E+00
rms(prec ) = 0.43541E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1833
14.5961 2.1897 2.1897 2.0536 1.5977 1.5977 1.0910 1.0910 0.7079 0.7079
0.6634 0.6634 0.5634 0.5634 0.3835 0.3835 0.3856 0.3856 0.3613 0.1237
0.3076 0.2583 0.2583 0.2405 0.1719 0.1903 0.1892 0.2021 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.70289047
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399979.67697102
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.59123403
PAW double counting = 61797.32244914 -60175.05148412
entropy T*S EENTRO = 0.00903250
eigenvalues EBANDS = -2421.84485431
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.17618992 eV
energy without entropy = -415.18522242 energy(sigma->0) = -415.17920075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11182
total energy-change (2. order) :-0.1263382E+00 (-0.3113280E-02)
number of electron 674.0000012 magnetization 2.9274654
augmentation part 199.9685713 magnetization 2.5746590
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.051065 electrons x Angstroem
Tr[quadrupol] -14405.203891
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000076 eV
added-field ion interaction -2.596598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37392E+00 rms(broyden)= 0.37392E+00
rms(prec ) = 0.44527E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2167
15.4907 2.3043 2.3043 1.8101 1.7591 1.7591 1.0303 1.0303 0.8796 0.8796
0.7104 0.7104 0.5744 0.5744 0.5866 0.5866 0.3823 0.3823 0.3571 0.1237
0.3103 0.2748 0.2597 0.2536 0.2411 0.2002 0.1904 0.1904 0.1725 0.1725
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.05551290
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399988.65710476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.42621072
PAW double counting = 61807.20390791 -60185.17500186
entropy T*S EENTRO = 0.00846253
eigenvalues EBANDS = -2409.93602901
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.30252815 eV
energy without entropy = -415.31099068 energy(sigma->0) = -415.30534900
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11268
total energy-change (2. order) :-0.4172933E+00 (-0.3553870E-02)
number of electron 674.0000012 magnetization 2.7258451
augmentation part 200.0006165 magnetization 2.4624014
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.070255 electrons x Angstroem
Tr[quadrupol] -14405.069001
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000144 eV
added-field ion interaction -4.830015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29675E+00 rms(broyden)= 0.29675E+00
rms(prec ) = 0.35117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2975
17.8540 2.2962 2.2962 2.2420 2.2420 1.3786 1.2493 1.2493 0.8469 0.8469
0.7084 0.7084 0.6310 0.6310 0.5609 0.5609 0.3822 0.3822 0.4217 0.3685
0.1237 0.3031 0.2653 0.2573 0.2535 0.2408 0.2003 0.1900 0.1900 0.1719
0.1691
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.82202869
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399979.88362978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.82903386
PAW double counting = 61855.40572257 -60233.92885702
entropy T*S EENTRO = 0.00636266
eigenvalues EBANDS = -2415.74199585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.71982147 eV
energy without entropy = -415.72618413 energy(sigma->0) = -415.72194235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11378
total energy-change (2. order) :-0.4022894E+00 (-0.4069102E-02)
number of electron 674.0000012 magnetization 1.2919872
augmentation part 200.0370378 magnetization 1.0692311
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.100577 electrons x Angstroem
Tr[quadrupol] -14404.853611
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000296 eV
added-field ion interaction -7.814931 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19528E+00 rms(broyden)= 0.19528E+00
rms(prec ) = 0.21630E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3565
20.4366 2.4348 2.4348 2.0804 2.0804 1.3556 1.3556 1.3692 0.7081 0.7081
0.7768 0.7768 0.7450 0.7450 0.5303 0.5303 0.5353 0.3821 0.3821 0.3665
0.1237 0.3208 0.3078 0.2585 0.2585 0.2417 0.2417 0.2003 0.1900 0.1900
0.1718 0.1685
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.83696059
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399967.29891148
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.17816160
PAW double counting = 61900.36224726 -60279.44239211
entropy T*S EENTRO = 0.00419533
eigenvalues EBANDS = -2424.53388541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.12211082 eV
energy without entropy = -416.12630615 energy(sigma->0) = -416.12350926
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10541
total energy-change (2. order) :-0.2187285E+00 (-0.1520769E-02)
number of electron 674.0000012 magnetization 0.5177146
augmentation part 200.0557644 magnetization 0.5644712
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.133833 electrons x Angstroem
Tr[quadrupol] -14405.243673
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000524 eV
added-field ion interaction -10.398982 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17574E+00 rms(broyden)= 0.17574E+00
rms(prec ) = 0.19878E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3730
21.7152 2.4966 2.4966 2.0016 2.0016 1.3814 1.3814 1.4465 0.8425 0.8425
0.7089 0.7089 0.7654 0.7654 0.5137 0.5137 0.4933 0.4933 0.3823 0.3823
0.3586 0.1237 0.3106 0.2776 0.2596 0.2544 0.2417 0.2296 0.2003 0.1900
0.1900 0.1719 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.25268164
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399966.44088256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.85125024
PAW double counting = 61890.62610967 -60269.77202909
entropy T*S EENTRO = 0.00458944
eigenvalues EBANDS = -2422.63407206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.34083932 eV
energy without entropy = -416.34542876 energy(sigma->0) = -416.34236913
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10319
total energy-change (2. order) :-0.5161132E-01 (-0.7275537E-03)
number of electron 674.0000012 magnetization 0.0814426
augmentation part 200.0679803 magnetization 0.2730937
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.143290 electrons x Angstroem
Tr[quadrupol] -14405.379639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000601 eV
added-field ion interaction -11.133759 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17911E+00 rms(broyden)= 0.17910E+00
rms(prec ) = 0.20625E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3773
22.4827 2.5524 2.5524 1.9965 1.9965 1.5922 1.3605 1.3605 0.9162 0.9162
0.7094 0.7094 0.7843 0.7843 0.5658 0.5658 0.5080 0.5080 0.3823 0.3823
0.3588 0.1237 0.3260 0.2973 0.2580 0.2580 0.2444 0.2393 0.2003 0.1900
0.1900 0.1719 0.1763 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.51782781
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399964.62778526
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.75486111
PAW double counting = 61880.67504468 -60259.80309478
entropy T*S EENTRO = 0.00443310
eigenvalues EBANDS = -2423.68525070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.39245064 eV
energy without entropy = -416.39688375 energy(sigma->0) = -416.39392834
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10421
total energy-change (2. order) :-0.4955171E-01 (-0.4939164E-03)
number of electron 674.0000012 magnetization 0.4374925
augmentation part 200.0772789 magnetization 0.6969367
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.137205 electrons x Angstroem
Tr[quadrupol] -14405.233334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction -10.660939 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16761E+00 rms(broyden)= 0.16761E+00
rms(prec ) = 0.19431E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3576
22.4158 2.5711 2.5711 2.0175 2.0175 1.6463 1.3772 1.3772 0.9374 0.9374
0.7098 0.7098 0.8073 0.8073 0.5535 0.5535 0.5596 0.5596 0.3822 0.3822
0.4435 0.3628 0.1237 0.3042 0.3042 0.2578 0.2578 0.2414 0.2386 0.2003
0.1900 0.1900 0.1718 0.1700 0.1661
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.99069833
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399957.15785869
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64717132
PAW double counting = 61875.58394205 -60254.70780521
entropy T*S EENTRO = 0.00455550
eigenvalues EBANDS = -2431.57421906
