./iterations/neb1_max1_image05_iter7_OUTCAR.out output for 564: 4940072_SO2_t_3991047
Status:
running
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 21:05:09
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 0.664 0.665 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 19 2.80
18 2.80
2 0.414 0.915 1.000- 3 2.77 1 2.77 15 2.77 11 2.77 4 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.414 0.665 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.78 26 2.79 25 2.79
19 2.80
4 0.164 0.915 1.000- 6 2.77 2 2.77 8 2.77 3 2.77 12 2.77 9 2.77 32 2.79 26 2.79
23 2.80
5 0.914 0.415 0.000- 16 2.77 8 2.77 6 2.77 10 2.77 7 2.77 1 2.77 18 2.79 24 2.80
20 2.80
6 0.914 0.165 1.000- 7 2.77 5 2.77 13 2.77 4 2.77 9 2.77 8 2.77 32 2.79 29 2.79
24 2.82
7 0.664 0.415 1.000- 6 2.77 5 2.77 1 2.77 13 2.77 14 2.77 3 2.77 25 2.79 29 2.80
18 2.80
8 0.164 0.165 0.000- 16 2.77 15 2.77 5 2.77 6 2.77 4 2.77 2 2.77 23 2.79 24 2.79
22 2.81
9 0.914 0.915 1.000- 13 2.77 11 2.77 6 2.77 12 2.77 4 2.77 10 2.77 30 2.80 28 2.80
32 2.80
10 0.914 0.665 1.000- 11 2.77 1 2.77 5 2.77 12 2.77 16 2.77 9 2.77 28 2.79 17 2.79
20 2.81
11 0.664 0.915 1.000- 9 2.77 10 2.77 1 2.77 2 2.77 15 2.77 13 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 10 2.77 4 2.77 9 2.77 3 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.664 0.165 1.000- 9 2.77 6 2.77 11 2.77 14 2.77 7 2.77 15 2.77 30 2.79 29 2.80
31 2.80
14 0.414 0.415 1.000- 15 2.77 13 2.77 7 2.77 16 2.77 12 2.77 3 2.78 25 2.79 31 2.80
27 2.80
15 0.414 0.165 0.000- 8 2.77 2 2.77 11 2.77 14 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.81
16 0.164 0.415 0.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80
22 2.80
17 0.748 0.748 0.079- 40 2.76 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 36 2.78
30 2.78 10 2.79 1 2.80 11 2.80
18 0.748 0.498 0.079- 41 2.76 17 2.77 36 2.77 29 2.77 19 2.77 44 2.77 24 2.77 25 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.498 0.748 0.079- 45 2.76 38 2.77 41 2.77 17 2.77 21 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 34 2.76 36 2.76 22 2.77 27 2.77 28 2.77 18 2.77 17 2.77
35 2.79 16 2.80 5 2.80 10 2.81
21 0.498 0.998 0.079- 23 2.77 38 2.77 37 2.77 19 2.77 30 2.77 31 2.77 17 2.77 39 2.77
22 2.78 15 2.79 2 2.80 11 2.80
22 0.248 0.249 0.080- 33 2.76 24 2.76 39 2.76 31 2.76 20 2.77 27 2.77 23 2.77 21 2.78
35 2.79 16 2.80 8 2.81 15 2.81
23 0.248 0.998 0.079- 45 2.76 21 2.77 24 2.77 46 2.77 32 2.77 26 2.77 19 2.77 22 2.77
39 2.77 8 2.79 2 2.80 4 2.80
24 0.998 0.249 0.079- 44 2.75 46 2.76 20 2.76 22 2.76 23 2.77 18 2.77 32 2.78 29 2.78
8 2.79 5 2.80 35 2.80 6 2.82
25 0.498 0.498 0.079- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 41 2.77
26 2.77 7 2.79 14 2.79 3 2.79
26 0.248 0.748 0.078- 43 2.76 47 2.76 45 2.77 19 2.77 23 2.77 28 2.77 32 2.77 25 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.248 0.498 0.079- 43 2.76 22 2.77 20 2.77 31 2.77 28 2.77 25 2.77 26 2.78 34 2.78
33 2.78 16 2.79 14 2.80 12 2.80
28 0.998 0.748 0.079- 47 2.76 40 2.77 20 2.77 27 2.77 17 2.77 26 2.77 30 2.78 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
29 0.748 0.248 0.079- 42 2.75 32 2.77 48 2.77 44 2.77 18 2.77 25 2.77 30 2.77 31 2.78
24 2.78 6 2.79 7 2.80 13 2.80
30 0.747 0.998 0.079- 40 2.76 37 2.77 21 2.77 29 2.77 31 2.77 48 2.77 32 2.77 17 2.78
28 2.78 13 2.79 11 2.80 9 2.80
31 0.497 0.248 0.079- 42 2.76 22 2.76 27 2.77 37 2.77 21 2.77 25 2.77 30 2.77 29 2.78
33 2.78 15 2.79 14 2.80 13 2.80
32 0.998 0.999 0.079- 47 2.75 29 2.77 23 2.77 48 2.77 26 2.77 30 2.77 24 2.78 46 2.78
28 2.78 6 2.79 4 2.79 9 2.80
33 0.330 0.332 0.157- 49 2.74 35 2.75 22 2.76 34 2.76 39 2.77 37 2.78 27 2.78 43 2.78
31 2.78 42 2.79 50 2.80 51 2.85
34 0.081 0.581 0.157- 35 2.76 33 2.76 20 2.76 53 2.77 40 2.77 36 2.78 27 2.78 43 2.78
47 2.78 28 2.78 55 2.80 51 2.84
35 0.082 0.332 0.158- 33 2.75 34 2.76 36 2.77 39 2.77 44 2.78 46 2.78 22 2.79 58 2.79
57 2.79 20 2.79 51 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 18 2.77 38 2.77 35 2.77 17 2.78 34 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.082 0.157- 42 2.77 31 2.77 30 2.77 21 2.77 40 2.77 38 2.77 39 2.77 48 2.78
33 2.78 50 2.80 52 2.80 56 2.81
38 0.581 0.831 0.157- 17 2.77 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.81 64 2.81
39 0.331 0.081 0.157- 22 2.76 45 2.76 46 2.77 38 2.77 35 2.77 37 2.77 23 2.77 21 2.77
33 2.77 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.76 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.77
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.157- 18 2.76 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.77 38 2.78
45 2.78 62 2.80 60 2.80 64 2.81
42 0.582 0.331 0.156- 29 2.75 31 2.76 49 2.76 48 2.76 37 2.77 25 2.77 41 2.77 44 2.78
43 2.78 33 2.79 60 2.81 52 2.82
43 0.331 0.582 0.156- 26 2.76 27 2.76 25 2.76 45 2.77 41 2.77 49 2.77 34 2.78 47 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.832 0.331 0.157- 24 2.75 46 2.76 48 2.77 36 2.77 29 2.77 18 2.77 41 2.77 42 2.78
35 2.78 60 2.80 58 2.80 59 2.81
45 0.331 0.832 0.156- 19 2.76 23 2.76 39 2.76 43 2.77 46 2.77 26 2.77 47 2.77 38 2.78
41 2.78 63 2.80 62 2.80 61 2.81
46 0.081 0.082 0.157- 24 2.76 44 2.76 39 2.77 47 2.77 45 2.77 48 2.77 23 2.77 32 2.78
35 2.78 63 2.80 57 2.80 59 2.81
47 0.080 0.833 0.156- 32 2.75 48 2.76 28 2.76 26 2.76 40 2.77 46 2.77 45 2.77 53 2.78
43 2.78 34 2.78 54 2.82 63 2.82
48 0.831 0.082 0.157- 47 2.76 42 2.76 44 2.77 29 2.77 40 2.77 46 2.77 32 2.77 30 2.77
37 2.78 54 2.80 59 2.80 52 2.80
49 0.415 0.415 0.233- 65 2.64 66 2.67 33 2.74 42 2.76 43 2.77 52 2.78 60 2.78 62 2.79
50 2.79 53 2.80 51 2.80
50 0.415 0.163 0.236- 56 2.76 61 2.76 52 2.78 57 2.78 49 2.79 39 2.79 37 2.80 33 2.80
51 2.81
51 0.161 0.416 0.238- 67 2.72 68 2.72 58 2.77 55 2.78 57 2.78 35 2.79 49 2.80 53 2.81
50 2.81 34 2.84 33 2.85
52 0.665 0.164 0.236- 54 2.76 56 2.77 59 2.77 50 2.78 49 2.78 60 2.78 48 2.80 37 2.80
42 2.82
53 0.164 0.668 0.234- 63 2.74 54 2.75 34 2.77 62 2.78 47 2.78 43 2.79 49 2.80 55 2.80
51 2.81
54 0.914 0.915 0.236- 53 2.75 52 2.76 59 2.76 55 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.82
55 0.912 0.667 0.235- 56 2.74 64 2.76 54 2.77 51 2.78 36 2.79 40 2.79 58 2.79 53 2.80
34 2.80
56 0.664 0.915 0.236- 55 2.74 50 2.76 52 2.77 61 2.77 64 2.77 54 2.77 38 2.80 37 2.81
40 2.81
57 0.165 0.163 0.236- 63 2.75 61 2.77 59 2.77 50 2.78 51 2.78 35 2.79 58 2.79 46 2.80
39 2.81
58 0.912 0.415 0.236- 60 2.74 64 2.76 59 2.76 51 2.77 35 2.79 55 2.79 57 2.79 44 2.80
36 2.81
59 0.915 0.164 0.236- 54 2.76 58 2.76 57 2.77 60 2.77 63 2.77 52 2.77 48 2.80 46 2.81
44 2.81
60 0.665 0.414 0.236- 58 2.74 59 2.77 64 2.77 52 2.78 62 2.78 49 2.78 41 2.80 44 2.80
42 2.81
61 0.415 0.914 0.236- 62 2.75 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 39 2.80 38 2.81
45 2.81
62 0.415 0.666 0.236- 66 2.74 61 2.75 64 2.76 63 2.77 53 2.78 60 2.78 49 2.79 41 2.80
45 2.80 43 2.82
63 0.165 0.915 0.236- 53 2.74 57 2.75 61 2.77 59 2.77 62 2.77 54 2.77 46 2.80 45 2.80
47 2.82
64 0.664 0.665 0.236- 62 2.76 55 2.76 58 2.76 61 2.77 60 2.77 56 2.77 36 2.80 38 2.81
41 2.81
65 0.514 0.365 0.318- 69 0.98 66 1.55 49 2.64
66 0.422 0.526 0.314- 69 0.99 65 1.55 67 2.40 49 2.67 62 2.74
67 0.251 0.454 0.321- 70 0.99 68 1.57 66 2.40 51 2.72
68 0.091 0.560 0.319- 70 0.98 67 1.57 51 2.72
69 0.419 0.442 0.324- 65 0.98 66 0.99
70 0.159 0.460 0.318- 68 0.98 67 0.99
71 0.564 0.448 0.405-
72 0.305 0.578 0.415-
73 0.435 0.447 0.413-
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
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552
position of ions in fractional coordinates (direct lattice)
0.663976430 0.665109760 0.999915620
0.414199380 0.914892700 0.999806880
0.414181480 0.665167420 0.999862560
0.164028650 0.915192690 0.999654740
0.914190090 0.414965470 0.000237890
0.914083020 0.165171800 0.999895500
0.664277890 0.414913500 0.999782750
0.164131980 0.165211890 0.000318160
0.913864380 0.915216730 0.999653690
0.913944980 0.665014310 0.999983080
0.664101720 0.914965850 0.999767130
0.163967660 0.665130860 0.999812700
0.664309100 0.164824620 0.999846120
0.414184100 0.414842870 0.999801980
0.414097280 0.164864840 0.000168490
0.164023830 0.414860020 0.000237000
0.747662330 0.748015560 0.078821780
0.747821710 0.498217150 0.078868280
0.497769170 0.748131060 0.078920010
0.998075650 0.497993340 0.079394950
0.497597690 0.998076600 0.078869020
0.247612470 0.248683160 0.079642970
0.247830800 0.998419560 0.078765190
0.998448130 0.248837330 0.079395540
0.497799440 0.498045510 0.078518530
0.247595800 0.748427190 0.078499500
0.247603770 0.498109970 0.078826410
0.997631240 0.747984110 0.078575590
0.747909960 0.248276780 0.078806680
0.747457130 0.998426130 0.078762990
0.497094380 0.248363800 0.078831310
0.997523530 0.998878720 0.078556390
0.329980210 0.331871930 0.157156650
0.081174900 0.581417920 0.156941430
0.082131630 0.332296120 0.158397650
0.830992170 0.581184590 0.156819800
0.580998500 0.081623570 0.156625680
0.581370250 0.831299100 0.156625440
0.331127960 0.081007030 0.156938760
0.831125240 0.831934530 0.156258740
0.581633170 0.580750340 0.156558060
0.581850150 0.330617290 0.156034160
0.331257440 0.582210390 0.155867420
0.832177600 0.330869410 0.156605170
0.330732150 0.831931240 0.156355580
0.081128740 0.082106430 0.156679420
0.080275430 0.832795980 0.155821190
0.831294720 0.081722940 0.156639260
0.414614400 0.414515800 0.233391940
0.415319360 0.162659930 0.235844210
0.161434940 0.415698490 0.238088660
0.665067940 0.163840710 0.236003620
0.163769920 0.667846670 0.234341130
0.914261920 0.915200760 0.235703400
0.911955250 0.666901950 0.235377170
0.664458210 0.914553210 0.235837430
0.164728180 0.162980730 0.236454680
0.912470720 0.414764780 0.236343750
0.914610050 0.164313200 0.236043380
0.665440400 0.414330250 0.235574870
0.414791390 0.914153970 0.235958980
0.415197310 0.665531290 0.235552290
0.164683200 0.914845850 0.235607910
0.664195740 0.664692190 0.236004380
0.514296970 0.365090110 0.318134870
0.422076510 0.525922200 0.314159010
0.251212820 0.453801370 0.320965050
0.091219550 0.560298920 0.318559910
0.419280390 0.441832100 0.323775920
0.159151240 0.460118550 0.317920660
0.563619960 0.448275390 0.404502930
0.304676150 0.578183470 0.415237500
0.435386270 0.447097420 0.413273940
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)
0.030065514 -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 13.205631 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
11.086899700 0.000000000 0.000000000 0.090196541 -0.052074996 0.000000000
5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 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)
0.66397643 0.66510976 0.99991562
0.41419938 0.91489270 0.99980688
0.41418148 0.66516742 0.99986256
0.16402865 0.91519269 0.99965474
0.91419009 0.41496547 0.00023789
0.91408302 0.16517180 0.99989550
0.66427789 0.41491350 0.99978275
0.16413198 0.16521189 0.00031816
0.91386438 0.91521673 0.99965369
0.91394498 0.66501431 0.99998308
0.66410172 0.91496585 0.99976713
0.16396766 0.66513086 0.99981270
0.66430910 0.16482462 0.99984612
0.41418410 0.41484287 0.99980198
0.41409728 0.16486484 0.00016849
0.16402383 0.41486002 0.00023700
0.74766233 0.74801556 0.07882178
0.74782171 0.49821715 0.07886828
0.49776917 0.74813106 0.07892001
0.99807565 0.49799334 0.07939495
0.49759769 0.99807660 0.07886902
0.24761247 0.24868316 0.07964297
0.24783080 0.99841956 0.07876519
0.99844813 0.24883733 0.07939554
0.49779944 0.49804551 0.07851853
0.24759580 0.74842719 0.07849950
0.24760377 0.49810997 0.07882641
0.99763124 0.74798411 0.07857559
0.74790996 0.24827678 0.07880668
0.74745713 0.99842613 0.07876299
0.49709438 0.24836380 0.07883131
0.99752353 0.99887872 0.07855639
0.32998021 0.33187193 0.15715665
0.08117490 0.58141792 0.15694143
0.08213163 0.33229612 0.15839765
0.83099217 0.58118459 0.15681980
0.58099850 0.08162357 0.15662568
0.58137025 0.83129910 0.15662544
0.33112796 0.08100703 0.15693876
0.83112524 0.83193453 0.15625874
0.58163317 0.58075034 0.15655806
0.58185015 0.33061729 0.15603416
0.33125744 0.58221039 0.15586742
0.83217760 0.33086941 0.15660517
0.33073215 0.83193124 0.15635558
0.08112874 0.08210643 0.15667942
0.08027543 0.83279598 0.15582119
0.83129472 0.08172294 0.15663926
0.41461440 0.41451580 0.23339194
0.41531936 0.16265993 0.23584421
0.16143494 0.41569849 0.23808866
0.66506794 0.16384071 0.23600362
0.16376992 0.66784667 0.23434113
0.91426192 0.91520076 0.23570340
0.91195525 0.66690195 0.23537717
0.66445821 0.91455321 0.23583743
0.16472818 0.16298073 0.23645468
0.91247072 0.41476478 0.23634375
0.91461005 0.16431320 0.23604338
0.66544040 0.41433025 0.23557487
0.41479139 0.91415397 0.23595898
0.41519731 0.66553129 0.23555229
0.16468320 0.91484585 0.23560791
0.66419574 0.66469219 0.23600438
0.51429697 0.36509011 0.31813487
0.42207651 0.52592220 0.31415901
0.25121282 0.45380137 0.32096505
0.09121955 0.56029892 0.31855991
0.41928039 0.44183210 0.32377592
0.15915124 0.46011855 0.31792066
0.56361996 0.44827539 0.40450293
0.30467615 0.57818347 0.41523750
0.43538627 0.44709742 0.41327394
position of ions in cartesian coordinates (Angst):
11.04844262 6.38607587 29.04995917
9.66384869 8.78437597 29.04680001
8.27931069 6.38662949 29.04841765
6.89189388 8.78725634 29.04237997
12.43587407 3.98430625 0.00691128
11.04996833 1.58590312 29.04937463
9.66483448 3.98380726 29.04609897
2.73555861 1.58628805 0.00924331
15.20538067 8.78748716 29.04234947
13.81928974 6.38515940 29.05191904
12.43489637 8.78507833 29.04564518
5.50501250 6.38627846 29.04696909
8.27882536 1.58256966 29.04794003
6.89167818 3.98312910 29.04665765
5.50497497 1.58295584 0.00489504
4.11827143 3.98329377 0.00688542
12.43584393 7.18209896 2.28996272
11.05286603 4.78365033 2.29131365
9.66594380 7.18320794 2.29281654
13.82616568 4.78150141 2.30661469
11.04960316 9.58306925 2.29133515
4.12381722 2.38774052 2.31382027
8.28236388 9.58636220 2.28831864
12.44911151 2.38922079 2.30663183
8.27994272 4.78200232 2.28115257
6.89393832 7.18605124 2.28059971
5.50640575 4.78262123 2.29009723
15.20704982 7.18179700 2.28281030
9.66831257 2.38383865 2.28952403
13.82170731 9.58642528 2.28825473
6.88802778 2.38467418 2.29023959
16.59667732 9.59077084 2.28225250
5.49817286 3.18648057 4.56577953
4.12303900 5.58250558 4.55952687
2.75265199 3.19055344 4.60183357
12.43489441 5.58026526 4.55599322
6.89394825 0.78371172 4.55035357
11.05385844 7.98174894 4.55034659
4.12024088 0.77779198 4.55944930
13.82638944 7.98785005 4.53969308
9.66786895 5.57609579 4.54838904
8.28367459 3.17443409 4.53316849
6.90007205 5.59011451 4.52832429
11.06042753 3.17685483 4.54975770
8.27856320 7.98781846 4.54250651
1.35461907 0.78834791 4.55191484
