iterations/neb1_max1_image05_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.24 00:26:21
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 2.79 19 2.79
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 2.79 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 6 2.77 8 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 4 2.77 13 2.77 8 2.77 9 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 2.78 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 28 2.80 30 2.80
32 2.80
10 0.914 0.665 0.000- 11 2.77 5 2.77 1 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 13 2.77 15 2.77 30 2.80 21 2.80
17 2.80
12 0.164 0.665 1.000- 10 2.77 9 2.77 4 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 11 2.77 6 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 27 2.80
31 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 2.77 38 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77 30 2.77
36 2.78 10 2.79 1 2.79 11 2.80
18 0.748 0.498 0.079- 41 2.77 17 2.77 29 2.77 36 2.77 19 2.77 24 2.77 44 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 17 2.77 21 2.77 41 2.77 18 2.77 26 2.77 25 2.77
23 2.77 1 2.79 3 2.80 2 2.80
20 0.998 0.498 0.079- 24 2.76 36 2.76 34 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 19 2.77 37 2.77 30 2.77 31 2.77 17 2.77 22 2.77
39 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 27 2.77 20 2.77 23 2.77 21 2.77
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 32 2.77 26 2.77 19 2.77 46 2.77 22 2.77
39 2.77 8 2.78 2 2.79 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 0.078- 43 2.76 42 2.77 29 2.77 31 2.77 19 2.77 18 2.77 27 2.77 26 2.78
41 2.78 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 27 2.77
25 2.78 3 2.79 12 2.79 4 2.79
27 0.248 0.498 0.079- 43 2.76 22 2.77 31 2.77 20 2.77 28 2.77 25 2.77 26 2.77 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 17 2.77 27 2.77 26 2.77 30 2.77 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 18 2.77 48 2.77 25 2.77 44 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 17 2.77 28 2.77
32 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 25 2.77 21 2.77 30 2.77 29 2.78
33 2.79 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 26 2.77 48 2.77 30 2.78 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 2.78 37 2.78 27 2.78 43 2.78
31 2.79 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 2.78 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 51 2.79 20 2.79 24 2.80
36 0.831 0.581 0.157- 20 2.76 41 2.77 44 2.77 38 2.77 18 2.77 35 2.77 34 2.78 17 2.78
40 2.78 55 2.79 64 2.80 58 2.81
37 0.581 0.082 0.157- 42 2.77 30 2.77 31 2.77 40 2.77 21 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- 45 2.76 22 2.76 46 2.77 38 2.77 37 2.77 35 2.77 23 2.77 33 2.78
21 2.78 50 2.79 61 2.80 57 2.81
40 0.831 0.832 0.156- 30 2.76 17 2.77 28 2.77 47 2.77 48 2.77 37 2.77 38 2.77 34 2.78
36 2.78 55 2.79 54 2.81 56 2.81
41 0.582 0.581 0.157- 18 2.77 36 2.77 43 2.77 19 2.77 42 2.77 44 2.77 25 2.78 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 48 2.76 49 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- 39 2.76 19 2.76 23 2.76 43 2.77 46 2.77 26 2.77 47 2.77 38 2.78
41 2.78 62 2.80 63 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 40 2.77 29 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 59 2.77 61 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 0.666 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 59 2.77 61 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 0.525 0.314- 69 0.97 65 1.55 67 2.40 49 2.67 62 2.74
67 0.251 0.454 0.321- 70 0.99 68 1.56 66 2.40 51 2.72
68 0.092 0.560 0.319- 70 0.97 67 1.56 51 2.72
69 0.420 0.442 0.324- 66 0.97 65 0.98
70 0.159 0.461 0.318- 68 0.97 67 0.99
71 0.563 0.448 0.404-
72 0.306 0.576 0.415-
73 0.434 0.449 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)
0.663972850 0.665110130 0.999937310
0.414193600 0.914897580 0.999824370
0.414181000 0.665170540 0.999892410
0.164025890 0.915196380 0.999681050
0.914187470 0.414969420 0.000257670
0.914085700 0.165176920 0.999920120
0.664274920 0.414918520 0.999808630
0.164131890 0.165214930 0.000338460
0.913863490 0.915208470 0.999676940