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.44200235 eV
energy without entropy = -416.44655785 energy(sigma->0) = -416.44352085
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10691
total energy-change (2. order) :-0.1326534E+00 (-0.4769026E-03)
number of electron 674.0000012 magnetization 0.7499399
augmentation part 200.0874367 magnetization 0.9277531
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.108781 electrons x Angstroem
Tr[quadrupol] -14404.668073
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000346 eV
added-field ion interaction -8.127862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12852E+00 rms(broyden)= 0.12852E+00
rms(prec ) = 0.14711E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3602
22.4640 2.6323 2.6323 2.0404 2.0404 1.8889 1.3818 1.3818 1.0755 1.0755
0.8526 0.8526 0.7091 0.7091 0.6704 0.6704 0.5473 0.5473 0.5439 0.3822
0.3822 0.1237 0.3534 0.3386 0.3082 0.2812 0.2575 0.2575 0.2419 0.2378
0.2003 0.1900 0.1900 0.1718 0.1696 0.1650
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.52397914
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399942.09947071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44032589
PAW double counting = 61881.39125006 -60260.56712048
entropy T*S EENTRO = 0.00372134
eigenvalues EBANDS = -2449.03885439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.57465576 eV
energy without entropy = -416.57837710 energy(sigma->0) = -416.57589620
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11824
total energy-change (2. order) :-0.2075342E+00 (-0.1026158E-02)
number of electron 674.0000012 magnetization 0.7460040
augmentation part 200.1121790 magnetization 0.8397521
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.054484 electrons x Angstroem
Tr[quadrupol] -14403.654747
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000087 eV
added-field ion interaction -3.745809 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89411E-01 rms(broyden)= 0.89409E-01
rms(prec ) = 0.10006E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3512
22.5665 2.6942 2.6942 2.0548 2.0548 2.0547 1.4397 1.4397 1.0914 1.0914
0.8631 0.8631 0.7088 0.7088 0.6827 0.6827 0.5307 0.5307 0.4982 0.4982
0.3822 0.3822 0.1237 0.3641 0.3369 0.3019 0.2725 0.2573 0.2573 0.2417
0.2378 0.2003 0.1900 0.1900 0.1718 0.1694 0.1648
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.90629148
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399913.26609839
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.10233914
PAW double counting = 61885.85551213 -60265.09726592
entropy T*S EENTRO = 0.00285314
eigenvalues EBANDS = -2482.05733492
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78218993 eV
energy without entropy = -416.78504307 energy(sigma->0) = -416.78314098
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11093
total energy-change (2. order) :-0.1210664E+00 (-0.4793700E-03)
number of electron 674.0000012 magnetization 0.9868094
augmentation part 200.1292097 magnetization 1.0546249
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.015410 electrons x Angstroem
Tr[quadrupol] -14402.935447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction -0.737579 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70718E-01 rms(broyden)= 0.70716E-01
rms(prec ) = 0.78860E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3507
22.4347 2.8481 2.8481 2.0461 2.0461 2.0543 1.5791 1.5791 1.1816 1.1816
0.8442 0.8442 0.7090 0.7090 0.7632 0.7632 0.6172 0.6172 0.5482 0.5482
0.3822 0.3822 0.3665 0.3665 0.1237 0.3082 0.2963 0.2616 0.2568 0.2568
0.2415 0.2373 0.2003 0.1900 0.1900 0.1718 0.1694 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.91460119
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399893.62627323
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90085055
PAW double counting = 61886.25994197 -60265.52994390
entropy T*S EENTRO = 0.00258082
eigenvalues EBANDS = -2504.59652713
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.90325631 eV
energy without entropy = -416.90583714 energy(sigma->0) = -416.90411659
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12289
total energy-change (2. order) :-0.1808033E+00 (-0.1096967E-02)
number of electron 674.0000012 magnetization 1.2624044
augmentation part 200.1571389 magnetization 1.2204845
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.085735 electrons x Angstroem
Tr[quadrupol] -14401.476653
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000215 eV
added-field ion interaction 3.592099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56506E-01 rms(broyden)= 0.56503E-01
rms(prec ) = 0.66889E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3423
22.2663 3.0210 3.0210 2.0340 2.0340 1.8002 1.8002 1.8034 1.2758 1.2758
0.8356 0.8356 0.7091 0.7091 0.7754 0.7754 0.6427 0.6427 0.5547 0.5547
0.4645 0.3822 0.3822 0.1237 0.3592 0.3333 0.3084 0.2947 0.2586 0.2586
0.2518 0.2418 0.2369 0.2003 0.1900 0.1900 0.1718 0.1694 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.24407138
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399859.92176180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61834052
PAW double counting = 61890.12370450 -60269.44590805
entropy T*S EENTRO = 0.00228101
eigenvalues EBANDS = -2542.47630057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.08405961 eV
energy without entropy = -417.08634062 energy(sigma->0) = -417.08481994
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12135
total energy-change (2. order) :-0.1093780E+00 (-0.9684565E-03)
number of electron 674.0000012 magnetization 1.2508734
augmentation part 200.1774345 magnetization 1.0927026
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.175934 electrons x Angstroem
Tr[quadrupol] -14400.032247
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000906 eV
added-field ion interaction 6.846288 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44421E-01 rms(broyden)= 0.44418E-01
rms(prec ) = 0.50196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3718
22.1433 4.3385 2.8521 2.3635 2.3635 2.0338 2.0338 1.3216 1.3216 1.3601
0.8470 0.8470 0.7091 0.7091 0.8441 0.8441 0.7121 0.7121 0.5783 0.5466
0.5466 0.3822 0.3822 0.3648 0.3648 0.1237 0.3173 0.3036 0.2776 0.2580
0.2580 0.2473 0.2419 0.2369 0.2003 0.1900 0.1900 0.1718 0.1694 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.49757026
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399829.29711371
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.43778310
PAW double counting = 61894.87895373 -60274.24341462
entropy T*S EENTRO = 0.00215939
eigenvalues EBANDS = -2576.24088913
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19343759 eV
energy without entropy = -417.19559698 energy(sigma->0) = -417.19415739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12505
total energy-change (2. order) :-0.6134215E-01 (-0.1416802E-02)
number of electron 674.0000012 magnetization 0.7797253
augmentation part 200.1941771 magnetization 0.5476052
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.266440 electrons x Angstroem
Tr[quadrupol] -14398.151672
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002077 eV
added-field ion interaction 6.393448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46634E-01 rms(broyden)= 0.46631E-01
rms(prec ) = 0.48326E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4147
22.3310 6.7768 2.5312 2.5312 2.3638 2.0344 2.0344 1.3495 1.3495 1.2072
0.9282 0.9282 0.8491 0.8491 0.7090 0.7090 0.7404 0.7404 0.5623 0.5623
0.5400 0.5400 0.3822 0.3822 0.3663 0.3663 0.1237 0.3133 0.2997 0.2751
0.2577 0.2577 0.2457 0.2415 0.2371 0.2003 0.1900 0.1900 0.1718 0.1694
0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.04355908
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399793.98887080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.31909780
PAW double counting = 61901.13700709 -60280.53732736
entropy T*S EENTRO = 0.00235195
eigenvalues EBANDS = -2611.00211090
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25477974 eV
energy without entropy = -417.25713169 energy(sigma->0) = -417.25556373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11382
total energy-change (2. order) :-0.1681406E-01 (-0.5467829E-03)
number of electron 674.0000012 magnetization 0.6202013
augmentation part 200.1965653 magnetization 0.4560288
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.277449 electrons x Angstroem