5.50656831 7.99612129 4.52698119
9.66950819 0.78466582 4.55074810
6.89463577 3.97998873 6.78059847
5.50630124 1.56178531 6.85184283
4.09421668 3.99134437 6.91704951
8.28178429 1.57312261 6.85647407
5.51787513 6.41235441 6.80817473
15.20969963 8.78733382 6.84775196
13.80769384 6.40328365 6.83827419
12.43656129 8.78111635 6.85164585
2.72980030 1.56486548 6.86957845
12.41569907 3.98237932 6.86635567
11.05105186 1.57765924 6.85762920
9.67448989 3.97820716 6.84401785
9.66631713 8.77728303 6.85517717
8.29259019 6.39012321 6.84336185
6.89722812 8.78392614 6.84497774
11.04855931 6.38206656 6.85649615
7.72581760 3.50542614 9.24258487
7.59494322 5.04966138 9.12707656
5.30079643 4.35719058 9.32480842
4.11733091 5.37973073 9.25493331
7.09779367 4.24226719 9.40647097
4.31513790 4.41784521 9.23636156
8.73379006 4.30413268 11.75178522
6.58304493 5.55144989 12.06365035
7.30554599 4.29282235 12.00660420
--------------------------------------------------------------------------------------------------------
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 4686 (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 : 9000
total energy-change (2. order) : 0.4216332E+04 (-0.2538076E+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 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14402.953475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010703 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151330
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400657.52683391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32217655
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00238047
eigenvalues EBANDS = 2462.22514193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.33178862 eV
energy without entropy = 4216.33416908 energy(sigma->0) = 4216.33258210
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11024
total energy-change (2. order) :-0.4322627E+04 (-0.3927687E+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 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14402.953475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010703 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151330
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400657.52683391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32217655
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00256859
eigenvalues EBANDS = -1860.40206961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -106.29561105 eV
energy without entropy = -106.29304246 energy(sigma->0) = -106.29475485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.3211511E+03 (-0.3002128E+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 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14402.953475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010703 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151330
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400657.52683391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32217655
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01187499
eigenvalues EBANDS = -2181.56765693
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.44675479 eV
energy without entropy = -427.45862978 energy(sigma->0) = -427.45071312
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10896
total energy-change (2. order) :-0.8446096E+01 (-0.8351823E+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 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14402.953475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010703 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151330
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400657.52683391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32217655
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01292705
eigenvalues EBANDS = -2190.01480471
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.89285051 eV
energy without entropy = -435.90577756 energy(sigma->0) = -435.89715953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2740686E+00 (-0.2733975E+00)
number of electron 674.0000008 magnetization 69.8746003
augmentation part 188.3514491 magnetization 53.6297184
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14402.953475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99431E+01 rms(broyden)= 0.99427E+01
rms(prec ) = 0.10019E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151330
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400657.52683391
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.32217655
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01294715
eigenvalues EBANDS = -2190.28889343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.16691913 eV
energy without entropy = -436.17986628 energy(sigma->0) = -436.17123485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4694826E+02 (-0.1096985E+02)
number of electron 674.0000009 magnetization 67.0843371
augmentation part 199.4487864 magnetization 50.8875993
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.832260 electrons x Angstroem
Tr[quadrupol] -14390.208402
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020264 eV
added-field ion interaction 41.998447 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72056E+01 rms(broyden)= 0.72049E+01
rms(prec ) = 0.77174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9104
0.9104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.63039912
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -399798.36696619
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.82666626
PAW double counting = 52068.64312255 -50360.50041848
entropy T*S EENTRO = 0.01881666
eigenvalues EBANDS = -2959.29052474
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.21865731 eV
energy without entropy = -389.23747397 energy(sigma->0) = -389.22492953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11345
total energy-change (2. order) :-0.4066136E+03 (-0.4274639E+02)
number of electron 674.0000008 magnetization 65.5352640
augmentation part 181.3716494 magnetization 47.1622823
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.486182 electrons x Angstroem
Tr[quadrupol] -14391.438805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.230798 eV
added-field ion interaction -462.779789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14844E+02 rms(broyden)= 0.14843E+02
rms(prec ) = 0.19982E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6081
1.0680 0.1483
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 889.64162925
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400667.84282686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.83080992
PAW double counting = 55984.80413764 -54309.65543972
entropy T*S EENTRO = -0.00239449
eigenvalues EBANDS = -1950.42838214
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -795.83221888 eV
energy without entropy = -795.82982439 energy(sigma->0) = -795.83142072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10044
total energy-change (2. order) : 0.2996636E+03 (-0.1149576E+02)
number of electron 674.0000008 magnetization 62.7200607
augmentation part 196.0344525 magnetization 50.3975999
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.552422 electrons x Angstroem
Tr[quadrupol] -14405.903779
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.190596 eV
added-field ion interaction 136.418673 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90789E+01 rms(broyden)= 0.90786E+01
rms(prec ) = 0.10268E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6292
1.4007 0.3303 0.1567
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1489.88029360
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400361.78095042
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.68332416
PAW double counting = 57899.99863250 -56249.12665283
entropy T*S EENTRO = -0.02401108
eigenvalues EBANDS = -2532.61947539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.16859194 eV
energy without entropy = -496.14458086 energy(sigma->0) = -496.16058824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10172
total energy-change (2. order) : 0.8377351E+02 (-0.6679517E+01)
number of electron 674.0000009 magnetization 60.2324636
augmentation part 200.5629909 magnetization 49.0528079
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.090391 electrons x Angstroem
Tr[quadrupol] -14380.636092
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction -5.100810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55559E+01 rms(broyden)= 0.55556E+01
rms(prec ) = 0.73327E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7083
1.7025 0.6300 0.3808 0.1199
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.55116723
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -399734.28921357
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.92889005
PAW double counting = 60629.63536114 -59008.34781686
entropy T*S EENTRO = -0.01326749
eigenvalues EBANDS = -2909.68044773
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.39507971 eV
energy without entropy = -412.38181222 energy(sigma->0) = -412.39065721
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) : 0.1875673E+02 (-0.4150214E+01)
number of electron 674.0000009 magnetization 58.6040434
augmentation part 200.0314194 magnetization 43.6371652
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.279646 electrons x Angstroem
Tr[quadrupol] -14406.772670
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.152035 eV
added-field ion interaction -101.434782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44242E+01 rms(broyden)= 0.44238E+01
rms(prec ) = 0.63091E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6845
1.8391 0.6376 0.4357 0.3867 0.1235
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1252.06539970
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400359.70844997
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.19588574
PAW double counting = 61163.64348420 -59535.72379135
entropy T*S EENTRO = -0.02156407
eigenvalues EBANDS = -2177.90955795
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.63834619 eV
energy without entropy = -393.61678212 energy(sigma->0) = -393.63115816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10277
total energy-change (2. order) : 0.7739770E+01 (-0.2302153E+01)
number of electron 674.0000009 magnetization 56.8682986
augmentation part 199.4633000 magnetization 40.5875189
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.784335 electrons x Angstroem
Tr[quadrupol] -14421.281014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017997 eV
added-field ion interaction -27.879140 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43439E+01 rms(broyden)= 0.43436E+01
rms(prec ) = 0.54596E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6688
2.1190 0.7133 0.4199 0.4199 0.1251 0.2155
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1325.75507873
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400609.70263802
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.72266253
PAW double counting = 61624.17200509 -59997.65350217
entropy T*S EENTRO = -0.01256568
eigenvalues EBANDS = -1993.99986393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.89857593 eV
energy without entropy = -385.88601025 energy(sigma->0) = -385.89438737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10000
total energy-change (2. order) : 0.9760310E+01 (-0.7816640E+00)
number of electron 674.0000009 magnetization 55.8306129
augmentation part 200.5144282 magnetization 39.6994046
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.063518 electrons x Angstroem
Tr[quadrupol] -14412.451341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000118 eV
added-field ion interaction 2.447272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28465E+01 rms(broyden)= 0.28455E+01
rms(prec ) = 0.36099E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6383
2.0665 0.5904 0.5904 0.4226 0.4226 0.1244 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.09937069
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400400.97389523
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.68934852
PAW double counting = 62353.83798707 -60736.36973020
entropy T*S EENTRO = 0.01139654
eigenvalues EBANDS = -2212.25299111
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.13826621 eV
energy without entropy = -376.14966275 energy(sigma->0) = -376.14206505
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10155
total energy-change (2. order) : 0.6109766E+00 (-0.3240769E+00)
number of electron 674.0000009 magnetization 55.1979318
augmentation part 200.8777905 magnetization 39.2283371
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.353061 electrons x Angstroem
Tr[quadrupol] -14406.540778
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003647 eV
added-field ion interaction 10.442721 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23368E+01 rms(broyden)= 0.23367E+01
rms(prec ) = 0.29912E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
2.0781 0.5267 0.5267 0.5507 0.3830 0.3830 0.1246 0.2278
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.09129045
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400273.89918550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.55802272
PAW double counting = 62192.31199623 -60573.87244538
entropy T*S EENTRO = -0.00216414
eigenvalues EBANDS = -2346.53505151
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.52728962 eV
energy without entropy = -375.52512549 energy(sigma->0) = -375.52656824
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10129
total energy-change (2. order) : 0.1138183E+01 (-0.1282971E+00)
number of electron 674.0000009 magnetization 53.7806885
augmentation part 200.9408223 magnetization 38.0104142
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.402992 electrons x Angstroem
Tr[quadrupol] -14403.188544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004751 eV
added-field ion interaction 11.919549 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15266E+01 rms(broyden)= 0.15265E+01
rms(prec ) = 0.18123E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6254
2.1180 0.7603 0.7603 0.5861 0.4208 0.4208 0.1245 0.2463 0.1915
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.56701401
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400207.86531751
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.96935038
PAW double counting = 62193.79203576 -60575.42050168
entropy T*S EENTRO = -0.01372114
eigenvalues EBANDS = -2411.23821430
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.38910695 eV
energy without entropy = -374.37538582 energy(sigma->0) = -374.38453324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10437