Tr[quadrupol] -14398.063900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002252 eV
added-field ion interaction 19.074676 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44386E-01 rms(broyden)= 0.44385E-01
rms(prec ) = 0.49646E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4129
22.4372 7.5168 2.5486 2.5486 2.2900 2.0353 2.0353 1.3776 1.3776 1.0534
1.0005 1.0005 0.8524 0.8524 0.7091 0.7091 0.7488 0.7488 0.6086 0.6086
0.5316 0.5316 0.3822 0.3822 0.4154 0.1237 0.3536 0.3536 0.3127 0.2985
0.2721 0.2577 0.2577 0.2427 0.2427 0.2372 0.2003 0.1900 0.1900 0.1718
0.1694 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.72461157
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399779.01250563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.27709038
PAW double counting = 61904.33704715 -60283.75163934
entropy T*S EENTRO = 0.00213586
eigenvalues EBANDS = -2638.61984719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27159381 eV
energy without entropy = -417.27372967 energy(sigma->0) = -417.27230576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10778
total energy-change (2. order) :-0.3836953E-01 (-0.1603869E-03)
number of electron 674.0000012 magnetization 0.3369298
augmentation part 200.1984616 magnetization 0.2063831
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.299921 electrons x Angstroem
Tr[quadrupol] -14397.491758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002632 eV
added-field ion interaction 12.565955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29743E-01 rms(broyden)= 0.29741E-01
rms(prec ) = 0.33686E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4238
22.6104 7.9907 2.5476 2.5476 2.5240 2.0357 2.0357 1.4357 1.4357 1.1996
1.1996 0.8703 0.8703 0.8737 0.8737 0.7091 0.7091 0.6616 0.6616 0.5984
0.5984 0.5398 0.5398 0.3822 0.3822 0.3848 0.1237 0.3588 0.3188 0.3121
0.2980 0.2699 0.2579 0.2579 0.2443 0.2417 0.2371 0.2003 0.1900 0.1900
0.1718 0.1694 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.21551118
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399774.52495381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23043829
PAW double counting = 61906.64295720 -60286.06780178
entropy T*S EENTRO = 0.00201362
eigenvalues EBANDS = -2636.57964144
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30996333 eV
energy without entropy = -417.31197696 energy(sigma->0) = -417.31063454
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11626
total energy-change (2. order) :-0.8523876E-01 (-0.3357302E-03)
number of electron 674.0000012 magnetization 0.1510748
augmentation part 200.1932110 magnetization 0.0955562
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.272831 electrons x Angstroem
Tr[quadrupol] -14397.818013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002178 eV
added-field ion interaction 20.385231 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29439E-01 rms(broyden)= 0.29438E-01
rms(prec ) = 0.33283E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4423
22.7879 8.7555 2.6051 2.6051 2.5279 2.0337 2.0337 1.5180 1.5180 1.3152
1.3152 1.0250 1.0250 0.8575 0.8575 0.7091 0.7091 0.7034 0.7034 0.5886
0.5886 0.5508 0.5508 0.4640 0.3822 0.3822 0.1237 0.3727 0.3541 0.3184
0.3009 0.2866 0.2656 0.2580 0.2580 0.2436 0.2420 0.2371 0.2003 0.1900
0.1900 0.1718 0.1694 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.03524058
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399773.24030641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14503696
PAW double counting = 61912.59205443 -60292.06010956
entropy T*S EENTRO = 0.00183552
eigenvalues EBANDS = -2645.64046700
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39520210 eV
energy without entropy = -417.39703762 energy(sigma->0) = -417.39581394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11450
total energy-change (2. order) :-0.5152464E-01 (-0.2226706E-03)
number of electron 674.0000012 magnetization -0.0994452
augmentation part 200.1887320 magnetization -0.1116565
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.273978 electrons x Angstroem
Tr[quadrupol] -14397.315230
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002196 eV
added-field ion interaction 13.113910 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21713E-01 rms(broyden)= 0.21712E-01
rms(prec ) = 0.23656E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4527
23.3802 7.5377 2.8362 1.9487 1.9487 2.0129 1.9168 1.9168 1.2558 1.2558
0.8559 0.8559 0.8163 0.8163 0.6651 0.6651 0.5959 0.5959 0.5167 0.5167
0.4845 0.1348 0.3704 0.3704 0.3366 0.1648 0.1690 0.1732 0.1898 0.1927
0.2036 0.3170 0.3001 0.2369 0.2416 0.2440 0.2587 0.2587 0.2772 0.2754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.76390186
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399771.78025686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09896705
PAW double counting = 61913.95330817 -60293.42016043
entropy T*S EENTRO = 0.00158921
eigenvalues EBANDS = -2639.83558915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44672674 eV
energy without entropy = -417.44831595 energy(sigma->0) = -417.44725648
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11193
total energy-change (2. order) :-0.3291378E-02 (-0.1363887E-03)
number of electron 674.0000012 magnetization 0.0535009
augmentation part 200.1764633 magnetization 0.0926716
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.244220 electrons x Angstroem
Tr[quadrupol] -14397.916604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001745 eV
added-field ion interaction 19.704789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14737E-01 rms(broyden)= 0.14736E-01
rms(prec ) = 0.15509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4674
23.0437 8.8313 2.8185 1.9677 1.9677 2.1431 2.1431 1.9463 1.3023 1.3023
0.7970 0.7970 0.8552 0.8552 0.7058 0.7058 0.6639 0.6639 0.5462 0.5172
0.5172 0.3855 0.3855 0.1361 0.3569 0.3224 0.3224 0.1648 0.1690 0.1735
0.2036 0.1898 0.1927 0.2966 0.2748 0.2730 0.2589 0.2370 0.2417 0.2437
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.35523202
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399778.87961453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.13631334
PAW double counting = 61905.70432578 -60285.08014036
entropy T*S EENTRO = 0.00192297
eigenvalues EBANDS = -2639.45957073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45001812 eV
energy without entropy = -417.45194108 energy(sigma->0) = -417.45065911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11057
total energy-change (2. order) :-0.4549430E-01 (-0.9871649E-04)
number of electron 674.0000012 magnetization 0.1339156
augmentation part 200.1704301 magnetization 0.1378050
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.237125 electrons x Angstroem
Tr[quadrupol] -14397.977886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001645 eV
added-field ion interaction 22.669771 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10585E-01 rms(broyden)= 0.10585E-01
rms(prec ) = 0.13116E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4835
22.8449 9.9356 2.8463 1.9879 1.9879 2.2895 2.2895 1.9630 1.3736 1.3736
0.9290 0.9290 0.8333 0.8333 0.7867 0.7171 0.6476 0.6476 0.5692 0.5248
0.5248 0.4077 0.4077 0.1365 0.3682 0.3603 0.3203 0.3203 0.1648 0.1689
0.1731 0.2037 0.1899 0.1924 0.2943 0.2737 0.2647 0.2547 0.2371 0.2414
0.2486 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.32031345
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399778.23927188
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09810265
PAW double counting = 61904.88410162 -60284.23353623
entropy T*S EENTRO = 0.00185666
eigenvalues EBANDS = -2643.09859209
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49551242 eV
energy without entropy = -417.49736908 energy(sigma->0) = -417.49613130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10801
total energy-change (2. order) :-0.3676911E-01 (-0.5284849E-04)
number of electron 674.0000012 magnetization 0.0744197
augmentation part 200.1668883 magnetization 0.0553779
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.227804 electrons x Angstroem
Tr[quadrupol] -14398.020514
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001518 eV
added-field ion interaction 23.138104 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11754E-01 rms(broyden)= 0.11753E-01
rms(prec ) = 0.15726E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4859
23.0421 10.4441 2.8729 2.0029 2.0029 2.3648 2.3648 1.9007 1.4449 1.4449
0.8369 0.8369 0.9254 0.9254 0.8890 0.6427 0.6427 0.7083 0.5733 0.5272
0.5272 0.5081 0.4365 0.1362 0.3745 0.3745 0.3516 0.3212 0.3212 0.1648
0.1689 0.1730 0.1899 0.1926 0.2037 0.2944 0.2738 0.2671 0.2576 0.2368
0.2414 0.2439 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.78877315
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399779.21914687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.06859397
PAW double counting = 61902.74618591 -60282.07498978
entropy T*S EENTRO = 0.00186296
eigenvalues EBANDS = -2642.61507427
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53228153 eV
energy without entropy = -417.53414449 energy(sigma->0) = -417.53290252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10052
total energy-change (2. order) :-0.2345667E-01 (-0.1929800E-04)
number of electron 674.0000012 magnetization -0.0049424
augmentation part 200.1682418 magnetization -0.0171328
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.220335 electrons x Angstroem
Tr[quadrupol] -14398.028746
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001420 eV
added-field ion interaction 22.379412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10836E-01 rms(broyden)= 0.10836E-01
rms(prec ) = 0.15395E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
23.1534 11.0784 2.8808 2.5183 2.5183 1.9935 1.9935 1.7738 1.4956 1.4956
1.0371 0.9838 0.9838 0.8266 0.8266 0.7587 0.7587 0.6553 0.6553 0.5776
0.5241 0.5241 0.4280 0.4038 0.3838 0.1362 0.3598 0.3301 0.3301 0.3116
0.1648 0.1689 0.1730 0.1898 0.1927 0.2037 0.2934 0.2743 0.2676 0.2552
0.2369 0.2436 0.2436 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.03017946
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399779.89534375
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.04476790
PAW double counting = 61900.64585931 -60279.97303531
entropy T*S EENTRO = 0.00191443
eigenvalues EBANDS = -2641.18159364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55573820 eV
energy without entropy = -417.55765263 energy(sigma->0) = -417.55637635
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10707
total energy-change (2. order) :-0.2027734E-01 (-0.2329704E-04)
number of electron 674.0000012 magnetization 0.0586762
augmentation part 200.1705725 magnetization 0.0595159
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.209917 electrons x Angstroem
Tr[quadrupol] -14398.061040
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001289 eV
added-field ion interaction 21.321272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88303E-02 rms(broyden)= 0.88301E-02
rms(prec ) = 0.12196E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3680
17.6474 9.1006 2.1779 2.1779 2.6238 2.2294 2.2294 2.0258 1.2083 1.2083
0.9768 0.7515 0.7515 0.7558 0.6745 0.6745 0.5890 0.5474 0.5474 0.4749
0.4749 0.1220 0.3849 0.3849 0.3683 0.3473 0.1650 0.1686 0.1720 0.1895
0.2002 0.2104 0.3097 0.2969 0.2969 0.2724 0.2393 0.2525 0.2490 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.97217075
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399781.02461575
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02141632
PAW double counting = 61898.91862794 -60278.25252129
entropy T*S EENTRO = 0.00197997
eigenvalues EBANDS = -2638.98458689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57601555 eV
energy without entropy = -417.57799552 energy(sigma->0) = -417.57667554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10058
total energy-change (2. order) :-0.2132317E-02 (-0.8564654E-05)
number of electron 674.0000012 magnetization 0.0605042
augmentation part 200.1696193 magnetization 0.0515438
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.205493 electrons x Angstroem
Tr[quadrupol] -14398.098461
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001235 eV
added-field ion interaction 20.871918 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58780E-02 rms(broyden)= 0.58778E-02
rms(prec ) = 0.78511E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3590
17.5759 9.3569 2.1430 2.1430 2.6374 2.3202 2.3202 2.0980 1.2053 1.2053
1.1080 0.7601 0.7601 0.8193 0.6423 0.6423 0.5956 0.5816 0.5372 0.5372
0.4938 0.1218 0.3920 0.3920 0.3732 0.3732 0.3430 0.1650 0.1685 0.1717
0.1895 0.2002 0.2089 0.3099 0.2948 0.2392 0.2439 0.2497 0.2525 0.2734
0.2719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.52286975
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399782.27788400
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02171837
PAW double counting = 61900.02096560 -60279.36120977
entropy T*S EENTRO = 0.00198285
eigenvalues EBANDS = -2637.27810407
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57814786 eV
energy without entropy = -417.58013071 energy(sigma->0) = -417.57880881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8269
total energy-change (2. order) :-0.2199286E-02 (-0.4202638E-05)
number of electron 674.0000012 magnetization 0.0213025
augmentation part 200.1688565 magnetization 0.0102415
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.200169 electrons x Angstroem
Tr[quadrupol] -14398.140894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001172 eV
added-field ion interaction 20.331174 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45739E-02 rms(broyden)= 0.45737E-02
rms(prec ) = 0.60517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3629
17.8895 9.3120 2.1385 2.1385 2.6307 2.3822 2.3822 2.3744 1.5363 1.1195
1.1195 0.7548 0.7548 0.8885 0.6430 0.6430 0.6690 0.5674 0.5674 0.5911
0.4901 0.4416 0.4416 0.1199 0.3783 0.3783 0.3450 0.1650 0.1717 0.1685
0.1895 0.2002 0.2088 0.3231 0.3087 0.2943 0.2724 0.2597 0.2391 0.2439
0.2505 0.2483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.98218955
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399783.67290061
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02326764
PAW double counting = 61900.13073660 -60279.47402554
entropy T*S EENTRO = 0.00196772
eigenvalues EBANDS = -2635.34309591
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58034715 eV
energy without entropy = -417.58231487 energy(sigma->0) = -417.58100306
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8114
total energy-change (2. order) :-0.1550436E-02 (-0.4175262E-05)
number of electron 674.0000012 magnetization -0.0126506
augmentation part 200.1691010 magnetization -0.0166227
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.192891 electrons x Angstroem
Tr[quadrupol] -14398.209995
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001088 eV
added-field ion interaction 19.591963 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21381E-02 rms(broyden)= 0.21377E-02
rms(prec ) = 0.27314E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3709
17.9892 9.3442 3.1745 2.1864 2.1864 2.6928 2.2256 2.2256 1.6988 1.1612
1.1612 0.9223 0.7559 0.7559 0.6961 0.6961 0.6894 0.6894 0.6007 0.5564
0.5564 0.4475 0.4475 0.1062 0.3827 0.3827 0.3605 0.3411 0.1649 0.1712
0.1687 0.1894 0.2001 0.2085 0.3099 0.3099 0.2943 0.2723 0.2390 0.2493
0.2493 0.2463 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.24306168
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399785.48553211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02470092
PAW double counting = 61899.79347945 -60279.14111381
entropy T*S EENTRO = 0.00195888
eigenvalues EBANDS = -2632.78996599
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58189758 eV
energy without entropy = -417.58385646 energy(sigma->0) = -417.58255054
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7941
total energy-change (2. order) :-0.1370044E-02 (-0.3705014E-05)
number of electron 674.0000012 magnetization -0.0062398
augmentation part 200.1694130 magnetization -0.0026200
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.187892 electrons x Angstroem
Tr[quadrupol] -14397.921825
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001033 eV
added-field ion interaction 12.357043 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17623E-02 rms(broyden)= 0.17620E-02
rms(prec ) = 0.19280E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3801
18.0834 9.9759 3.3752 2.1959 2.1959 2.6738 2.2483 2.2483 1.7446 1.1640
1.1640 1.1597 0.7568 0.7568 0.8795 0.6891 0.6599 0.6599 0.6000 0.5591