total energy-change (2. order) :-0.3355337E+01 (-0.1204725E+00)
number of electron 674.0000009 magnetization 51.7547005
augmentation part 201.0900495 magnetization 35.9926261
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.530030 electrons x Angstroem
Tr[quadrupol] -14397.366565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008219 eV
added-field ion interaction 15.677059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12188E+01 rms(broyden)= 0.12187E+01
rms(prec ) = 0.13311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6323
2.0848 0.9313 0.9313 0.5415 0.5415 0.3642 0.3642 0.1245 0.2349 0.2047
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.32105710
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400095.35184383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.67553685
PAW double counting = 62273.19996716 -60655.70952174
entropy T*S EENTRO = -0.00889289
eigenvalues EBANDS = -2526.69099425
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.74444408 eV
energy without entropy = -377.73555119 energy(sigma->0) = -377.74147979
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10510
total energy-change (2. order) :-0.5437710E+01 (-0.1205112E+00)
number of electron 674.0000009 magnetization 48.8289232
augmentation part 201.0005138 magnetization 33.5081037
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.742080 electrons x Angstroem
Tr[quadrupol] -14395.819128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016111 eV
added-field ion interaction 44.089984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12765E+01 rms(broyden)= 0.12764E+01
rms(prec ) = 0.15060E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6570
1.8403 1.1849 1.1849 0.6792 0.6792 0.3856 0.3856 0.1245 0.3238 0.2502
0.1884
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1397.72608984
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400061.89577942
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.38197996
PAW double counting = 62244.62839423 -60625.77708671
entropy T*S EENTRO = -0.01148320
eigenvalues EBANDS = -2592.05451626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.18215404 eV
energy without entropy = -383.17067084 energy(sigma->0) = -383.17832630
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11317
total energy-change (2. order) :-0.5591759E+01 (-0.2072749E+00)
number of electron 674.0000009 magnetization 46.7055473
augmentation part 200.5536517 magnetization 31.9834292
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.830639 electrons x Angstroem
Tr[quadrupol] -14396.856328
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020185 eV
added-field ion interaction 59.264880 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92810E+00 rms(broyden)= 0.92807E+00
rms(prec ) = 0.99904E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6700
1.8283 1.8283 0.9108 0.6891 0.6891 0.5668 0.3696 0.3696 0.1245 0.2524
0.2255 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1412.89691128
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400091.74080657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.86054132
PAW double counting = 62126.28760065 -60504.22785715
entropy T*S EENTRO = -0.00380075
eigenvalues EBANDS = -2582.66674933
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.77391304 eV
energy without entropy = -388.77011229 energy(sigma->0) = -388.77264612
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10472
total energy-change (2. order) :-0.3135520E+01 (-0.7411125E-01)
number of electron 674.0000009 magnetization 44.6391070
augmentation part 200.4432367 magnetization 30.2897048
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.913829 electrons x Angstroem
Tr[quadrupol] -14396.884060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024431 eV
added-field ion interaction 70.653479 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62926E+00 rms(broyden)= 0.62924E+00
rms(prec ) = 0.64894E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6714
1.9208 1.9208 0.8787 0.6632 0.6632 0.7222 0.3937 0.3937 0.3771 0.1245
0.2472 0.2371 0.1856
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.28126491
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400090.92096712
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.59343946
PAW double counting = 62107.12006401 -60484.33483598
entropy T*S EENTRO = -0.01065546
eigenvalues EBANDS = -2596.45799045
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.90943311 eV
energy without entropy = -391.89877765 energy(sigma->0) = -391.90588129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10587
total energy-change (2. order) :-0.2732824E+01 (-0.4734849E-01)
number of electron 674.0000009 magnetization 41.5281944
augmentation part 200.4740975 magnetization 27.8360858
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.974043 electrons x Angstroem
Tr[quadrupol] -14395.794101
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027756 eV
added-field ion interaction 75.308926 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65556E+00 rms(broyden)= 0.65555E+00
rms(prec ) = 0.72422E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7104
2.1112 2.1112 0.8990 0.8990 0.7093 0.7093 0.6319 0.3889 0.3889 0.1245
0.3094 0.2482 0.2296 0.1858
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1428.93338601
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400067.30419892
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.61176659
PAW double counting = 62127.40109734 -60505.07740140
entropy T*S EENTRO = -0.01323987
eigenvalues EBANDS = -2625.01391464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.64225737 eV
energy without entropy = -394.62901750 energy(sigma->0) = -394.63784408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11586
total energy-change (2. order) :-0.3259546E+01 (-0.9931992E-01)
number of electron 674.0000009 magnetization 38.2974801
augmentation part 200.4978232 magnetization 25.7073872
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.007399 electrons x Angstroem
Tr[quadrupol] -14394.740481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029690 eV
added-field ion interaction 71.876491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76018E+00 rms(broyden)= 0.76017E+00
rms(prec ) = 0.88684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7294
2.3070 2.3070 1.0679 1.0679 0.6924 0.6924 0.6179 0.3828 0.3828 0.1245
0.3499 0.2962 0.2419 0.2245 0.1855
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.49901768
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400051.47306333
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.49122642
PAW double counting = 62110.10984907 -60488.03982122
entropy T*S EENTRO = -0.01386818
eigenvalues EBANDS = -2638.29539158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.90180363 eV
energy without entropy = -397.88793544 energy(sigma->0) = -397.89718090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11861
total energy-change (2. order) :-0.2736259E+01 (-0.9777605E-01)
number of electron 674.0000009 magnetization 34.7830785
augmentation part 200.4369710 magnetization 23.3554951
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.987422 electrons x Angstroem
Tr[quadrupol] -14394.554363
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028524 eV
added-field ion interaction 61.612806 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.74347E+00 rms(broyden)= 0.74346E+00
rms(prec ) = 0.87734E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7615
2.6161 2.5020 1.2317 1.2317 0.6661 0.6661 0.5900 0.5900 0.3823 0.3823
0.3340 0.1245 0.2414 0.2337 0.1857 0.2065
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.23649832
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400057.14672549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.68992232
PAW double counting = 62063.99659055 -60441.79369371
entropy T*S EENTRO = -0.01516559
eigenvalues EBANDS = -2623.42573613
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.63806221 eV
energy without entropy = -400.62289663 energy(sigma->0) = -400.63300702
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12058
total energy-change (2. order) :-0.2967899E+01 (-0.1009437E+00)
number of electron 674.0000009 magnetization 28.9386405
augmentation part 200.2997311 magnetization 18.8546290
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.868831 electrons x Angstroem
Tr[quadrupol] -14395.649634
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022084 eV
added-field ion interaction 51.620770 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66415E+00 rms(broyden)= 0.66414E+00
rms(prec ) = 0.78516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8422
3.9975 2.4222 1.3839 1.3839 0.6734 0.6734 0.6625 0.6625 0.3845 0.3845
0.4156 0.1245 0.2903 0.2487 0.2283 0.1859 0.1952
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.25090212
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400084.18575889
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.53686121
PAW double counting = 61980.70735255 -60357.98021326
entropy T*S EENTRO = -0.01833287
eigenvalues EBANDS = -2587.73701966
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.60596129 eV
energy without entropy = -403.58762842 energy(sigma->0) = -403.59985033
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12957
total energy-change (2. order) :-0.4339025E+01 (-0.1980091E+00)
number of electron 674.0000009 magnetization 26.2556604
augmentation part 200.0676941 magnetization 18.6623655
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.575265 electrons x Angstroem
Tr[quadrupol] -14398.133143
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009682 eV
added-field ion interaction 30.746068 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67256E+00 rms(broyden)= 0.67255E+00
rms(prec ) = 0.81194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8410
4.4209 2.4903 1.4177 1.4177 0.6780 0.6780 0.6487 0.6487 0.4720 0.3838
0.3838 0.1245 0.2828 0.2628 0.2234 0.2234 0.1855 0.1956
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.38860271
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400137.68032683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.29342638
PAW double counting = 61833.67066544 -60210.11536479
entropy T*S EENTRO = -0.02492210
eigenvalues EBANDS = -2515.29731450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.94498619 eV
energy without entropy = -407.92006408 energy(sigma->0) = -407.93667882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11493
total energy-change (2. order) :-0.1507273E+01 (-0.4129068E-01)
number of electron 674.0000009 magnetization 25.5310530
augmentation part 199.9783295 magnetization 19.1913643
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.467903 electrons x Angstroem
Tr[quadrupol] -14400.366777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006405 eV
added-field ion interaction 40.364462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60595E+00 rms(broyden)= 0.60595E+00
rms(prec ) = 0.71561E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8015
4.3957 2.4766 1.4130 1.4130 0.6777 0.6777 0.6534 0.6534 0.4781 0.3840
0.3840 0.1245 0.2875 0.2664 0.2308 0.2308 0.1857 0.1947 0.1007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.01027313
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400166.86790586
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.06070394
PAW double counting = 61767.98415996 -60144.14405526
entropy T*S EENTRO = -0.02345499
eigenvalues EBANDS = -2496.29222784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.45225940 eV
energy without entropy = -409.42880441 energy(sigma->0) = -409.44444107
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10492
total energy-change (2. order) :-0.4673839E+00 (-0.4740808E-02)
number of electron 674.0000009 magnetization 25.3456157
augmentation part 199.9665458 magnetization 19.3473611
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.458630 electrons x Angstroem
Tr[quadrupol] -14401.278031
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006154 eV
added-field ion interaction 47.774851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57227E+00 rms(broyden)= 0.57227E+00
rms(prec ) = 0.66350E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7930
4.3880 2.4643 1.4070 1.4070 0.5152 0.6790 0.6790 0.6550 0.6550 0.5108
0.3840 0.3840 0.1245 0.2861 0.2861 0.2332 0.2332 0.2010 0.1840 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.42091432
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400174.74196204
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.62710498
PAW double counting = 61752.24007496 -60128.36861199
entropy T*S EENTRO = -0.02454054
eigenvalues EBANDS = -2495.89287048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.91964327 eV
energy without entropy = -409.89510274 energy(sigma->0) = -409.91146309
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10875
total energy-change (2. order) :-0.1935698E+00 (-0.1273081E-02)
number of electron 674.0000009 magnetization 25.5573264
augmentation part 199.9625139 magnetization 19.6599338
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.465034 electrons x Angstroem
Tr[quadrupol] -14401.535811
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006327 eV
added-field ion interaction 52.604434 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56616E+00 rms(broyden)= 0.56615E+00
rms(prec ) = 0.65240E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7900
4.3705 2.4521 1.4018 1.4018 1.0084 0.6813 0.6813 0.6466 0.6466 0.5456
0.3838 0.3838 0.1245 0.2671 0.2671 0.2659 0.2659 0.2243 0.1853 0.1932
0.1932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1406.25032352
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400176.42351284
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.43845155
PAW double counting = 61748.81811315 -60124.94779196
entropy T*S EENTRO = -0.02459322
eigenvalues EBANDS = -2499.04445075
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.11321304 eV
energy without entropy = -410.08861982 energy(sigma->0) = -410.10501530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10223
total energy-change (2. order) : 0.5170299E-01 (-0.2317621E-03)
number of electron 674.0000009 magnetization 28.8393576
augmentation part 199.9631759 magnetization 22.8194673
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.484757 electrons x Angstroem
Tr[quadrupol] -14401.617311
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006875 eV
added-field ion interaction 56.281749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54884E+00 rms(broyden)= 0.54884E+00
rms(prec ) = 0.62570E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8737
4.3946 3.0010 2.3406 1.3375 1.3375 0.6851 0.6851 0.6526 0.6526 0.6481
0.6481 0.3823 0.3823 0.3704 0.1245 0.2986 0.2550 0.2439 0.2299 0.1857
0.1948 0.1722
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.92709098
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400175.39713968
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46951810
PAW double counting = 61752.68207398 -60128.81074960
entropy T*S EENTRO = -0.02553479
eigenvalues EBANDS = -2503.72701656
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06151005 eV
energy without entropy = -410.03597526 energy(sigma->0) = -410.05299845
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15722
total energy-change (2. order) : 0.1005027E+01 (-0.2229406E-01)
number of electron 674.0000009 magnetization 31.7928918
augmentation part 200.0230459 magnetization 23.8542578
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.568397 electrons x Angstroem
Tr[quadrupol] -14399.343567
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009452 eV
added-field ion interaction 45.642006 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54850E+00 rms(broyden)= 0.54849E+00
rms(prec ) = 0.63553E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9849
5.1092 4.9480 2.3483 1.3411 1.3411 0.8082 0.8082 0.6826 0.6826 0.6333
0.6333 0.5062 0.3823 0.3823 0.1245 0.3226 0.3226 0.2495 0.2495 0.2287
0.1858 0.1940 0.1687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1399.28477057
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400152.21223445
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.48384698
PAW double counting = 61802.73071344 -60179.00767444
entropy T*S EENTRO = -0.02001825
eigenvalues EBANDS = -2516.13613490
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.05648354 eV
energy without entropy = -409.03646529 energy(sigma->0) = -409.04981079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15985
total energy-change (2. order) : 0.3021768E+00 (-0.1449805E-01)
number of electron 674.0000009 magnetization 35.7439595
augmentation part 200.0451934 magnetization 26.3982149
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.623040 electrons x Angstroem
Tr[quadrupol] -14397.768504
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011356 eV
added-field ion interaction 38.876258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57512E+00 rms(broyden)= 0.57511E+00
rms(prec ) = 0.64384E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0391
6.9062 4.9908 2.3832 1.3517 1.3517 0.8823 0.8823 0.6783 0.6783 0.6378
0.6378 0.5081 0.3823 0.3823 0.1245 0.3256 0.3256 0.2639 0.2496 0.2283
0.2209 0.1858 0.1939 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.51711810
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400137.81465714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.10911185
PAW double counting = 61819.35188576 -60195.67714449
entropy T*S EENTRO = -0.00820842
eigenvalues EBANDS = -2524.05265989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.75430672 eV
energy without entropy = -408.74609831 energy(sigma->0) = -408.75157058
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15758
total energy-change (2. order) : 0.7097000E+00 (-0.1358744E-01)
number of electron 674.0000009 magnetization 27.5358065
augmentation part 200.0285984 magnetization 17.2158850
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.747113 electrons x Angstroem
Tr[quadrupol] -14396.260390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016330 eV
added-field ion interaction 39.930743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65412E+00 rms(broyden)= 0.65411E+00
rms(prec ) = 0.67516E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9179
6.3745 2.1043 2.2985 1.4240 1.3832 1.3832 0.8621 0.8621 0.6805 0.6805
0.6333 0.5960 0.5960 0.3820 0.3820 0.1245 0.3283 0.3283 0.2662 0.2464
0.2287 0.2365 0.1858 0.1939 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.56663029
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400119.72527206
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.11580595
PAW double counting = 61853.68326349 -60230.07238884
entropy T*S EENTRO = -0.00889795
eigenvalues EBANDS = -2543.42399508
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.04460668 eV
energy without entropy = -408.03570874 energy(sigma->0) = -408.04164070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17064
total energy-change (2. order) :-0.2874248E+01 (-0.6613468E-01)
number of electron 674.0000009 magnetization 19.3589141
augmentation part 199.9951398 magnetization 11.4709555
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.461489 electrons x Angstroem
Tr[quadrupol] -14400.799462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006231 eV
added-field ion interaction 39.811149 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55442E+00 rms(broyden)= 0.55441E+00
rms(prec ) = 0.60084E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0316
9.1154 2.0106 2.0106 2.2337 1.4607 1.4607 0.9611 0.9611 0.6786 0.6786
0.6027 0.6027 0.6215 0.3824 0.3824 0.4081 0.1245 0.3441 0.3082 0.2475
0.2475 0.2286 0.1858 0.1937 0.2037 0.1680
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.45713452
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400178.05505682
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.09320592
PAW double counting = 61764.23320083 -60140.52196758
entropy T*S EENTRO = -0.01624405
eigenvalues EBANDS = -2484.92937467
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.91885433 eV
energy without entropy = -410.90261028 energy(sigma->0) = -410.91343965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17457
total energy-change (2. order) :-0.1882618E+01 (-0.1048036E+00)
number of electron 674.0000009 magnetization 11.5589970
augmentation part 199.8947273 magnetization 7.5012959
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.078497 electrons x Angstroem
Tr[quadrupol] -14405.547291
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction 7.708470 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60613E+00 rms(broyden)= 0.60610E+00
rms(prec ) = 0.61648E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1361
11.8862 2.2398 2.2398 2.1816 1.5492 1.5492 1.0517 1.0517 0.6792 0.6792
0.6147 0.6147 0.5318 0.5318 0.3825 0.3825 0.1245 0.3451 0.3098 0.2749
0.2459 0.2459 0.2290 0.1680 0.1939 0.1857 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.36050619
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400259.48962273
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.40520200
PAW double counting = 61683.52445897 -60059.91092938
entropy T*S EENTRO = -0.02186754
eigenvalues EBANDS = -2371.48946702
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.80147199 eV
energy without entropy = -412.77960446 energy(sigma->0) = -412.79418281
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17007
total energy-change (2. order) :-0.2116549E+01 (-0.4952009E-01)
number of electron 674.0000009 magnetization 6.6718800
augmentation part 199.8214214 magnetization 4.9220632
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.355753 electrons x Angstroem
Tr[quadrupol] -14410.338228
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003703 eV
added-field ion interaction -34.935407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52499E+00 rms(broyden)= 0.52496E+00
rms(prec ) = 0.57108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1641
13.4273 2.2644 2.2644 2.1582 1.5910 1.5910 1.0430 1.0430 0.6795 0.6795
0.6184 0.6184 0.4941 0.4941 0.3823 0.3823 0.1245 0.3320 0.3320 0.3308
0.2865 0.2472 0.2472 0.2285 0.1679 0.1943 0.1859 0.1875
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.71310732
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400344.22933604
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.50099191
PAW double counting = 61630.12584100 -60006.61237434
entropy T*S EENTRO = 0.01306473
eigenvalues EBANDS = -2244.24956278
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91802070 eV
energy without entropy = -414.93108543 energy(sigma->0) = -414.92237561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15744
total energy-change (2. order) :-0.7626928E+00 (-0.1482306E-01)
number of electron 674.0000009 magnetization 5.8307699
augmentation part 199.7769072 magnetization 4.7781941
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.611330 electrons x Angstroem
Tr[quadrupol] -14412.868197
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010934 eV
added-field ion interaction -58.209428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41519E+00 rms(broyden)= 0.41514E+00
rms(prec ) = 0.48279E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1501
13.8208 2.2757 2.2757 2.1603 1.5962 1.5962 1.0127 1.0127 0.6796 0.6796
0.6286 0.6286 0.5572 0.3848 0.3848 0.3842 0.3842 0.4265 0.1245 0.3373
0.3040 0.2509 0.2509 0.2294 0.2375 0.1938 0.1858 0.1680 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.43185477
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400383.45594176
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.79597689
PAW double counting = 61599.62665655 -59976.20916131
entropy T*S EENTRO = 0.01169675
eigenvalues EBANDS = -2181.70204289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.68071347 eV
energy without entropy = -415.69241023 energy(sigma->0) = -415.68461239
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11963
total energy-change (2. order) :-0.1296771E+00 (-0.1361159E-02)
number of electron 674.0000009 magnetization 5.9919575
augmentation part 199.8198766 magnetization 5.0811271
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.633407 electrons x Angstroem
Tr[quadrupol] -14413.071371
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011737 eV
added-field ion interaction -60.311573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39091E+00 rms(broyden)= 0.39091E+00
rms(prec ) = 0.46387E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1724
14.4010 2.3811 2.3811 2.0464 1.6428 1.6428 0.9671 0.9671 0.7501 0.7501
0.6722 0.6722 0.6369 0.6369 0.5395 0.5395 0.3825 0.3825 0.1245 0.3387
0.3238 0.3021 0.2463 0.2463 0.2286 0.2365 0.1680 0.1940 0.1858 0.1841
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.32890652
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400380.38116454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.62791187
PAW double counting = 61595.50073705 -59972.16265619
entropy T*S EENTRO = 0.00847245
eigenvalues EBANDS = -2182.55284523
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81039057 eV
energy without entropy = -415.81886302 energy(sigma->0) = -415.81321472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12649
total energy-change (2. order) :-0.1524808E+00 (-0.2174932E-02)
number of electron 674.0000009 magnetization 5.5590601
augmentation part 199.8805524 magnetization 4.6897823
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.597114 electrons x Angstroem
Tr[quadrupol] -14412.734200
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010431 eV
added-field ion interaction -56.855791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38581E+00 rms(broyden)= 0.38580E+00
rms(prec ) = 0.46225E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2152
15.9324 2.4086 2.4086 1.8521 1.8521 1.6693 1.1057 1.1057 0.9246 0.9246
0.6783 0.6783 0.6168 0.6168 0.5431 0.5431 0.3823 0.3823 0.3515 0.3515
0.1245 0.3096 0.2640 0.2453 0.2453 0.2288 0.1680 0.1971 0.1937 0.1858
0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.78599487
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400364.17392890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.38886784
PAW double counting = 61627.87324896 -60004.89532289
entropy T*S EENTRO = 0.00904720
eigenvalues EBANDS = -2201.77102598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.96287138 eV
energy without entropy = -415.97191858 energy(sigma->0) = -415.96588711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13639
total energy-change (2. order) :-0.2300567E+00 (-0.3403567E-02)
number of electron 674.0000009 magnetization 3.4309642
augmentation part 199.9346655 magnetization 2.6489828
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.590655 electrons x Angstroem
Tr[quadrupol] -14412.698577
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010206 eV
added-field ion interaction -54.478477 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31753E+00 rms(broyden)= 0.31753E+00
rms(prec ) = 0.38673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2886
18.6225 2.1283 2.1283 2.2171 2.2171 1.3895 1.3895 1.3674 0.9206 0.9206
0.6789 0.6789 0.6135 0.6135 0.5401 0.5401 0.5413 0.3822 0.3822 0.1245
0.3485 0.3175 0.2999 0.2480 0.2480 0.2288 0.2399 0.1940 0.1857 0.1850
0.1680 0.1746
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.16353321
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400347.89678056
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.97834718
PAW double counting = 61682.86302913 -60060.52952420
entropy T*S EENTRO = 0.00771417
eigenvalues EBANDS = -2219.59949450
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.19292806 eV
energy without entropy = -416.20064223 energy(sigma->0) = -416.19549945
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13668
total energy-change (2. order) :-0.2847706E+00 (-0.3794217E-02)
number of electron 674.0000009 magnetization 1.2888335
augmentation part 199.9989467 magnetization 0.8836901
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.648395 electrons x Angstroem
Tr[quadrupol] -14413.212203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012300 eV
added-field ion interaction -57.869536 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24733E+00 rms(broyden)= 0.24733E+00
rms(prec ) = 0.31010E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3461
20.8999 2.4573 2.4573 1.9313 1.9313 1.5079 1.5079 1.4452 0.9060 0.9060
0.6803 0.6803 0.6522 0.6522 0.6283 0.5637 0.5637 0.3823 0.3823 0.3637
0.1245 0.3246 0.3127 0.2951 0.2473 0.2473 0.2288 0.2357 0.1940 0.1857
0.1848 0.1680 0.1728
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.77038067
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400338.69953398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.47751274
PAW double counting = 61702.72327520 -60080.87542969
entropy T*S EENTRO = 0.00377864
eigenvalues EBANDS = -2224.69792975
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.47769864 eV
energy without entropy = -416.48147729 energy(sigma->0) = -416.47895819