0.5591 0.4756 0.4756 0.0938 0.3854 0.3854 0.3713 0.1649 0.1714 0.1688
0.1893 0.2001 0.2088 0.3433 0.3378 0.3046 0.3046 0.2949 0.2721 0.2390
0.2494 0.2494 0.2452 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.00819762
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399786.76937455
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02470990
PAW double counting = 61899.51686540 -60278.86760132
entropy T*S EENTRO = 0.00199548
eigenvalues EBANDS = -2624.26957356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58326763 eV
energy without entropy = -417.58526311 energy(sigma->0) = -417.58393279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7110
total energy-change (2. order) :-0.8565123E-03 (-0.1786567E-05)
number of electron 674.0000012 magnetization 0.0082409
augmentation part 200.1693154 magnetization 0.0104007
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.185877 electrons x Angstroem
Tr[quadrupol] -14398.067484
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001011 eV
added-field ion interaction 14.997450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10435E-02 rms(broyden)= 0.10433E-02
rms(prec ) = 0.12471E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2745
13.7314 9.0534 3.2716 2.5675 1.9151 1.9151 1.9729 1.9729 1.3097 0.7799
0.7799 0.9327 0.9327 0.8255 0.7041 0.7041 0.5512 0.5512 0.5832 0.5832
0.0908 0.4696 0.3868 0.3612 0.3612 0.1648 0.1711 0.1688 0.1893 0.3387
0.3197 0.2988 0.2902 0.2710 0.2295 0.2579 0.2363 0.2474 0.2436 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.64862637
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399787.03065975
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02490330
PAW double counting = 61899.47946373 -60278.82914972
entropy T*S EENTRO = 0.00197451
eigenvalues EBANDS = -2626.65079597
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58412414 eV
energy without entropy = -417.58609865 energy(sigma->0) = -417.58478231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6823
total energy-change (2. order) :-0.5226825E-03 (-0.1052992E-05)
number of electron 674.0000012 magnetization 0.0111220
augmentation part 200.1690791 magnetization 0.0098362
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.184636 electrons x Angstroem
Tr[quadrupol] -14398.126528
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000997 eV
added-field ion interaction 15.999086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11568E-02 rms(broyden)= 0.11566E-02
rms(prec ) = 0.15414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2755
13.7352 9.2441 3.4589 2.5556 1.9434 1.9434 1.9831 1.9831 1.6149 1.0130
1.0130 0.7910 0.7910 0.7428 0.7065 0.7065 0.5597 0.5597 0.6066 0.5498
0.5498 0.0917 0.4150 0.3819 0.1648 0.1708 0.1688 0.1893 0.3580 0.3407
0.3407 0.3150 0.2989 0.2802 0.2296 0.2710 0.2583 0.2362 0.2473 0.2436
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.65027580
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399787.23819816
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02560976
PAW double counting = 61899.50447416 -60278.85233433
entropy T*S EENTRO = 0.00197297
eigenvalues EBANDS = -2627.44796041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58464682 eV
energy without entropy = -417.58661979 energy(sigma->0) = -417.58530448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5787
total energy-change (2. order) :-0.3383976E-03 (-0.7061570E-06)
number of electron 674.0000012 magnetization 0.0065480
augmentation part 200.1689323 magnetization 0.0045445
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.183145 electrons x Angstroem
Tr[quadrupol] -14398.140381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000981 eV
added-field ion interaction 15.869855 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88717E-03 rms(broyden)= 0.88691E-03
rms(prec ) = 0.10600E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2822
13.7679 9.2230 3.7399 2.5823 1.9946 1.9946 2.1180 2.1180 1.7696 1.1070
0.7969 0.7969 0.8502 0.8502 0.8436 0.7133 0.7133 0.5380 0.5380 0.5779
0.5779 0.4741 0.0906 0.3851 0.3643 0.3643 0.1649 0.1710 0.1688 0.1893
0.3381 0.3204 0.3076 0.3015 0.2296 0.2746 0.2709 0.2580 0.2362 0.2428
0.2439 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.52106161
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399787.61976794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02640652
PAW double counting = 61899.56638638 -60278.91352479
entropy T*S EENTRO = 0.00197132
eigenvalues EBANDS = -2626.93903172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58498522 eV
energy without entropy = -417.58695654 energy(sigma->0) = -417.58564233
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5004
total energy-change (2. order) :-0.1679124E-03 (-0.3470475E-06)
number of electron 674.0000012 magnetization 0.0026557
augmentation part 200.1689504 magnetization 0.0011688
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.181824 electrons x Angstroem
Tr[quadrupol] -14398.129585
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000967 eV
added-field ion interaction 15.212886 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50083E-03 rms(broyden)= 0.50039E-03
rms(prec ) = 0.60265E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2793
13.8436 9.1993 3.9320 1.9742 1.9742 2.5686 2.2140 2.2140 1.8075 1.2005
0.7956 0.7956 0.9265 0.9265 0.7965 0.7262 0.7262 0.5468 0.5468 0.5931
0.5573 0.5573 0.0888 0.4227 0.3874 0.3621 0.3621 0.1649 0.1709 0.1688
0.1894 0.3407 0.3194 0.3036 0.3021 0.2287 0.2363 0.2584 0.2480 0.2429
0.2439 0.2710 0.2750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.86410636
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399787.99633903
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02723838
PAW double counting = 61899.62077201 -60278.96787321
entropy T*S EENTRO = 0.00197381
eigenvalues EBANDS = -2625.90654485
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58515313 eV
energy without entropy = -417.58712694 energy(sigma->0) = -417.58581107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4119
total energy-change (2. order) :-0.1091757E-03 (-0.1669175E-06)
number of electron 674.0000012 magnetization 0.0017515
augmentation part 200.1690255 magnetization 0.0010697
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.181087 electrons x Angstroem
Tr[quadrupol] -14398.110380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000959 eV
added-field ion interaction 14.610958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33161E-03 rms(broyden)= 0.33096E-03
rms(prec ) = 0.43050E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
14.0396 9.2471 4.0001 1.9988 1.9988 2.4589 2.4589 2.1990 2.0070 1.2838
0.8081 0.8081 0.9723 0.8933 0.8933 0.7338 0.7338 0.6459 0.6109 0.6109
0.5312 0.5312 0.0884 0.4760 0.3969 0.3929 0.1649 0.1709 0.1688 0.1894
0.3593 0.3503 0.3401 0.3184 0.3012 0.3012 0.2288 0.2734 0.2706 0.2584
0.2363 0.2481 0.2429 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.26218609
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399788.17347934
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02739046
PAW double counting = 61899.60140407 -60278.94863496
entropy T*S EENTRO = 0.00197590
eigenvalues EBANDS = -2625.12761792
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58526231 eV
energy without entropy = -417.58723820 energy(sigma->0) = -417.58592094
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4038
total energy-change (2. order) :-0.9577542E-04 (-0.1534446E-06)
number of electron 674.0000012 magnetization 0.0021102
augmentation part 200.1691034 magnetization 0.0017262
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.180660 electrons x Angstroem
Tr[quadrupol] -14398.060007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000955 eV
added-field ion interaction 13.498474 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21576E-03 rms(broyden)= 0.21476E-03
rms(prec ) = 0.27012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
10.9878 6.5236 4.0977 2.5112 2.2947 1.6733 1.5327 1.5327 1.2011 1.2011
1.1093 0.7739 0.7739 0.8184 0.8184 0.7839 0.7038 0.6696 0.0640 0.5087
0.5087 0.5111 0.1648 0.1691 0.1887 0.4066 0.3943 0.3645 0.3608 0.3355
0.2276 0.3225 0.2526 0.2403 0.2446 0.2431 0.2697 0.2726 0.3038 0.2990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.14970682