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12799
total energy-change (2. order) :-0.1679894E+00 (-0.2254637E-02)
number of electron 674.0000009 magnetization 1.1384426
augmentation part 200.0457279 magnetization 1.1691580
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.697660 electrons x Angstroem
Tr[quadrupol] -14413.642573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014240 eV
added-field ion interaction -58.103326 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22488E+00 rms(broyden)= 0.22488E+00
rms(prec ) = 0.28617E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3300
21.2218 2.4736 2.4736 1.9244 1.9244 1.5251 1.5251 1.5281 0.9133 0.9133
0.6811 0.6811 0.6738 0.6738 0.6143 0.5562 0.5562 0.3824 0.3824 0.1245
0.3650 0.3273 0.3273 0.3069 0.2817 0.2465 0.2465 0.2289 0.2359 0.1940
0.1858 0.1845 0.1680 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.53465101
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400327.77343381
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.14351718
PAW double counting = 61684.86328622 -60063.09258822
entropy T*S EENTRO = 0.00294236
eigenvalues EBANDS = -2235.14431028
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64568803 eV
energy without entropy = -416.64863039 energy(sigma->0) = -416.64666882
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.7969289E-01 (-0.3844934E-03)
number of electron 674.0000009 magnetization 1.2802563
augmentation part 200.0634156 magnetization 1.3456766
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.668446 electrons x Angstroem
Tr[quadrupol] -14413.252264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013072 eV
added-field ion interaction -53.675890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20550E+00 rms(broyden)= 0.20550E+00
rms(prec ) = 0.26250E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
21.3467 2.5080 2.5080 1.9253 1.9253 1.5377 1.5377 1.5401 0.9197 0.9197
0.6823 0.6823 0.7314 0.7314 0.5460 0.5460 0.5691 0.4669 0.4669 0.3821
0.3821 0.3526 0.1245 0.3074 0.2962 0.2622 0.2462 0.2462 0.2288 0.2345
0.1940 0.1857 0.1847 0.1680 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.96325437
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400313.59047059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.99214552
PAW double counting = 61684.66250435 -60062.90966484
entropy T*S EENTRO = 0.00255946
eigenvalues EBANDS = -2253.66595672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72538092 eV
energy without entropy = -416.72794039 energy(sigma->0) = -416.72623408
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10577
total energy-change (2. order) :-0.6484512E-01 (-0.2947499E-03)
number of electron 674.0000009 magnetization 1.5455916
augmentation part 200.0773543 magnetization 1.5763690
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.625655 electrons x Angstroem
Tr[quadrupol] -14412.700768
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011452 eV
added-field ion interaction -48.373065 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18384E+00 rms(broyden)= 0.18384E+00
rms(prec ) = 0.23344E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3182
21.5732 2.6219 2.6219 1.9324 1.9324 1.5243 1.5243 1.5234 1.0129 1.0129
0.9001 0.9001 0.6797 0.6797 0.6077 0.6077 0.5358 0.5358 0.5371 0.3822
0.3822 0.1245 0.3486 0.3103 0.3103 0.2836 0.2467 0.2467 0.2288 0.2372
0.1940 0.1680 0.1858 0.1875 0.1833 0.1723
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.26769935
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400297.97912203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.86438890
PAW double counting = 61688.62875068 -60066.90648099
entropy T*S EENTRO = 0.00293936
eigenvalues EBANDS = -2274.48864882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.79022604 eV
energy without entropy = -416.79316541 energy(sigma->0) = -416.79120583
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11789
total energy-change (2. order) :-0.9394314E-01 (-0.6673869E-03)
number of electron 674.0000009 magnetization 1.6426453
augmentation part 200.0992611 magnetization 1.6016579
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.544406 electrons x Angstroem
Tr[quadrupol] -14412.043586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008671 eV
added-field ion interaction -30.721027 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14819E+00 rms(broyden)= 0.14819E+00
rms(prec ) = 0.18565E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3093
21.8174 2.7101 2.7101 1.9443 1.9443 1.5175 1.3232 1.3232 1.3080 1.3080
0.9192 0.9192 0.6795 0.6795 0.6100 0.6100 0.5491 0.5491 0.5465 0.3823
0.3823 0.1245 0.3558 0.3162 0.3162 0.3020 0.2672 0.2459 0.2459 0.2289
0.2339 0.1940 0.1857 0.1846 0.1680 0.1727 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.92251922
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400270.19409566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.66336852
PAW double counting = 61694.11452275 -60072.43538457
entropy T*S EENTRO = 0.00240470
eigenvalues EBANDS = -2319.77775165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88416918 eV
energy without entropy = -416.88657388 energy(sigma->0) = -416.88497075
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11658
total energy-change (2. order) :-0.1141630E+00 (-0.5975132E-03)
number of electron 674.0000009 magnetization 1.6333566
augmentation part 200.1210897 magnetization 1.5394245
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.453756 electrons x Angstroem
Tr[quadrupol] -14411.032221
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006024 eV
added-field ion interaction -21.544115 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12292E+00 rms(broyden)= 0.12291E+00
rms(prec ) = 0.15557E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3084
21.9648 2.7292 2.7292 1.9551 1.9551 1.7292 1.4359 1.4359 1.3444 1.3444
0.9005 0.9005 0.6799 0.6799 0.6234 0.6234 0.5886 0.5886 0.5164 0.5164
0.3823 0.3823 0.3548 0.3548 0.1245 0.3094 0.2942 0.2496 0.2463 0.2463
0.2288 0.2343 0.1940 0.1857 0.1847 0.1680 0.1727 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1332.10207835
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400242.46178849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.44385638
PAW double counting = 61695.02160993 -60073.36325573
entropy T*S EENTRO = 0.00231147
eigenvalues EBANDS = -2356.56339158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.99833214 eV
energy without entropy = -417.00064362 energy(sigma->0) = -416.99910263
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11031
total energy-change (2. order) :-0.1046466E+00 (-0.3545209E-03)
number of electron 674.0000009 magnetization 1.8680430
augmentation part 200.1358776 magnetization 1.7276563
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.405004 electrons x Angstroem
Tr[quadrupol] -14409.918357
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004799 eV
added-field ion interaction -22.854507 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92026E-01 rms(broyden)= 0.92025E-01
rms(prec ) = 0.11101E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3173
21.8991 2.9446 2.9446 1.9653 1.9653 2.0589 1.4820 1.4820 1.4621 1.4621
0.9369 0.9369 0.6802 0.6802 0.6577 0.6577 0.6037 0.6037 0.5566 0.5566
0.3823 0.3823 0.4209 0.1245 0.3415 0.3240 0.3017 0.2900 0.2465 0.2465
0.2475 0.2288 0.2318 0.1940 0.1857 0.1846 0.1680 0.1726 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.79291045
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400220.91156505
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26036091
PAW double counting = 61692.39499963 -60070.73334693
entropy T*S EENTRO = 0.00224503
eigenvalues EBANDS = -2376.72883033
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.10297877 eV
energy without entropy = -417.10522380 energy(sigma->0) = -417.10372711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13183
total energy-change (2. order) :-0.1847262E+00 (-0.1420261E-02)
number of electron 674.0000009 magnetization 1.5086811
augmentation part 200.1638308 magnetization 1.2207987
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.239733 electrons x Angstroem
Tr[quadrupol] -14407.491292
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001681 eV
added-field ion interaction -12.097658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62717E-01 rms(broyden)= 0.62712E-01
rms(prec ) = 0.68799E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3389
21.9779 3.3660 3.3660 1.9740 1.9740 1.9071 1.9071 1.8838 1.3849 1.3849
0.9141 0.9141 0.6801 0.6801 0.7937 0.7937 0.6068 0.6068 0.5626 0.5626
0.5339 0.3823 0.3823 0.1245 0.3606 0.3322 0.3322 0.3060 0.2900 0.2469
0.2469 0.2448 0.2288 0.2323 0.1940 0.1857 0.1846 0.1680 0.1726 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.55287727
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400167.26689971
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91831869
PAW double counting = 61697.72153661 -60076.09299284
entropy T*S EENTRO = 0.00216160
eigenvalues EBANDS = -2440.94295406
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.28770493 eV
energy without entropy = -417.28986652 energy(sigma->0) = -417.28842546
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12581
total energy-change (2. order) :-0.6998687E-01 (-0.8885068E-03)
number of electron 674.0000009 magnetization 0.9017167
augmentation part 200.1826025 magnetization 0.6303528
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.125112 electrons x Angstroem
Tr[quadrupol] -14405.853277
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction -4.073796 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55018E-01 rms(broyden)= 0.55014E-01
rms(prec ) = 0.63007E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3431
22.1394 3.4465 3.4465 2.3314 2.3314 1.9753 1.9753 1.5564 1.4167 1.4167
0.8876 0.8876 0.8857 0.8857 0.6801 0.6801 0.6126 0.6126 0.5982 0.5621
0.5621 0.3823 0.3823 0.4273 0.1245 0.3465 0.3286 0.3286 0.3015 0.2879
0.2470 0.2470 0.2439 0.2288 0.2323 0.1940 0.1857 0.1847 0.1680 0.1726
0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.57796262
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400128.43723433
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74189741
PAW double counting = 61708.89082497 -60087.34899352
entropy T*S EENTRO = 0.00176043
eigenvalues EBANDS = -2487.60415689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35769179 eV
energy without entropy = -417.35945222 energy(sigma->0) = -417.35827860
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11553
total energy-change (2. order) :-0.6953956E-01 (-0.5358494E-03)
number of electron 674.0000009 magnetization 0.6686295
augmentation part 200.1937533 magnetization 0.5199293
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.095940 electrons x Angstroem
Tr[quadrupol] -14405.197824
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000269 eV
added-field ion interaction -2.551436 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45780E-01 rms(broyden)= 0.45779E-01
rms(prec ) = 0.56628E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3596
22.2169 5.4357 2.5357 2.5357 2.3179 1.9752 1.9752 1.4606 1.4606 1.2884
1.0399 1.0399 0.8892 0.8892 0.6801 0.6801 0.7207 0.6076 0.6076 0.5640
0.5640 0.5235 0.3823 0.3823 0.1245 0.3726 0.3409 0.3409 0.3039 0.2987
0.2793 0.2469 0.2469 0.2443 0.2288 0.2322 0.1940 0.1857 0.1846 0.1680
0.1726 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10051139
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400112.17045834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.62617356
PAW double counting = 61715.44017458 -60093.97197376
entropy T*S EENTRO = 0.00129468
eigenvalues EBANDS = -2505.27320098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.42723135 eV
energy without entropy = -417.42852603 energy(sigma->0) = -417.42766291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11798
total energy-change (2. order) :-0.7479040E-01 (-0.5915882E-03)
number of electron 674.0000009 magnetization 0.6277752
augmentation part 200.2078542 magnetization 0.5373619
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.064363 electrons x Angstroem
Tr[quadrupol] -14404.358130
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction -1.711682 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31683E-01 rms(broyden)= 0.31681E-01
rms(prec ) = 0.36203E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3834
22.2968 6.9745 2.5527 2.5527 1.9751 1.9751 2.1004 1.5092 1.5092 1.3154
1.3154 0.9118 0.9118 0.8988 0.8988 0.6801 0.6801 0.6076 0.6076 0.5600
0.5600 0.5578 0.4827 0.3823 0.3823 0.1245 0.3571 0.3347 0.3347 0.3060
0.2907 0.2694 0.2470 0.2470 0.2440 0.2288 0.2322 0.1940 0.1857 0.1847
0.1680 0.1726 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.94041313
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400094.48938735
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51877253
PAW double counting = 61721.46325015 -60100.05835386
entropy T*S EENTRO = 0.00104808
eigenvalues EBANDS = -2523.69801194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.50202175 eV
energy without entropy = -417.50306983 energy(sigma->0) = -417.50237111
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12126
total energy-change (2. order) :-0.7350061E-01 (-0.6476029E-03)
number of electron 674.0000009 magnetization 0.3929685
augmentation part 200.2179934 magnetization 0.3056396
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.016226 electrons x Angstroem
Tr[quadrupol] -14403.218793
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -0.431516 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32148E-01 rms(broyden)= 0.32146E-01
rms(prec ) = 0.33807E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4069
22.5861 8.1389 2.6035 2.6035 1.9735 1.9735 2.0088 1.5175 1.5175 1.4123
1.4123 1.0512 1.0512 0.8940 0.8940 0.6801 0.6801 0.6088 0.6088 0.5699
0.5699 0.5681 0.5681 0.3823 0.3823 0.3918 0.1245 0.3428 0.3428 0.3188
0.3052 0.2896 0.2620 0.2469 0.2469 0.2438 0.2288 0.2322 0.1940 0.1857
0.1847 0.1680 0.1726 0.1653
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.22069333
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400072.41295059
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.42034886
PAW double counting = 61726.96015500 -60105.58676267
entropy T*S EENTRO = 0.00115574
eigenvalues EBANDS = -2546.99840955
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.57552236 eV
energy without entropy = -417.57667810 energy(sigma->0) = -417.57590761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11621