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399788.27151765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02729614
PAW double counting = 61899.54959059 -60278.89674480
entropy T*S EENTRO = 0.00197914
eigenvalues EBANDS = -2623.91718172
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58535808 eV
energy without entropy = -417.58733722 energy(sigma->0) = -417.58601780
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3167
total energy-change (2. order) :-0.2981897E-04 (-0.6268229E-07)
number of electron 674.0000012 magnetization 0.0017099
augmentation part 200.1690629 magnetization 0.0012394
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.180356 electrons x Angstroem
Tr[quadrupol] -14398.011224
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000952 eV
added-field ion interaction 12.399495 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14807E-03 rms(broyden)= 0.14663E-03
rms(prec ) = 0.17059E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1695
11.0231 6.5232 4.1416 2.7526 2.1504 1.8443 1.8443 1.4357 1.1853 1.1853
1.0703 1.0703 0.7814 0.7814 0.8136 0.8136 0.7068 0.6765 0.0659 0.5320
0.5320 0.4946 0.4946 0.1648 0.1691 0.1887 0.3946 0.3805 0.3677 0.3607
0.2242 0.3355 0.3226 0.3022 0.2994 0.2404 0.2517 0.2428 0.2446 0.2699
0.2730
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.05073146
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399788.41471017
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02759762
PAW double counting = 61899.55574937 -60278.90289018
entropy T*S EENTRO = 0.00197655
eigenvalues EBANDS = -2622.67535595
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58538790 eV
energy without entropy = -417.58736445 energy(sigma->0) = -417.58604675
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3433
total energy-change (2. order) :-0.2397342E-04 (-0.6555827E-07)
number of electron 674.0000012 magnetization -0.0002083
augmentation part 200.1690733 magnetization -0.0006213
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.180153 electrons x Angstroem
Tr[quadrupol] -14397.987132
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000949 eV
added-field ion interaction 11.848031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13205E-03 rms(broyden)= 0.13044E-03
rms(prec ) = 0.15189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1792
11.1746 6.5568 4.2575 3.0259 2.2416 2.0985 1.6793 1.2064 1.2064 1.3394
1.2401 1.2401 0.7706 0.7706 0.8192 0.8192 0.7072 0.7072 0.6754 0.0645
0.5233 0.5233 0.4689 0.4443 0.1648 0.1691 0.1887 0.3933 0.3680 0.3640
0.2195 0.3369 0.3243 0.3200 0.2998 0.2951 0.2731 0.2695 0.2533 0.2383
0.2442 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.49926949
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399788.48893357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02768404
PAW double counting = 61899.51297950 -60278.85995677
entropy T*S EENTRO = 0.00197885
eigenvalues EBANDS = -2622.04994682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58541188 eV
energy without entropy = -417.58739072 energy(sigma->0) = -417.58607149
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3241
total energy-change (2. order) :-0.8436349E-05 (-0.4418820E-07)
number of electron 674.0000012 magnetization -0.0002083
augmentation part 200.1690733 magnetization -0.0006213
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.179959 electrons x Angstroem
Tr[quadrupol] -14397.989540
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000947 eV
added-field ion interaction 11.835307 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.48654691
Ewald energy TEWEN = 349949.82088009
-Hartree energ DENC = -399788.53963976
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.02768834
PAW double counting = 61899.47273673 -60278.81972182
entropy T*S EENTRO = 0.00197725
eigenvalues EBANDS = -2621.98652137
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58542031 eV
energy without entropy = -417.58739757 energy(sigma->0) = -417.58607940
--------------------------------------------------------------------------------------------------------
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 -73.9981 2 -73.9961 3 -73.9996 4 -73.9930 5 -73.9949
6 -73.9766 7 -73.9947 8 -73.9947 9 -73.9769 10 -73.9925
11 -73.9936 12 -73.9931 13 -73.9775 14 -73.9907 15 -73.9926
16 -73.9779 17 -74.5054 18 -74.4991 19 -74.5078 20 -74.4925
21 -74.5030 22 -74.4940 23 -74.4998 24 -74.4719 25 -74.5057
26 -74.5092 27 -74.4934 28 -74.4776 29 -74.5198 30 -74.5121
31 -74.4730 32 -74.5144 33 -74.4806 34 -74.4692 35 -74.4962
36 -74.4818 37 -74.4774 38 -74.4839 39 -74.4847 40 -74.4779
41 -74.4813 42 -74.4911 43 -74.4887 44 -74.4848 45 -74.4833
46 -74.4886 47 -74.4853 48 -74.4759 49 -74.0300 50 -73.9517
51 -74.2755 52 -73.9605 53 -73.9602 54 -73.9786 55 -73.9546
56 -73.9923 57 -73.9538 58 -73.9576 59 -73.9736 60 -73.9868
61 -73.9880 62 -73.9719 63 -73.9953 64 -73.9867 65 -41.3318
66 -41.1381 67 -40.0487 68 -40.7335 69 -77.9781 70 -77.2709
71 -75.8672 72 -76.0128 73 -94.2926
E-fermi : -0.3166 XC(G=0): -5.1716 alpha+bet : -5.3662
Fermi energy: -0.3165904280
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9383 1.00000
2 -22.3755 1.00000
3 -21.6196 1.00000
4 -20.3291 1.00000
5 -10.3237 1.00000
6 -10.0294 1.00000
7 -9.9353 1.00000
8 -9.6247 1.00000
9 -8.5809 1.00000
10 -8.1050 1.00000
11 -8.0999 1.00000
12 -8.0983 1.00000
13 -8.0955 1.00000
14 -8.0893 1.00000
15 -8.0885 1.00000
16 -7.6305 1.00000
17 -7.4475 1.00000
18 -7.4045 1.00000
19 -7.1787 1.00000
20 -7.1649 1.00000
21 -7.1614 1.00000
22 -7.0738 1.00000
23 -7.0228 1.00000
24 -7.0195 1.00000
25 -7.0183 1.00000
26 -7.0099 1.00000
27 -7.0088 1.00000
28 -7.0068 1.00000
29 -7.0049 1.00000
30 -7.0038 1.00000
31 -6.7713 1.00000
32 -6.5602 1.00000
33 -6.5571 1.00000
34 -6.5468 1.00000
35 -6.2690 1.00000
36 -6.2610 1.00000
37 -6.2603 1.00000
38 -6.2558 1.00000
39 -6.2541 1.00000
40 -6.2534 1.00000
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45 -6.2453 1.00000
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48 -6.2416 1.00000
49 -6.2379 1.00000
50 -6.1645 1.00000
51 -6.1587 1.00000
52 -6.1558 1.00000
53 -6.1229 1.00000
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55 -6.0958 1.00000
56 -6.0914 1.00000
57 -6.0886 1.00000
58 -6.0855 1.00000
59 -6.0796 1.00000
60 -6.0454 1.00000
61 -5.9322 1.00000
62 -5.8995 1.00000
63 -5.8955 1.00000
64 -5.8945 1.00000
65 -5.8894 1.00000
66 -5.8827 1.00000
67 -5.8024 1.00000
68 -5.7741 1.00000
69 -5.7708 1.00000
70 -5.7685 1.00000
71 -5.7660 1.00000
72 -5.7648 1.00000
73 -5.7129 1.00000
74 -5.4269 1.00000
75 -5.4207 1.00000
76 -5.4184 1.00000
77 -5.4172 1.00000
78 -5.4158 1.00000
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80 -5.3529 1.00000
81 -5.3328 1.00000
82 -5.3283 1.00000
83 -5.2743 1.00000
84 -5.2642 1.00000
85 -5.2615 1.00000
86 -5.2609 1.00000
87 -5.2593 1.00000
88 -5.2380 1.00000
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90 -5.2252 1.00000
91 -5.2219 1.00000
92 -5.2188 1.00000
93 -5.2135 1.00000
94 -5.2104 1.00000
95 -4.9390 1.00000
96 -4.8307 1.00000
97 -4.8174 1.00000
98 -4.8146 1.00000
99 -4.8097 1.00000
100 -4.8058 1.00000
101 -4.7814 1.00000
102 -4.7620 1.00000
103 -4.7611 1.00000
104 -4.7560 1.00000
105 -4.7541 1.00000
106 -4.7515 1.00000
107 -4.7497 1.00000
108 -4.7475 1.00000
109 -4.7438 1.00000
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111 -4.7393 1.00000
112 -4.7337 1.00000
113 -4.6893 1.00000
114 -4.6177 1.00000
115 -4.6119 1.00000
116 -4.6091 1.00000
117 -4.6056 1.00000
118 -4.6038 1.00000
119 -4.5379 1.00000
120 -4.3401 1.00000
121 -4.3274 1.00000
122 -4.3264 1.00000
123 -4.3237 1.00000
124 -4.3172 1.00000
125 -4.3146 1.00000
126 -4.3116 1.00000
127 -4.3084 1.00000
128 -4.2939 1.00000
129 -4.2376 1.00000
130 -4.2277 1.00000
131 -4.2211 1.00000
132 -4.2071 1.00000
133 -4.1774 1.00000
134 -4.1670 1.00000
135 -4.1595 1.00000
136 -4.1564 1.00000
137 -4.1526 1.00000
138 -4.1501 1.00000
139 -4.1121 1.00000
140 -4.0195 1.00000
141 -4.0122 1.00000
142 -4.0069 1.00000
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144 -4.0018 1.00000
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175 -3.3624 1.00000
176 -3.3525 1.00000
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187 -3.3208 1.00000
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198 -3.1836 1.00000
199 -3.1827 1.00000
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203 -3.1251 1.00000
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205 -3.1134 1.00000
206 -3.0855 1.00000
207 -3.0766 1.00000
208 -3.0373 1.00000
209 -3.0351 1.00000
210 -3.0285 1.00000
211 -3.0103 1.00000
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213 -3.0062 1.00000
214 -2.9909 1.00000
215 -2.9719 1.00000
216 -2.9120 1.00000
217 -2.6891 1.00000
218 -2.6317 1.00000
219 -2.6270 1.00000
220 -2.6247 1.00000
221 -2.6243 1.00000
222 -2.6203 1.00000
223 -2.6150 1.00000
224 -2.5542 1.00000
225 -2.5527 1.00000
226 -2.5499 1.00000
227 -2.5478 1.00000
228 -2.5472 1.00000
229 -2.5437 1.00000
230 -2.5169 1.00000
231 -2.5135 1.00000
232 -2.5087 1.00000
233 -2.4439 1.00000
234 -2.4351 1.00000
235 -2.4107 1.00000
236 -2.3643 1.00000
237 -2.3600 1.00000
238 -2.3545 1.00000
239 -2.3521 1.00000
240 -2.3502 1.00000
241 -2.3393 1.00000
242 -2.2738 1.00000
243 -2.2600 1.00000
244 -2.2553 1.00000
245 -2.2523 1.00000
246 -2.2489 1.00000
247 -2.1560 1.00000
248 -1.9884 1.00000
249 -1.9808 1.00000
250 -1.9776 1.00000
251 -1.9589 1.00000
252 -1.9579 1.00000
253 -1.9561 1.00000
254 -1.9123 1.00000
255 -1.9002 1.00000
256 -1.8952 1.00000
257 -1.8850 1.00000
258 -1.8719 1.00000
259 -1.8685 1.00000
260 -1.8667 1.00000
261 -1.8655 1.00000
262 -1.8432 1.00000
263 -1.8372 1.00000
264 -1.8349 1.00000
265 -1.8330 1.00000
266 -1.8312 1.00000
267 -1.8295 1.00000
268 -1.8220 1.00000
269 -1.6843 1.00000
270 -1.6771 1.00000
271 -1.6755 1.00000
272 -1.6609 1.00000
273 -1.6469 1.00000
274 -1.6443 1.00000
275 -1.6062 1.00000
276 -1.5972 1.00000
277 -1.5898 1.00000
278 -1.5860 1.00000
279 -1.5728 1.00000
280 -1.5554 1.00000
281 -1.5420 1.00000
282 -1.5359 1.00000
283 -1.5318 1.00000
284 -1.5279 1.00000
285 -1.5257 1.00000
286 -1.5187 1.00000
287 -1.5133 1.00000
288 -1.3961 1.00000
289 -1.3944 1.00000
290 -1.3817 1.00000
291 -1.3788 1.00000
292 -1.3752 1.00000
293 -1.3730 1.00000
294 -1.3522 1.00000
295 -1.2794 1.00000
296 -1.2748 1.00000
297 -1.2636 1.00000
298 -1.0879 1.00000
299 -1.0833 1.00000
300 -1.0568 1.00000
301 -0.8862 1.00000
302 -0.8774 1.00000
303 -0.8573 1.00000
304 -0.8520 1.00000
305 -0.8489 1.00000
306 -0.8458 1.00000
307 -0.8010 1.00000
308 -0.7986 1.00000
309 -0.7682 1.00000
310 -0.6627 1.00000
311 -0.6563 1.00000
312 -0.6536 1.00000
313 -0.6471 1.00000
314 -0.6449 1.00000
315 -0.5807 1.00000
316 -0.5492 1.00000
317 -0.5400 1.00000
318 -0.4800 1.00002
319 -0.4552 1.00032
320 -0.4529 1.00040
321 -0.4458 1.00079
322 -0.3476 0.92924
323 -0.3395 0.84590
324 -0.2944 0.16285
325 -0.2920 0.13418
326 -0.2784 0.01999
327 -0.2757 0.00576
328 -0.2734 -0.00447
329 -0.2726 -0.00758
330 -0.2713 -0.01223
331 -0.2684 -0.02089
332 -0.2663 -0.02577
333 -0.2655 -0.02718
334 -0.2635 -0.03042
335 -0.2451 -0.03061
336 -0.2251 -0.01333
337 -0.2225 -0.01149
338 -0.2203 -0.01007
339 -0.0744 -0.00000
340 -0.0669 -0.00000
341 -0.0582 -0.00000
342 -0.0513 -0.00000
343 -0.0473 -0.00000
344 -0.0436 -0.00000
345 -0.0404 -0.00000
346 -0.0400 -0.00000
347 -0.0227 -0.00000
348 -0.0212 -0.00000
349 -0.0179 -0.00000
350 -0.0140 -0.00000
351 -0.0120 -0.00000
352 -0.0092 -0.00000
353 0.1198 -0.00000
354 0.2495 -0.00000
355 0.2529 -0.00000
356 0.2590 -0.00000
357 0.2781 -0.00000
358 0.2794 -0.00000
359 0.2870 -0.00000
360 0.3847 -0.00000
361 0.6228 -0.00000
362 0.6266 -0.00000
363 0.6761 -0.00000
364 1.7381 0.00000
365 1.7396 0.00000
366 1.7418 0.00000
367 1.7437 0.00000
368 1.7449 0.00000
369 1.7456 0.00000
370 1.8832 0.00000
371 2.0201 0.00000
372 2.0429 0.00000
373 2.0575 0.00000
374 2.0718 0.00000
375 2.0748 0.00000
376 2.0812 0.00000
377 2.0884 0.00000
378 2.1270 0.00000
379 2.2398 0.00000
380 2.2603 0.00000
381 2.2645 0.00000
382 2.2754 0.00000
383 2.2812 0.00000
384 2.2908 0.00000
385 2.3264 0.00000
386 2.4106 0.00000
387 2.4183 0.00000
388 2.4498 0.00000
389 2.7540 0.00000
390 2.7602 0.00000
391 2.7667 0.00000
392 3.3600 0.00000
393 3.3854 0.00000
394 3.3898 0.00000
395 3.3972 0.00000
396 3.4143 0.00000
397 3.4943 0.00000
398 4.1096 0.00000
399 4.1994 0.00000
400 4.2700 0.00000
401 4.3690 0.00000
402 4.3898 0.00000
403 4.4662 0.00000
404 4.6955 0.00000
405 5.1273 0.00000
406 5.1793 0.00000
407 5.2053 0.00000
408 5.2258 0.00000
409 5.2489 0.00000
410 5.2674 0.00000
411 5.2898 0.00000
412 5.3546 0.00000
413 5.4776 0.00000
414 5.6009 0.00000
415 5.6394 0.00000
416 5.7044 0.00000
417 5.7471 0.00000
418 5.7773 0.00000
419 5.8075 0.00000
420 5.9242 0.00000
421 5.9530 0.00000
422 6.0345 0.00000
423 6.0988 0.00000
424 6.2070 0.00000
425 6.2639 0.00000
426 6.3010 0.00000
427 6.3225 0.00000
428 6.3631 0.00000
429 6.3992 0.00000
430 6.5261 0.00000
431 6.7104 0.00000
432 6.7922 0.00000
433 6.8087 0.00000
434 6.8496 0.00000
435 6.8815 0.00000
436 6.9538 0.00000
437 7.0188 0.00000
438 7.0544 0.00000
439 7.0706 0.00000
440 7.0966 0.00000
441 7.1199 0.00000
442 7.1926 0.00000
443 7.2488 0.00000
444 7.3277 0.00000
445 7.3613 0.00000
446 7.4218 0.00000
447 7.4539 0.00000
448 7.5211 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -22.9381 1.00000
2 -22.3754 1.00000
3 -21.6194 1.00000
4 -20.3291 1.00000
5 -10.3234 1.00000
6 -10.0292 1.00000
7 -9.6926 1.00000
8 -9.6239 1.00000
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10 -8.4042 1.00000
11 -8.4010 1.00000
12 -8.3412 1.00000
13 -7.7248 1.00000
14 -7.6040 1.00000
15 -7.5114 1.00000
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24 -6.9940 1.00000
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26 -6.8591 1.00000
27 -6.8351 1.00000
28 -6.8299 1.00000
29 -6.7865 1.00000
30 -6.7704 1.00000
31 -6.7567 1.00000
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35 -6.5539 1.00000
36 -6.5477 1.00000
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38 -6.4451 1.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.66234
E6 (eV) : -19.9004
E8 (eV) : -17.7619
% 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 385569.94989384801.84890************ -217.17933 305.17001 158.90225
Hartree395713.21392395110.20551************ -90.82602 206.58113 184.90053
E(xc) -2991.10491 -2991.80137 -3010.63638 -0.51674 0.37063 -0.18566
Local ************************799277.14477 280.97980 -504.99530 -353.09427
n-local 310.38521 309.77141 247.27340 -0.41219 0.47193 -0.77887
augment 3336.13198 3337.13422 3449.69614 1.29325 -0.82918 0.53960
Kinetic 9854.57119 9860.56964 10171.71836 27.03731 -7.15610 10.70591
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.63428 -39.56907 -26.57237 0.00119 -0.01833 -0.03470
-------------------------------------------------------------------------------------
Total -65.11098 -64.94292 5.30143 0.37728 -0.40521 0.95480
in kB -33.73120 -33.64413 2.74644 0.19545 -0.20992 0.49464
external pressure = -21.54 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.171E+01 0.134E+01 -.783E+03 -.175E+01 -.130E+01 0.783E+03 0.320E-01 -.363E-01 0.503E+00 -.542E-03 0.674E-03 -.745E-02
0.107E+01 -.133E+02 -.770E+03 -.114E+01 0.133E+02 0.770E+03 0.624E-01 -.226E-01 0.545E+00 -.196E-03 0.338E-03 -.693E-02
-.387E+01 0.419E+01 -.789E+03 0.386E+01 -.420E+01 0.789E+03 0.909E-02 0.853E-02 0.375E+00 0.778E-03 0.212E-03 -.688E-02
-.362E+02 0.217E+02 -.242E+04 0.367E+02 -.218E+02 0.242E+04 -.468E+00 0.927E-01 0.101E+01 -.322E-03 -.164E-03 -.266E-02
0.605E+01 0.773E+02 -.257E+04 -.588E+01 -.777E+02 0.256E+04 -.178E+00 0.355E+00 0.982E+00 0.315E-04 0.759E-03 -.212E-02
0.598E+02 0.236E+02 -.244E+04 -.600E+02 -.238E+02 0.244E+04 0.185E+00 0.161E+00 0.205E+01 -.265E-04 -.695E-04 -.246E-02
-.309E+02 0.535E+02 -.260E+04 0.309E+02 -.536E+02 0.260E+04 -.329E-02 0.337E-01 0.677E+00 0.498E-03 0.677E-04 -.215E-02
0.106E+02 -.823E+02 -.252E+04 -.104E+02 0.827E+02 0.252E+04 -.178E+00 -.426E+00 0.825E+00 -.218E-03 -.686E-04 -.249E-02
0.487E+01 -.212E+02 -.263E+04 -.488E+01 0.212E+02 0.263E+04 0.169E-01 0.554E-02 0.922E+00 0.453E-03 0.408E-03 -.209E-02
0.427E+02 -.474E+02 -.258E+04 -.429E+02 0.476E+02 0.258E+04 0.144E+00 -.251E+00 0.725E+00 0.693E-03 -.364E-03 -.209E-02
0.179E+01 0.113E+02 -.263E+04 -.179E+01 -.114E+02 0.263E+04 -.451E-02 0.279E-01 0.945E+00 0.700E-03 0.491E-03 -.154E-02
0.311E+02 0.398E+02 -.261E+04 -.312E+02 -.402E+02 0.260E+04 0.183E+00 0.352E+00 0.118E+01 -.515E-03 0.544E-03 -.230E-02
0.344E+02 0.734E+01 -.260E+04 -.348E+02 -.733E+01 0.260E+04 0.371E+00 -.115E-01 0.107E+01 0.223E-03 -.741E-03 -.226E-02