total energy-change (2. order) :-0.6139121E-01 (-0.4463633E-03)
number of electron 674.0000009 magnetization -0.0005949
augmentation part 200.2181112 magnetization -0.0532257
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.018560 electrons x Angstroem
Tr[quadrupol] -14402.531270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 1.213468 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27137E-01 rms(broyden)= 0.27136E-01
rms(prec ) = 0.31288E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4089
23.0792 6.3933 2.9027 1.9241 1.9241 2.2301 1.7274 1.7274 1.2765 1.2765
0.8760 0.8760 0.8774 0.6296 0.6296 0.6566 0.5760 0.5760 0.5370 0.5370
0.4447 0.3731 0.3731 0.1293 0.3251 0.3074 0.3074 0.2936 0.2936 0.1616
0.1656 0.1726 0.1843 0.1878 0.1931 0.2576 0.2323 0.2323 0.2474 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.86567449
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400061.92354026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36430602
PAW double counting = 61727.84500648 -60106.45707255
entropy T*S EENTRO = 0.00102989
eigenvalues EBANDS = -2559.15256517
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63691357 eV
energy without entropy = -417.63794346 energy(sigma->0) = -417.63725687
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12015
total energy-change (2. order) :-0.1866318E-01 (-0.4449960E-03)
number of electron 674.0000009 magnetization 0.0229133
augmentation part 200.2005884 magnetization 0.0557986
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.042824 electrons x Angstroem
Tr[quadrupol] -14403.159414
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000054 eV
added-field ion interaction -2.161017 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23074E-01 rms(broyden)= 0.23071E-01
rms(prec ) = 0.28741E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4362
22.8950 8.3637 2.9035 1.9378 1.9378 2.0246 1.9166 1.9166 1.2654 1.2654
0.8754 0.8754 0.9110 0.6397 0.6397 0.6830 0.6217 0.6217 0.5770 0.5770
0.4276 0.3853 0.3853 0.1291 0.3396 0.3188 0.3072 0.3072 0.1617 0.1656
0.1726 0.1843 0.1878 0.1931 0.2931 0.2765 0.2323 0.2323 0.2479 0.2479
0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.49114620
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400077.94251150
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40430011
PAW double counting = 61720.80244470 -60099.34545675
entropy T*S EENTRO = 0.00132969
eigenvalues EBANDS = -2539.88707671
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65557675 eV
energy without entropy = -417.65690645 energy(sigma->0) = -417.65601998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11194
total energy-change (2. order) :-0.4536355E-01 (-0.1750907E-03)
number of electron 674.0000009 magnetization -0.0048467
augmentation part 200.1939943 magnetization 0.0185066
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.035807 electrons x Angstroem
Tr[quadrupol] -14402.706965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000038 eV
added-field ion interaction -2.768439 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13234E-01 rms(broyden)= 0.13233E-01
rms(prec ) = 0.14315E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4459
22.9036 9.4860 2.8826 1.9042 1.9042 1.9399 1.9399 1.9798 1.3547 1.3547
0.8627 0.8627 0.8593 0.8593 0.6299 0.6299 0.6459 0.6459 0.5790 0.5790
0.4732 0.4732 0.3939 0.3493 0.3493 0.1530 0.1530 0.1656 0.1726 0.1842
0.1884 0.1927 0.3108 0.2983 0.2983 0.2818 0.2785 0.2540 0.2320 0.2320
0.2431 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.88373985
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400072.34346230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.36392528
PAW double counting = 61722.27990042 -60100.79596671
entropy T*S EENTRO = 0.00108149
eigenvalues EBANDS = -2544.91040586
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70094030 eV
energy without entropy = -417.70202179 energy(sigma->0) = -417.70130080
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10584
total energy-change (2. order) :-0.2634402E-01 (-0.5158546E-04)
number of electron 674.0000009 magnetization -0.0490293
augmentation part 200.1916124 magnetization -0.0264670
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.042526 electrons x Angstroem
Tr[quadrupol] -14402.570561
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000053 eV
added-field ion interaction -3.795438 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14264E-01 rms(broyden)= 0.14264E-01
rms(prec ) = 0.18436E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4432
22.9446 9.9777 2.8830 1.8867 1.8867 2.0008 2.0008 1.8885 1.4517 1.4517
0.8659 0.8659 0.9183 0.9183 0.6126 0.6126 0.6096 0.6096 0.6211 0.6211
0.5087 0.5087 0.4642 0.3647 0.3647 0.1562 0.1562 0.1656 0.1727 0.1842
0.1883 0.1929 0.3320 0.3107 0.2975 0.2975 0.2900 0.2710 0.2320 0.2320
0.2508 0.2433 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.85672536
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400070.84380579
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.33523113
PAW double counting = 61722.05511513 -60100.56102543
entropy T*S EENTRO = 0.00104919
eigenvalues EBANDS = -2545.39082143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72728433 eV
energy without entropy = -417.72833352 energy(sigma->0) = -417.72763406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10116
total energy-change (2. order) :-0.2096760E-01 (-0.2023598E-04)
number of electron 674.0000009 magnetization -0.0373072
augmentation part 200.1918724 magnetization -0.0108189
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.049481 electrons x Angstroem
Tr[quadrupol] -14402.537190
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction -4.711490 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14095E-01 rms(broyden)= 0.14095E-01
rms(prec ) = 0.18749E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4468
22.8764 10.5117 2.9306 1.8830 1.8830 2.1651 2.1651 1.6033 1.4518 1.4518
1.0841 1.0841 0.8693 0.8693 0.8611 0.6054 0.6054 0.6110 0.6110 0.6355
0.5577 0.5577 0.4767 0.1528 0.1528 0.3822 0.3706 0.3593 0.1655 0.1726
0.1842 0.1885 0.1924 0.3154 0.3154 0.2972 0.2972 0.2893 0.2708 0.2324
0.2324 0.2488 0.2426 0.2454
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.94065512
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400070.83200128
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.31211741
PAW double counting = 61720.79372501 -60099.29446042
entropy T*S EENTRO = 0.00109704
eigenvalues EBANDS = -2544.48963233
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74825193 eV
energy without entropy = -417.74934897 energy(sigma->0) = -417.74861761
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11302
total energy-change (2. order) :-0.3614719E-01 (-0.3962631E-04)
number of electron 674.0000009 magnetization -0.0142421
augmentation part 200.1924749 magnetization 0.0069160
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.056907 electrons x Angstroem
Tr[quadrupol] -14402.517703
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000095 eV
added-field ion interaction -5.588306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10491E-01 rms(broyden)= 0.10491E-01
rms(prec ) = 0.13755E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4001
20.3749 8.5821 2.5625 1.8140 1.8140 2.1654 2.1654 1.5853 1.5853 1.0728
1.0728 0.8186 0.6221 0.6221 0.6818 0.6818 0.6554 0.6554 0.5975 0.5975
0.4903 0.0846 0.3913 0.3836 0.3603 0.1653 0.1728 0.1762 0.1847 0.1939
0.2105 0.3196 0.3087 0.2984 0.2894 0.2708 0.2584 0.2321 0.2445 0.2433
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.06381597
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400071.61276258
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.27877730
PAW double counting = 61719.85652933 -60098.35868580
entropy T*S EENTRO = 0.00115594
eigenvalues EBANDS = -2542.83347681
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.78439912 eV
energy without entropy = -417.78555506 energy(sigma->0) = -417.78478443
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11490
total energy-change (2. order) :-0.2362791E-01 (-0.3202026E-04)
number of electron 674.0000009 magnetization -0.0446898
augmentation part 200.1900910 magnetization -0.0314099
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 -0.068023 electrons x Angstroem
Tr[quadrupol] -14402.590123
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -6.679904 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10662E-01 rms(broyden)= 0.10661E-01
rms(prec ) = 0.13760E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4014
20.3805 9.2657 2.4968 2.4968 1.8261 1.8261 2.1184 1.6107 1.6107 1.1262
1.1262 0.7992 0.6274 0.6274 0.6775 0.6775 0.6723 0.6723 0.6031 0.6031
0.4889 0.0849 0.4024 0.3835 0.3560 0.3515 0.1653 0.1728 0.1759 0.1848
0.1933 0.2077 0.3185 0.2977 0.2977 0.2841 0.2321 0.2702 0.2585 0.2446
0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.97217722
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400074.39907993
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.26421731
PAW double counting = 61719.82323928 -60098.32702273
entropy T*S EENTRO = 0.00113538
eigenvalues EBANDS = -2538.96294107
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80802703 eV
energy without entropy = -417.80916241 energy(sigma->0) = -417.80840549
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10529
total energy-change (2. order) :-0.2496661E-01 (-0.1920696E-04)
number of electron 674.0000009 magnetization -0.0240205
augmentation part 200.1902225 magnetization -0.0079604
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.078956 electrons x Angstroem
Tr[quadrupol] -14402.738442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000182 eV
added-field ion interaction -5.868997 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69844E-02 rms(broyden)= 0.69840E-02
rms(prec ) = 0.91822E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4036
20.3632 9.5864 2.6537 2.6537 1.8317 1.8317 2.1364 1.6493 1.6493 1.1863
1.1863 0.6909 0.6909 0.7792 0.7792 0.6745 0.6745 0.6135 0.6135 0.6179
0.5127 0.5127 0.0845 0.3987 0.3768 0.3676 0.1653 0.1727 0.1756 0.2005
0.1933 0.1847 0.3194 0.3194 0.2982 0.2947 0.2322 0.2713 0.2642 0.2566
0.2431 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.78303700
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400075.86418764
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.23957118
PAW double counting = 61719.29720470 -60097.80690504
entropy T*S EENTRO = 0.00113668
eigenvalues EBANDS = -2538.30309804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83299364 eV
energy without entropy = -417.83413032 energy(sigma->0) = -417.83337253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10730
total energy-change (2. order) :-0.1552297E-01 (-0.2190129E-04)
number of electron 674.0000009 magnetization 0.0133451
augmentation part 200.1904458 magnetization 0.0237013
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.093178 electrons x Angstroem
Tr[quadrupol] -14402.868288
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000254 eV
added-field ion interaction -6.648123 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40643E-02 rms(broyden)= 0.40637E-02
rms(prec ) = 0.49829E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
20.4324 10.8881 2.8114 2.8114 1.7779 1.7779 2.1813 1.6288 1.6288 1.3194
1.2034 1.2034 0.7190 0.7190 0.7559 0.6082 0.6082 0.6714 0.6714 0.6236
0.6236 0.5931 0.0833 0.4228 0.3954 0.3716 0.3670 0.1652 0.1728 0.1747
0.1845 0.1923 0.1970 0.3174 0.3174 0.3003 0.2924 0.2708 0.2322 0.2576
0.2526 0.2428 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.00383942
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400078.60717553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22770469
PAW double counting = 61717.96688939 -60096.47853077
entropy T*S EENTRO = 0.00116410
eigenvalues EBANDS = -2534.78265543
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84851661 eV
energy without entropy = -417.84968071 energy(sigma->0) = -417.84890464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10256
total energy-change (2. order) :-0.6708620E-02 (-0.1666323E-04)
number of electron 674.0000009 magnetization 0.0201996
augmentation part 200.1906517 magnetization 0.0218818
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.099978 electrons x Angstroem
Tr[quadrupol] -14402.893048
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000292 eV
added-field ion interaction -8.028195 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41861E-02 rms(broyden)= 0.41856E-02
rms(prec ) = 0.50151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4320
20.6432 11.3329 2.9462 2.7316 1.7723 1.7723 2.2252 1.5797 1.5797 1.3873
1.2968 1.2968 0.7236 0.7236 0.7206 0.7026 0.7026 0.6174 0.6174 0.6213
0.6213 0.0717 0.5022 0.5022 0.4023 0.3883 0.3586 0.3586 0.1652 0.1722
0.1742 0.1965 0.1919 0.1846 0.3174 0.3174 0.3004 0.2927 0.2709 0.2321
0.2560 0.2526 0.2445 0.2430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.62372938
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400080.19111057
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22385816
PAW double counting = 61716.55733240 -60095.06329272
entropy T*S EENTRO = 0.00121643
eigenvalues EBANDS = -2531.82720582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85522523 eV
energy without entropy = -417.85644166 energy(sigma->0) = -417.85563071
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7430
total energy-change (2. order) :-0.8492489E-03 (-0.2391385E-05)
number of electron 674.0000009 magnetization 0.0336640
augmentation part 200.1905397 magnetization 0.0331807
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.101276 electrons x Angstroem
Tr[quadrupol] -14402.894094
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000300 eV
added-field ion interaction -8.434567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36691E-02 rms(broyden)= 0.36690E-02
rms(prec ) = 0.45721E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2798
12.7202 11.5459 2.6277 2.6277 1.5442 1.5442 2.0009 2.0009 1.3084 1.1570
1.1570 0.6575 0.6575 0.7584 0.7071 0.7071 0.5949 0.5949 0.6319 0.0574
0.4817 0.4288 0.3885 0.3573 0.3573 0.1650 0.1721 0.1739 0.1939 0.1845
0.3182 0.2967 0.2967 0.2922 0.2724 0.2276 0.2362 0.2547 0.2497 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.21734923
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400080.52731944
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22401498
PAW double counting = 61716.31259064 -60094.81596234
entropy T*S EENTRO = 0.00119885
eigenvalues EBANDS = -2531.08819391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85607448 eV
energy without entropy = -417.85727333 energy(sigma->0) = -417.85647410
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6629
total energy-change (2. order) :-0.3547811E-03 (-0.1119764E-05)
number of electron 674.0000009 magnetization 0.0170737
augmentation part 200.1902081 magnetization 0.0123134
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.102684 electrons x Angstroem
Tr[quadrupol] -14402.897757
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000308 eV
added-field ion interaction -8.858198 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21557E-02 rms(broyden)= 0.21554E-02
rms(prec ) = 0.25412E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2976
12.4066 12.4066 3.0166 2.6161 1.5544 1.5544 1.9995 1.9995 1.6051 1.1417
1.1417 0.6731 0.6731 0.7915 0.7915 0.7629 0.6138 0.6138 0.6137 0.6137
0.0679 0.4959 0.4170 0.3859 0.3585 0.3554 0.1651 0.1716 0.1728 0.1938
0.1844 0.3174 0.3036 0.2922 0.2726 0.2295 0.2340 0.2552 0.2502 0.2445
0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.79370987
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400080.92239553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22464959
PAW double counting = 61716.24261282 -60094.74376637
entropy T*S EENTRO = 0.00119438
eigenvalues EBANDS = -2530.27268152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85642926 eV
energy without entropy = -417.85762364 energy(sigma->0) = -417.85682739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7260
total energy-change (2. order) :-0.1425500E-02 (-0.2378962E-05)
number of electron 674.0000009 magnetization 0.0077562
augmentation part 200.1905727 magnetization 0.0051207
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.106224 electrons x Angstroem
Tr[quadrupol] -14402.907359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000330 eV
added-field ion interaction -9.480494 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10520E-02 rms(broyden)= 0.10515E-02
rms(prec ) = 0.11715E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3156
12.8824 12.8824 3.1092 2.6023 1.6149 1.6149 2.1350 1.8477 1.8477 1.1844
1.1844 0.6815 0.6815 0.7833 0.7833 0.6821 0.6821 0.7467 0.6040 0.6040
0.5382 0.0722 0.4558 0.4089 0.3787 0.3619 0.3543 0.1650 0.1714 0.1727
0.1934 0.1846 0.3163 0.3054 0.2921 0.2726 0.2261 0.2362 0.2548 0.2505
0.2431 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.17139236
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400081.43095488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22225234
PAW double counting = 61715.92731800 -60094.42802685
entropy T*S EENTRO = 0.00119474
eigenvalues EBANDS = -2529.14127798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85785476 eV
energy without entropy = -417.85904950 energy(sigma->0) = -417.85825301
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6958
total energy-change (2. order) :-0.8327565E-03 (-0.1590317E-05)
number of electron 674.0000009 magnetization 0.0020719
augmentation part 200.1907545 magnetization 0.0009302
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.108422 electrons x Angstroem
Tr[quadrupol] -14402.923105
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000344 eV
added-field ion interaction -9.676694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95144E-03 rms(broyden)= 0.95097E-03
rms(prec ) = 0.11825E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3265
14.1412 12.5248 3.1182 2.6431 2.1982 1.5654 1.5654 1.7685 1.7685 1.3111
1.3111 0.8643 0.8643 0.7089 0.7089 0.7694 0.7694 0.6969 0.5991 0.5991
0.6122 0.4957 0.0745 0.4119 0.3849 0.3570 0.3570 0.1649 0.1708 0.1726
0.1935 0.1846 0.3217 0.3217 0.3004 0.2923 0.2261 0.2716 0.2363 0.2425
0.2530 0.2505 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.97517916
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400081.75355160
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22106253
PAW double counting = 61715.90643154 -60094.40720737
entropy T*S EENTRO = 0.00120238
eigenvalues EBANDS = -2528.62205166
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85868752 eV
energy without entropy = -417.85988989 energy(sigma->0) = -417.85908831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5970
total energy-change (2. order) :-0.5569351E-03 (-0.8920789E-06)
number of electron 674.0000009 magnetization -0.0049136
augmentation part 200.1905520 magnetization -0.0049731
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.110049 electrons x Angstroem
Tr[quadrupol] -14402.920299
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000354 eV
added-field ion interaction -10.150244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77642E-03 rms(broyden)= 0.77591E-03
rms(prec ) = 0.10484E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3457
15.3575 12.1612 3.5118 2.5825 2.2247 1.9440 1.9440 1.4965 1.4965 1.5130
1.1356 1.1356 0.6940 0.6940 0.8180 0.7607 0.7607 0.7361 0.5912 0.5912
0.6149 0.5573 0.5048 0.0739 0.4080 0.3708 0.3708 0.3457 0.1649 0.1713
0.1726 0.1916 0.1845 0.3183 0.3044 0.2918 0.2918 0.2249 0.2713 0.2356
0.2527 0.2425 0.2503 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.50161797
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400082.09527468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22099162
PAW double counting = 61716.19623100 -60094.69788780
entropy T*S EENTRO = 0.00120220
eigenvalues EBANDS = -2527.80637229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85924445 eV
energy without entropy = -417.86044665 energy(sigma->0) = -417.85964518
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5417
total energy-change (2. order) :-0.2422169E-03 (-0.4918591E-06)
number of electron 674.0000009 magnetization -0.0056234
augmentation part 200.1904388 magnetization -0.0042485
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.112046 electrons x Angstroem
Tr[quadrupol] -14402.942515
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000367 eV
added-field ion interaction -10.334423 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68321E-03 rms(broyden)= 0.68263E-03
rms(prec ) = 0.93790E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2923
11.7074 11.7074 3.6479 2.4383 2.2093 1.9545 1.9545 0.9044 0.9044 1.1436
1.1436 0.7138 0.7138 0.8992 0.8250 0.8250 0.7244 0.6262 0.5443 0.5443
0.5454 0.0706 0.4194 0.3948 0.3667 0.3667 0.1651 0.1719 0.1845 0.3225
0.2060 0.3048 0.2867 0.2809 0.2718 0.2302 0.2302 0.2533 0.2472 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.31742681
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400082.59317553
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22143587
PAW double counting = 61716.28631827 -60094.78864250
entropy T*S EENTRO = 0.00120382
eigenvalues EBANDS = -2527.12430091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85948667 eV
energy without entropy = -417.86069049 energy(sigma->0) = -417.85988794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4675
total energy-change (2. order) :-0.1358804E-03 (-0.3533982E-06)
number of electron 674.0000009 magnetization -0.0044596
augmentation part 200.1903230 magnetization -0.0031692
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.113528 electrons x Angstroem
Tr[quadrupol] -14403.127321
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000377 eV
added-field ion interaction -7.083908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77819E-03 rms(broyden)= 0.77769E-03
rms(prec ) = 0.10932E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2807
11.7164 11.7164 3.8189 2.4327 2.1972 1.9884 1.9884 1.2416 1.2416 0.8950
0.8950 0.6801 0.6801 0.8896 0.8275 0.8275 0.7545 0.6319 0.5526 0.5526
0.5677 0.0715 0.4738 0.4047 0.3711 0.3711 0.1651 0.1719 0.1845 0.2089
0.3315 0.3186 0.3051 0.2285 0.2285 0.2842 0.2716 0.2800 0.2526 0.2472
0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.56793144
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400082.93150773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22188854
PAW double counting = 61716.27367703 -60094.77586691
entropy T*S EENTRO = 0.00120281
eigenvalues EBANDS = -2530.03719524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85962255 eV
energy without entropy = -417.86082536 energy(sigma->0) = -417.86002349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3283
total energy-change (2. order) :-0.2538477E-04 (-0.9735524E-07)
number of electron 674.0000009 magnetization -0.0023219
augmentation part 200.1903012 magnetization -0.0012537
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.113681 electrons x Angstroem
Tr[quadrupol] -14403.201814
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000378 eV
added-field ion interaction -5.736722 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39535E-03 rms(broyden)= 0.39439E-03
rms(prec ) = 0.53479E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2769
11.7137 11.7137 4.1543 2.4058 2.2205 2.2205 1.8540 1.3151 1.3151 0.9065
0.9065 0.8544 0.8544 0.6642 0.6642 0.8417 0.8106 0.7294 0.5994 0.5380
0.5380 0.5478 0.0647 0.4032 0.4032 0.3647 0.3647 0.1651 0.1720 0.1845
0.1991 0.3252 0.3091 0.2206 0.2933 0.2752 0.2835 0.2615 0.2339 0.2415
0.2513 0.2470
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.91511692
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400083.05526316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22212160
PAW double counting = 61716.26736467 -60094.76950521
entropy T*S EENTRO = 0.00120514
eigenvalues EBANDS = -2531.26093540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85964793 eV
energy without entropy = -417.86085307 energy(sigma->0) = -417.86004965
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3457
total energy-change (2. order) :-0.1984727E-04 (-0.7552341E-07)
number of electron 674.0000009 magnetization 0.0008046
augmentation part 200.1902757 magnetization 0.0013805
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.113886 electrons x Angstroem
Tr[quadrupol] -14403.226625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000379 eV
added-field ion interaction -5.407259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23358E-03 rms(broyden)= 0.23194E-03
rms(prec ) = 0.27145E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2744
11.7937 11.7937 4.3578 2.4030 2.4030 2.1898 1.7798 1.3378 1.3378 0.8928
0.8928 1.0896 0.8514 0.8514 0.8571 0.6636 0.6636 0.7619 0.5479 0.5479
0.5997 0.5577 0.0559 0.4834 0.4137 0.3711 0.3711 0.3463 0.1650 0.1721
0.1814 0.1861 0.1995 0.3185 0.3084 0.2900 0.2735 0.2836 0.2266 0.2336
0.2525 0.2469 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.24457771
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400083.20527306
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22238743
PAW double counting = 61716.26164407 -60094.76375318
entropy T*S EENTRO = 0.00120485
eigenvalues EBANDS = -2531.44070312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85966778 eV
energy without entropy = -417.86087263 energy(sigma->0) = -417.86006940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3120
total energy-change (2. order) :-0.1172366E-04 (-0.5167972E-07)
number of electron 674.0000009 magnetization 0.0026496
augmentation part 200.1902530 magnetization 0.0025691
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.114145 electrons x Angstroem
Tr[quadrupol] -14403.233930
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -5.419545 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17622E-03 rms(broyden)= 0.17409E-03
rms(prec ) = 0.20106E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2839
11.9218 11.9218 4.5506 2.4957 2.4957 2.2181 1.6747 1.6747 1.3465 1.3465
0.9184 0.9184 0.6598 0.6598 0.8467 0.8467 0.8420 0.7570 0.6950 0.0558
0.5471 0.5471 0.5904 0.5486 0.4188 0.3745 0.3745 0.3745 0.1650 0.1720
0.1763 0.1852 0.2008 0.3197 0.3103 0.2221 0.2987 0.2915 0.2820 0.2712
0.2337 0.2508 0.2471 0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.23229067
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400083.34608339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22265496
PAW double counting = 61716.26736339 -60094.76949759
entropy T*S EENTRO = 0.00120498
eigenvalues EBANDS = -2531.28786004
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85967951 eV
energy without entropy = -417.86088448 energy(sigma->0) = -417.86008116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2842
total energy-change (2. order) :-0.1870872E-04 (-0.3248741E-07)
number of electron 674.0000009 magnetization -0.0012322
augmentation part 200.1902511 magnetization -0.0017254
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.114454 electrons x Angstroem
Tr[quadrupol] -14403.221847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction -5.775707 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26686E-03 rms(broyden)= 0.26545E-03
rms(prec ) = 0.33671E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1589
10.7474 7.2037 3.6990 2.4457 2.0641 2.0641 1.8921 1.3743 1.3743 1.1693
0.9070 0.8415 0.8415 0.6173 0.6173 0.7268 0.6539 0.6539 0.0376 0.5742
0.5160 0.4434 0.1650 0.1720 0.1736 0.1989 0.3884 0.3800 0.3650 0.3545
0.2237 0.3081 0.3081 0.2392 0.2466 0.2616 0.2546 0.2788 0.2892 0.2860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.87612659
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400083.44045418
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22279551
PAW double counting = 61716.26160924 -60094.76377469
entropy T*S EENTRO = 0.00120323
eigenvalues EBANDS = -2530.83745143
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85969821 eV
energy without entropy = -417.86090144 energy(sigma->0) = -417.86009929
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2763
total energy-change (2. order) :-0.2402904E-04 (-0.2119497E-07)
number of electron 674.0000009 magnetization 0.0001022
augmentation part 200.1903146 magnetization 0.0004163
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.114725 electrons x Angstroem
Tr[quadrupol] -14403.190725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -6.473970 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29707E-03 rms(broyden)= 0.29580E-03
rms(prec ) = 0.41625E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1696
10.8442 7.6149 3.9703 2.5470 2.0689 2.0689 2.0302 1.3788 1.3788 1.1721
1.0742 0.8489 0.8489 0.6175 0.6175 0.7380 0.6652 0.6652 0.0260 0.5908
0.5150 0.4173 0.4006 0.3887 0.3887 0.1650 0.1718 0.1736 0.1886 0.3653
0.3571 0.2175 0.3072 0.3072 0.2349 0.2884 0.2800 0.2700 0.2475 0.2475
0.2545
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.17786129