-.705E+01 0.169E+02 -.263E+04 0.704E+01 -.169E+02 0.263E+04 0.188E-02 -.469E-03 0.968E+00 -.161E-04 -.805E-04 -.238E-02
-.532E+02 0.103E+02 -.258E+04 0.533E+02 -.103E+02 0.258E+04 -.873E-01 -.492E-02 0.807E+00 0.121E-03 -.784E-03 -.214E-02
-.561E+01 0.167E+01 -.263E+04 0.561E+01 -.173E+01 0.263E+04 -.505E-02 0.561E-01 0.981E+00 -.461E-03 0.429E-03 -.149E-02
-.434E+02 -.570E+02 -.257E+04 0.435E+02 0.570E+02 0.257E+04 -.207E-01 0.193E-01 0.523E+00 -.592E-03 -.248E-03 -.193E-02
-.942E+00 -.317E+02 -.262E+04 0.976E+00 0.317E+02 0.262E+04 -.327E-01 0.186E-01 0.952E+00 -.692E-03 0.428E-03 -.217E-02
-.112E+02 -.212E+02 -.262E+04 0.111E+02 0.212E+02 0.262E+04 0.323E-01 -.335E-03 0.976E+00 0.118E-03 -.604E-03 -.152E-02
-.479E+02 0.887E+02 -.272E+03 0.519E+02 -.958E+02 0.270E+03 -.397E+01 0.698E+01 0.164E+01 0.939E-05 -.731E-04 0.130E-03
-.465E+02 -.674E+02 -.251E+03 0.504E+02 0.734E+02 0.246E+03 -.368E+01 -.579E+01 0.420E+01 -.238E-05 0.141E-05 0.974E-04
-.374E+02 0.157E+01 -.314E+03 0.444E+02 -.134E+01 0.316E+03 -.711E+01 -.241E+00 -.176E+01 -.329E-04 -.231E-04 0.118E-03
0.521E+02 -.797E+02 -.324E+03 -.556E+02 0.870E+02 0.325E+03 0.347E+01 -.733E+01 -.143E+01 -.471E-04 0.698E-05 0.156E-03
0.492E+01 0.300E+02 -.169E+04 -.358E+02 -.249E+02 0.171E+04 0.305E+02 -.514E+01 -.241E+02 -.121E-03 -.173E-03 0.656E-03
0.142E+03 0.603E+02 -.187E+04 -.160E+03 -.973E+02 0.186E+04 0.186E+02 0.370E+02 0.386E+01 -.267E-03 -.135E-03 0.663E-03
-.320E+03 0.330E+02 -.145E+04 0.368E+03 -.354E+02 0.144E+04 -.485E+02 0.273E+01 0.653E+01 0.369E-03 -.193E-03 0.160E-02
0.138E+03 -.238E+03 -.143E+04 -.160E+03 0.278E+03 0.145E+04 0.226E+02 -.398E+02 -.176E+02 -.239E-03 0.303E-03 0.175E-02
0.950E+02 0.170E+03 -.147E+04 -.998E+02 -.179E+03 0.147E+04 0.494E+01 0.863E+01 -.158E+01 -.573E-04 -.266E-03 0.160E-02
-----------------------------------------------------------------------------------------------
-.168E+02 0.283E+01 0.310E+02 -.171E-12 0.341E-12 -.196E-10 0.168E+02 -.283E+01 -.307E+02 -.374E-03 -.552E-03 -.270E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.07976 6.39843 29.04821 -0.005523 0.005323 -0.144461
9.69424 8.79824 29.04762 -0.000609 -0.003528 -0.144454
8.30873 6.39853 29.04797 0.003840 0.005268 -0.145066
6.92246 8.79891 29.04627 -0.001755 0.003259 -0.169584
12.46583 3.99761 29.05004 -0.006775 -0.002473 -0.135259
11.07973 1.59752 29.04752 -0.015600 -0.003777 -0.168752
9.69440 3.99755 29.04697 -0.001652 -0.002470 -0.167985
2.76495 1.59769 29.05042 -0.007177 0.000190 -0.138786
15.23731 8.79933 29.04638 -0.002010 0.016582 -0.162454
13.85136 6.39844 29.04865 -0.003718 0.010825 -0.137230
12.46586 8.79853 29.04694 0.000415 0.003763 -0.164571
5.53647 6.39860 29.04777 0.001269 0.009200 -0.138462
8.30889 1.59690 29.04728 0.012736 -0.004356 -0.168408
6.92266 3.99743 29.04772 0.007195 -0.000252 -0.137030
5.53661 1.59698 29.04963 0.005785 -0.004280 -0.138086
4.15038 3.99752 29.04963 -0.002227 0.001606 -0.153508
12.46585 7.19717 2.27139 -0.003210 -0.018992 0.113902
11.08092 4.79781 2.27151 0.011826 0.005119 0.106918
9.69463 7.19768 2.27277 0.002135 -0.006214 0.147412
13.85359 4.79638 2.27670 0.034415 -0.031670 0.202833
11.07970 9.59801 2.27156 -0.013686 -0.004770 0.110414
4.15096 2.39899 2.27762 -0.017128 0.032550 0.185030
8.30953 9.59874 2.27079 0.014842 0.000855 0.101019
12.47002 2.39910 2.27553 0.063669 0.030460 0.156350
8.30887 4.79764 2.26946 0.006499 0.010766 0.099204
6.92313 7.19834 2.26946 0.010881 -0.000926 0.104780
5.53560 4.79681 2.27287 -0.038746 -0.023299 0.169343
15.23759 7.19619 2.27049 -0.000500 -0.055324 0.129385
9.69544 2.39677 2.27113 0.017568 -0.019777 0.105453
13.85219 9.59901 2.27090 0.012116 0.008351 0.104892
6.92056 2.39789 2.27174 -0.046279 0.015743 0.123643
16.62412 9.59985 2.26957 0.001729 0.010529 0.095642
5.52704 3.19590 4.54112 -0.004026 0.000055 0.018878
4.15304 5.58742 4.54480 0.002059 0.003128 0.027343
2.77900 3.19987 4.55966 0.002823 0.003656 0.033753
12.46630 5.59372 4.52958 0.001243 -0.001299 0.037335
6.92784 0.79407 4.52312 0.000813 0.006019 0.032638
11.08449 7.99347 4.52654 0.005752 0.006531 0.027650
4.15185 0.78858 4.52819 0.000813 0.006545 0.037810
13.85700 7.99542 4.52043 0.001646 0.001607 0.033636
9.69626 5.58997 4.52896 0.001042 -0.005733 0.025132
8.31484 3.18640 4.51491 -0.002547 0.000709 0.033286
6.92768 5.59831 4.51944 -0.003660 -0.003730 0.035812
11.08609 3.19008 4.52290 -0.003065 0.000984 0.037775
8.30888 7.99440 4.52628 -0.005396 0.004168 0.029735
1.38005 0.79568 4.52279 -0.002056 0.002942 0.031061
5.53542 7.99927 4.51626 -0.003230 -0.000930 0.035334
9.69736 0.79273 4.53175 0.000644 0.004017 0.027656
6.94613 3.98489 6.78058 0.005760 0.005134 -0.018310
5.54729 1.56469 6.82046 -0.004057 0.017600 -0.000994
4.14768 3.98313 6.89005 0.012422 -0.008842 -0.078431
8.31532 1.58280 6.83791 -0.001866 0.010585 -0.005671
5.55153 6.40917 6.81093 -0.003899 -0.020796 0.009145
15.24125 8.79046 6.83060 0.001896 0.007113 -0.017985
13.84321 6.40455 6.82326 0.005957 -0.008192 -0.005658
12.47095 8.78648 6.82904 -0.002310 0.001982 -0.018150
2.75950 1.56610 6.82595 0.005364 0.012466 -0.001712
12.44748 3.98919 6.82856 0.010541 -0.000971 -0.009808
11.08212 1.58555 6.83215 -0.008135 -0.001060 -0.012571
9.70196 3.98618 6.83165 -0.016762 0.005211 -0.005231
9.69803 8.78143 6.83066 -0.004697 0.001399 -0.018117
8.31748 6.39054 6.83870 -0.014678 -0.014901 0.012961
6.92630 8.78736 6.82724 0.000094 -0.002048 -0.019658
11.07984 6.38917 6.83297 -0.002986 0.000854 -0.018626
7.31558 3.40573 9.53945 0.063528 -0.070739 -0.072237
7.29072 4.92633 9.22231 0.157410 0.226986 -0.294971
5.20478 4.18066 9.37779 -0.092540 -0.009408 -0.093564
3.84602 4.99847 9.31005 -0.016690 -0.033380 0.029740
6.82794 4.23256 9.74450 -0.390052 -0.084415 -1.025646
4.23349 4.11581 9.13778 -0.177510 -0.000379 0.013058
8.53485 4.44127 11.73901 -0.058470 0.346642 0.257639
6.46187 5.69753 12.42748 0.323804 -0.005395 -0.471798
7.09229 4.47842 11.93798 0.174694 -0.392398 1.719638
-----------------------------------------------------------------------------------
total drift: 0.000886 0.000695 0.000372
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.2477596833 eV
energy without entropy= -455.2497369367 energy(sigma->0) = -455.24841877
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.216 7.203 7.796
2 0.376 0.216 7.203 7.796
3 0.376 0.216 7.203 7.796
4 0.376 0.216 7.204 7.796
5 0.376 0.216 7.203 7.795
6 0.376 0.216 7.205 7.797
7 0.376 0.216 7.204 7.796
8 0.376 0.216 7.203 7.796
9 0.376 0.216 7.205 7.797
10 0.376 0.216 7.204 7.795
11 0.376 0.216 7.204 7.796
12 0.376 0.216 7.204 7.795
13 0.376 0.216 7.205 7.797
14 0.376 0.216 7.204 7.795
15 0.376 0.216 7.204 7.796
16 0.377 0.216 7.204 7.796
17 0.367 0.276 7.198 7.840
18 0.366 0.276 7.199 7.841
19 0.367 0.276 7.198 7.840
20 0.366 0.274 7.198 7.838
21 0.367 0.276 7.198 7.840
22 0.366 0.275 7.198 7.839
23 0.367 0.276 7.199 7.841
24 0.366 0.274 7.202 7.842
25 0.367 0.276 7.198 7.841
26 0.367 0.276 7.198 7.841
27 0.366 0.275 7.198 7.839
28 0.366 0.275 7.201 7.842
29 0.367 0.276 7.196 7.840
30 0.367 0.276 7.197 7.839
31 0.366 0.275 7.202 7.843
32 0.367 0.276 7.197 7.840
33 0.366 0.274 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.193 7.832
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.198 7.839
43 0.366 0.274 7.198 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.838
49 0.378 0.223 7.215 7.816
50 0.375 0.213 7.210 7.798
51 0.354 0.237 7.169 7.760
52 0.376 0.215 7.204 7.795
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 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.795
59 0.376 0.214 7.202 7.792
60 0.376 0.217 7.202 7.794
61 0.376 0.215 7.200 7.792
62 0.377 0.217 7.204 7.798
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.200 7.792
65 1.150 0.616 0.350 2.117
66 1.147 0.631 0.349 2.127
67 1.138 0.709 0.336 2.184
68 1.166 0.621 0.348 2.136
69 0.148 0.643 0.000 0.791
70 0.147 0.639 0.000 0.786
71 0.154 0.624 0.000 0.779
72 0.155 0.622 0.000 0.777
73 0.525 0.690 0.112 1.327
--------------------------------------------------
tot 29.45 21.50 462.35 513.29
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): 6066.797
User time (sec): 4775.172
System time (sec): 1291.624
Elapsed time (sec): 6077.062
Maximum memory used (kb): 214092.
Average memory used (kb): N/A
Minor page faults: 580008
Major page faults: 6
Voluntary context switches: 2924