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400083.47785143
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22264708
PAW double counting = 61716.21147377 -60094.71362942
entropy T*S EENTRO = 0.00120376
eigenvalues EBANDS = -2530.10167480
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85972224 eV
energy without entropy = -417.86092600 energy(sigma->0) = -417.86012349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2535
total energy-change (2. order) :-0.1025917E-05 (-0.1649685E-07)
number of electron 674.0000009 magnetization 0.0001022
augmentation part 200.1903146 magnetization 0.0004163
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.114643 electrons x Angstroem
Tr[quadrupol] -14403.351398
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000385 eV
added-field ion interaction -3.390877 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.26095513
Ewald energy TEWEN = 350170.86961420
-Hartree energ DENC = -400083.56083011
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.22281015
PAW double counting = 61716.20656174 -60094.70870911
entropy T*S EENTRO = 0.00120533
eigenvalues EBANDS = -2533.10196393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85972327 eV
energy without entropy = -417.86092860 energy(sigma->0) = -417.86012505
--------------------------------------------------------------------------------------------------------
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 -73.8481 2 -73.8427 3 -73.8518 4 -73.8353 5 -73.8544
6 -73.8260 7 -73.8446 8 -73.8529 9 -73.8227 10 -73.8413
11 -73.8377 12 -73.8394 13 -73.8278 14 -73.8306 15 -73.8449
16 -73.8369 17 -74.3571 18 -74.3575 19 -74.3653 20 -74.3519
21 -74.3516 22 -74.3566 23 -74.3559 24 -74.3396 25 -74.3628
26 -74.3683 27 -74.3498 28 -74.3367 29 -74.3703 30 -74.3583
31 -74.3311 32 -74.3661 33 -74.3636 34 -74.3330 35 -74.3771
36 -74.3510 37 -74.3375 38 -74.3496 39 -74.3488 40 -74.3432
41 -74.3571 42 -74.3657 43 -74.3684 44 -74.3497 45 -74.3507
46 -74.3551 47 -74.3545 48 -74.3408 49 -73.9763 50 -73.8068
51 -74.0345 52 -73.8207 53 -73.8441 54 -73.8575 55 -73.8410
56 -73.8634 57 -73.8145 58 -73.8327 59 -73.8483 60 -73.8552
61 -73.8684 62 -73.8435 63 -73.8751 64 -73.8621 65 -40.8422
66 -40.6754 67 -39.9793 68 -40.3711 69 -77.4309 70 -76.9190
71 -76.5355 72 -76.5393 73 -94.7946
E-fermi : -0.1906 XC(G=0): -5.1721 alpha+bet : -5.3888
Fermi energy: -0.1906056024
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
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2 -21.9477 1.00000
3 -21.3179 1.00000
4 -20.9124 1.00000
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388 2.5675 0.00000
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405 5.0732 0.00000
406 5.2215 0.00000
407 5.2814 0.00000
408 5.3274 0.00000
409 5.3546 0.00000
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soft charge-density along one line, spin component 1
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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) -37.63221
E6 (eV) : -19.8907
E8 (eV) : -17.7415
% E8 : 47.14
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65222 1353.65222 1353.65222
Ewald 385880.10996385106.89699************ -283.17729 145.22950 156.50044
Hartree396076.49710395451.89821************ -145.78861 117.89691 170.00472
E(xc) -2990.17682 -2990.68102 -3010.09940 -0.53638 0.09520 -0.16473
Local ************************800067.68809 404.70206 -258.73743 -329.69851
n-local 306.63538 307.10569 241.03932 -0.48959 -0.58778 -0.33768
augment 3336.15658 3335.97548 3452.08572 0.90711 -0.44111 -0.02563
Kinetic 9846.92294 9851.21114 10181.71252 24.32398 -4.06218 3.93162
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60956 -39.54516 -26.57675 0.00751 -0.01320 -0.03627
-------------------------------------------------------------------------------------
Total -67.57096 -67.40045 -1.59175 -0.05120 -0.62009 0.17395
in kB -35.00561 -34.91728 -0.82462 -0.02653 -0.32124 0.09012
external pressure = -23.58 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
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5.543449750 9.601536850 0.000000000 0.000000000 0.104149993 0.000000000
0.000000000 0.000000000 29.052410610 0.000000000 0.000000000 0.034420552
length of vectors
11.086899700 11.086899702 29.052410610 0.104149993 0.104149993 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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0.939E+00 0.100E+01 -.784E+03 -.959E+00 -.961E+00 0.784E+03 0.144E-01 -.396E-01 0.420E+00 0.128E-03 -.152E-03 0.561E-02
0.165E+01 -.151E+02 -.756E+03 -.171E+01 0.152E+02 0.755E+03 0.591E-01 -.639E-01 0.546E+00 -.238E-03 -.225E-03 0.551E-02
-.341E+01 0.512E+01 -.781E+03 0.342E+01 -.512E+01 0.781E+03 -.139E-01 0.440E-02 0.366E+00 -.207E-03 -.482E-03 0.557E-02
-.214E+02 0.294E+02 -.238E+04 0.215E+02 -.297E+02 0.238E+04 -.923E-01 0.285E+00 0.233E+01 -.233E-03 -.159E-03 0.198E-02
0.129E+02 0.742E+02 -.258E+04 -.129E+02 -.745E+02 0.258E+04 -.518E-01 0.365E+00 0.993E+00 0.237E-04 0.853E-04 0.176E-02
0.636E+02 0.411E+02 -.248E+04 -.641E+02 -.415E+02 0.247E+04 0.531E+00 0.397E+00 0.237E+01 -.372E-04 0.257E-06 0.155E-02
-.278E+02 0.608E+02 -.259E+04 0.279E+02 -.609E+02 0.259E+04 -.361E-01 0.109E+00 0.609E+00 -.125E-03 -.172E-03 0.198E-02
0.119E+02 -.850E+02 -.250E+04 -.118E+02 0.856E+02 0.250E+04 -.107E+00 -.524E+00 0.852E+00 -.257E-03 0.990E-04 0.185E-02
0.532E+01 -.214E+02 -.262E+04 -.535E+01 0.215E+02 0.262E+04 0.210E-01 -.229E-01 0.878E+00 -.795E-05 -.119E-03 0.187E-02
0.450E+02 -.468E+02 -.258E+04 -.451E+02 0.471E+02 0.258E+04 0.156E+00 -.266E+00 0.740E+00 0.180E-03 -.530E-05 0.181E-02
0.311E+01 0.947E+01 -.263E+04 -.311E+01 -.950E+01 0.263E+04 0.538E-02 0.430E-01 0.941E+00 0.185E-03 0.122E-03 0.184E-02
0.261E+02 0.362E+02 -.263E+04 -.262E+02 -.365E+02 0.263E+04 0.945E-01 0.247E+00 0.107E+01 0.153E-03 0.148E-03 0.185E-02
0.274E+02 0.970E+01 -.261E+04 -.277E+02 -.972E+01 0.261E+04 0.263E+00 0.180E-01 0.105E+01 0.257E-03 0.498E-04 0.185E-02
-.114E+02 0.196E+02 -.263E+04 0.114E+02 -.197E+02 0.263E+04 -.590E-02 0.172E-01 0.918E+00 -.524E-04 -.145E-03 0.209E-02
-.608E+02 0.129E+02 -.256E+04 0.610E+02 -.129E+02 0.256E+04 -.237E+00 0.182E-01 0.660E+00 0.970E-06 -.814E-04 0.202E-02
-.666E+01 -.349E+01 -.263E+04 0.668E+01 0.349E+01 0.263E+04 -.217E-01 0.270E-02 0.944E+00 0.429E-04 0.175E-03 0.186E-02
-.431E+02 -.665E+02 -.255E+04 0.432E+02 0.666E+02 0.255E+04 -.137E+00 -.590E-01 0.335E+00 -.111E-03 0.417E-04 0.185E-02
-.157E+01 -.348E+02 -.262E+04 0.162E+01 0.348E+02 0.262E+04 -.577E-01 -.222E-01 0.917E+00 -.220E-03 -.432E-04 0.187E-02
-.156E+02 -.251E+02 -.262E+04 0.155E+02 0.251E+02 0.262E+04 0.161E-01 0.534E-02 0.943E+00 0.186E-03 -.741E-05 0.178E-02
-.598E+02 0.772E+02 -.284E+03 0.649E+02 -.835E+02 0.283E+03 -.509E+01 0.622E+01 0.131E+01 -.150E-05 -.360E-04 -.193E-03
-.490E+02 -.760E+02 -.276E+03 0.528E+02 0.826E+02 0.273E+03 -.383E+01 -.656E+01 0.221E+01 -.665E-05 0.725E-05 -.194E-03
-.454E+02 0.862E+01 -.310E+03 0.532E+02 -.939E+01 0.310E+03 -.776E+01 0.722E+00 -.717E+00 -.737E-04 -.460E-05 -.191E-03
0.347E+02 -.882E+02 -.313E+03 -.366E+02 0.960E+02 0.314E+03 0.186E+01 -.790E+01 -.170E+00 -.210E-04 -.293E-04 -.164E-03
0.667E+00 0.344E+02 -.175E+04 -.383E+02 -.359E+02 0.177E+04 0.376E+02 0.156E+01 -.157E+02 -.121E-03 -.918E-04 -.132E-02
0.148E+03 0.435E+02 -.187E+04 -.176E+03 -.772E+02 0.188E+04 0.279E+02 0.337E+02 -.410E+01 -.204E-03 -.670E-05 -.122E-02
-.308E+03 0.342E+02 -.145E+04 0.357E+03 -.353E+02 0.144E+04 -.489E+02 0.120E+01 0.855E+01 0.272E-04 -.102E-03 -.154E-03
0.150E+03 -.245E+03 -.146E+04 -.176E+03 0.287E+03 0.146E+04 0.261E+02 -.421E+02 -.243E+01 -.512E-04 0.166E-04 -.167E-03
0.880E+02 0.205E+03 -.151E+04 -.917E+02 -.212E+03 0.151E+04 0.362E+01 0.696E+01 -.204E+01 0.189E-04 -.110E-03 -.202E-03
-----------------------------------------------------------------------------------------------
-.317E+02 0.572E+01 0.131E+02 -.426E-13 0.256E-12 0.955E-11 0.317E+02 -.572E+01 -.134E+02 -.439E-03 -.366E-03 0.219E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04844 6.38608 29.04996 0.001305 -0.000515 -0.021835
9.66385 8.78438 29.04680 0.001046 -0.002000 -0.016715
8.27931 6.38663 29.04842 -0.000866 -0.001411 -0.032281
6.89189 8.78726 29.04238 -0.000063 -0.001505 -0.027772
12.43587 3.98431 0.00691 0.000357 -0.001633 -0.018130
11.04997 1.58590 29.04937 -0.002225 -0.002087 -0.025651
9.66483 3.98381 29.04610 -0.000015 -0.002491 -0.027443
2.73556 1.58629 0.00924 -0.000914 -0.001407 -0.019196
15.20538 8.78749 29.04235 0.001934 0.002205 -0.023811
13.81929 6.38516 29.05192 0.000410 0.002693 -0.021310
12.43490 8.78508 29.04565 0.000811 -0.001177 -0.023759
5.50501 6.38628 29.04697 0.003025 -0.000348 -0.026929
8.27883 1.58257 29.04794 0.003600 -0.000703 -0.027102
6.89168 3.98313 29.04666 0.002715 -0.000098 -0.020957
5.50497 1.58296 0.00490 0.003555 -0.002679 -0.020968
4.11827 3.98329 0.00689 0.002178 -0.000645 -0.026028
12.43584 7.18210 2.28996 0.000395 -0.000596 0.028414
11.05287 4.78365 2.29131 0.002907 0.004759 0.019569
9.66594 7.18321 2.29282 0.001124 0.003703 0.020736
13.82617 4.78150 2.30661 0.009402 -0.002354 0.040276
11.04960 9.58307 2.29134 -0.003370 0.002088 0.027274
4.12382 2.38774 2.31382 -0.003800 0.009627 0.030468
8.28236 9.58636 2.28832 0.003552 0.003190 0.024336
12.44911 2.38922 2.30663 0.009758 0.007541 0.032227
8.27994 4.78200 2.28115 0.005200 0.008235 0.014329
6.89394 7.18605 2.28060 0.005378 0.003437 0.018420
5.50641 4.78262 2.29010 -0.010171 0.000217 0.032031
15.20705 7.18180 2.28281 0.003043 -0.005566 0.027733
9.66831 2.38384 2.28952 0.004341 -0.001771 0.019252
13.82171 9.58643 2.28825 0.005528 0.005256 0.017454
6.88803 2.38467 2.29024 -0.004855 0.004628 0.022336
16.59668 9.59077 2.28225 0.001040 0.003747 0.019802
5.49817 3.18648 4.56578 -0.009109 -0.000081 -0.024930
4.12304 5.58251 4.55953 0.000348 0.006778 -0.012496
2.75265 3.19055 4.60183 0.005069 0.008881 -0.001335
12.43489 5.58027 4.55599 0.000965 0.004399 -0.001524
6.89395 0.78371 4.55035 0.004446 0.007719 -0.008883
11.05386 7.98175 4.55035 0.002951 0.009100 -0.008054
4.12024 0.77779 4.55945 0.000214 0.007720 -0.002886
13.82639 7.98785 4.53969 0.001940 0.004344 -0.003341
9.66787 5.57610 4.54839 0.002725 0.009413 -0.016960
8.28367 3.17443 4.53317 -0.003521 0.013105 -0.001914
6.90007 5.59011 4.52832 -0.003281 0.000115 0.000747
11.06043 3.17685 4.54976 -0.005880 0.009481 -0.004275
8.27856 7.98782 4.54251 0.002410 0.005178 -0.009852
1.35462 0.78835 4.55191 -0.004893 0.002439 -0.008042
5.50657 7.99612 4.52698 -0.001361 -0.001482 -0.002571
9.66951 0.78467 4.55075 -0.000933 0.005274 -0.009775
6.89464 3.97999 6.78060 0.003703 0.003830 -0.033488
5.50630 1.56179 6.85184 0.000665 0.015090 -0.008101
4.09422 3.99134 6.91705 0.014030 -0.002875 -0.003927
8.28178 1.57312 6.85647 -0.003783 0.022822 -0.008764
5.51788 6.41235 6.80817 -0.000328 -0.001322 0.010945
15.20970 8.78733 6.84775 -0.003243 0.008157 -0.013256
13.80769 6.40328 6.83827 -0.001776 0.003723 -0.001016
12.43656 8.78112 6.85165 0.001666 0.010926 -0.009843
2.72980 1.56487 6.86958 -0.006630 0.003064 -0.010891
12.41570 3.98238 6.86636 -0.004174 0.006624 -0.013094
11.05105 1.57766 6.85763 -0.011526 0.010408 -0.012900
9.67449 3.97821 6.84402 -0.028823 0.016358 0.004606
9.66632 8.77728 6.85518 -0.003822 0.005031 -0.015417
8.29259 6.39012 6.84336 -0.020470 -0.014611 0.011711
6.89723 8.78393 6.84498 -0.005592 0.000504 -0.013707
11.04856 6.38207 6.85650 -0.007116 0.010804 -0.015452
7.72582 3.50543 9.24258 -0.004891 -0.069772 -0.065528
7.59494 5.04966 9.12708 -0.027877 -0.009584 0.011081
5.30080 4.35719 9.32481 0.003934 -0.039444 0.028208
4.11733 5.37973 9.25493 -0.029452 -0.108797 -0.012861
7.09779 4.24227 9.40647 0.032386 -0.011390 0.060003
4.31514 4.41785 9.23636 -0.039620 -0.072108 -0.095882
8.73379 4.30413 11.75179 0.012067 0.082416 0.190943
6.58304 5.55145 12.06365 0.168382 -0.107552 0.047343
7.30555 4.29282 12.00660 -0.076126 0.112972 0.070606
-----------------------------------------------------------------------------------
total drift: 0.000049 0.000502 0.006236
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4919292619 eV
energy without entropy= -455.4931345930 energy(sigma->0) = -455.49233104
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.214 7.202 7.792
2 0.375 0.214 7.202 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.213 7.204 7.792
5 0.376 0.215 7.201 7.792
6 0.376 0.213 7.204 7.793
7 0.375 0.214 7.203 7.792
8 0.376 0.215 7.201 7.792
9 0.374 0.213 7.205 7.792
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.791
12 0.375 0.214 7.203 7.791
13 0.375 0.214 7.204 7.792
14 0.375 0.213 7.203 7.792
15 0.375 0.214 7.202 7.792
16 0.376 0.214 7.202 7.792
17 0.365 0.273 7.197 7.835
18 0.366 0.273 7.198 7.836
19 0.366 0.273 7.197 7.836
20 0.365 0.273 7.198 7.835
21 0.365 0.273 7.198 7.835
22 0.366 0.273 7.197 7.836
23 0.365 0.273 7.198 7.836
24 0.365 0.272 7.200 7.837
25 0.366 0.274 7.197 7.837
26 0.366 0.274 7.197 7.837
27 0.365 0.273 7.198 7.837
28 0.365 0.273 7.200 7.837
29 0.366 0.274 7.196 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.273 7.200 7.838
32 0.365 0.273 7.196 7.834
33 0.366 0.275 7.195 7.835
34 0.365 0.272 7.199 7.836
35 0.366 0.274 7.191 7.830
36 0.365 0.272 7.198 7.835
37 0.365 0.271 7.199 7.835
38 0.365 0.272 7.198 7.834
39 0.365 0.273 7.198 7.835
40 0.365 0.272 7.199 7.836
41 0.365 0.272 7.198 7.835
42 0.366 0.274 7.197 7.837
43 0.367 0.275 7.197 7.839
44 0.366 0.273 7.199 7.837
45 0.365 0.272 7.199 7.837
46 0.365 0.273 7.197 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.272 7.199 7.837
49 0.370 0.226 7.212 7.807
50 0.374 0.212 7.211 7.796
51 0.352 0.226 7.183 7.761
52 0.376 0.215 7.207 7.797
53 0.377 0.217 7.215 7.809
54 0.376 0.216 7.201 7.792
55 0.377 0.216 7.209 7.803
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.207 7.793
58 0.375 0.214 7.206 7.794
59 0.376 0.215 7.201 7.792
60 0.377 0.217 7.205 7.799
61 0.377 0.216 7.199 7.792
62 0.379 0.218 7.208 7.805
63 0.377 0.217 7.199 7.793
64 0.376 0.216 7.200 7.793
65 1.156 0.629 0.350 2.135
66 1.147 0.626 0.345 2.118
67 1.148 0.672 0.342 2.163
68 1.165 0.622 0.347 2.133
69 0.147 0.641 0.000 0.788
70 0.148 0.637 0.000 0.785
71 0.155 0.623 0.000 0.778
72 0.155 0.623 0.000 0.778
73 0.522 0.695 0.111 1.327
--------------------------------------------------
tot 29.42 21.39 462.32 513.14
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): 6132.062
User time (sec): 4976.805
System time (sec): 1155.256
Elapsed time (sec): 6136.363
Maximum memory used (kb): 217924.
Average memory used (kb): N/A
Minor page faults: 238423
Major page faults: 0
Voluntary context switches: 3517