0.913947860 0.665006060 0.000005440
0.664098070 0.914968350 0.999790730
0.163959830 0.665130340 0.999839210
0.664298470 0.164826390 0.999871840
0.414176340 0.414842790 0.999823540
0.414085300 0.164870650 0.000190060
0.164017080 0.414861900 0.000262630
0.747661430 0.748017470 0.078790670
0.747823630 0.498203010 0.078844450
0.497770620 0.748122020 0.078895000
0.998045010 0.498001160 0.079352380
0.497607500 0.998072730 0.078838940
0.247633700 0.248653070 0.079608790
0.247823740 0.998414300 0.078737210
0.998434320 0.248817380 0.079361380
0.497796400 0.498022660 0.078499780
0.247586800 0.748417140 0.078477410
0.247630550 0.498112080 0.078790390
0.997614970 0.748001680 0.078543950
0.747894800 0.248285660 0.078784260
0.747449500 0.998410770 0.078741470
0.497112350 0.248352410 0.078804890
0.997528690 0.998867960 0.078532480
0.330000550 0.331871490 0.157183020
0.081180760 0.581404550 0.156959980
0.082127890 0.332273600 0.158405930
0.830993240 0.581175230 0.156826190
0.580998250 0.081604670 0.156637180
0.581374730 0.831277060 0.156636610
0.331135790 0.080987240 0.156946170
0.831123890 0.831925130 0.156265510
0.581635470 0.580727610 0.156577240
0.581877230 0.330582690 0.156036420
0.331260890 0.582216530 0.155869330
0.832199020 0.330847150 0.156613520
0.330732610 0.831914990 0.156369200
0.081140380 0.082101280 0.156690330
0.080277180 0.832799100 0.155827290
0.831300430 0.081711300 0.156651730
0.414607270 0.414507940 0.233423630
0.415336790 0.162620540 0.235849300
0.161398950 0.415708720 0.238095630
0.665103870 0.163781460 0.236010980
0.163762860 0.667850980 0.234331860
0.914276160 0.915182240 0.235713620
0.911964450 0.666892970 0.235377830
0.664464850 0.914529130 0.235844730
0.164743110 0.162972530 0.236462720
0.912482090 0.414748980 0.236353510
0.914645150 0.164289740 0.236053190
0.665526010 0.414291450 0.235571290
0.414803420 0.914140800 0.235970640
0.415221060 0.665569290 0.235545390
0.164694570 0.914845180 0.235618080
0.664221030 0.664665140 0.236015890
0.513987950 0.365442210 0.318191320
0.422092410 0.525343550 0.314220710
0.250965630 0.453876560 0.320932450
0.091534170 0.559969600 0.318563200
0.419503680 0.442267590 0.323643940
0.158959380 0.460911840 0.318004870
0.563004760 0.447875440 0.404419250
0.306300470 0.576157090 0.415179790
0.434292040 0.449317960 0.413168050
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)
0.66397285 0.66511013 0.99993731
0.41419360 0.91489758 0.99982437
0.41418100 0.66517054 0.99989241
0.16402589 0.91519638 0.99968105
0.91418747 0.41496942 0.00025767
0.91408570 0.16517692 0.99992012
0.66427492 0.41491852 0.99980863
0.16413189 0.16521493 0.00033846
0.91386349 0.91520847 0.99967694
0.91394786 0.66500606 0.00000544
0.66409807 0.91496835 0.99979073
0.16395983 0.66513034 0.99983921
0.66429847 0.16482639 0.99987184
0.41417634 0.41484279 0.99982354
0.41408530 0.16487065 0.00019006
0.16401708 0.41486190 0.00026263
0.74766143 0.74801747 0.07879067
0.74782363 0.49820301 0.07884445
0.49777062 0.74812202 0.07889500
0.99804501 0.49800116 0.07935238
0.49760750 0.99807273 0.07883894
0.24763370 0.24865307 0.07960879
0.24782374 0.99841430 0.07873721
0.99843432 0.24881738 0.07936138
0.49779640 0.49802266 0.07849978
0.24758680 0.74841714 0.07847741
0.24763055 0.49811208 0.07879039
0.99761497 0.74800168 0.07854395
0.74789480 0.24828566 0.07878426
0.74744950 0.99841077 0.07874147
0.49711235 0.24835241 0.07880489
0.99752869 0.99886796 0.07853248
0.33000055 0.33187149 0.15718302
0.08118076 0.58140455 0.15695998
0.08212789 0.33227360 0.15840593
0.83099324 0.58117523 0.15682619
0.58099825 0.08160467 0.15663718
0.58137473 0.83127706 0.15663661
0.33113579 0.08098724 0.15694617
0.83112389 0.83192513 0.15626551
0.58163547 0.58072761 0.15657724
0.58187723 0.33058269 0.15603642
0.33126089 0.58221653 0.15586933
0.83219902 0.33084715 0.15661352
0.33073261 0.83191499 0.15636920
0.08114038 0.08210128 0.15669033
0.08027718 0.83279910 0.15582729
0.83130043 0.08171130 0.15665173
0.41460727 0.41450794 0.23342363
0.41533679 0.16262054 0.23584930
0.16139895 0.41570872 0.23809563
0.66510387 0.16378146 0.23601098
0.16376286 0.66785098 0.23433186
0.91427616 0.91518224 0.23571362
0.91196445 0.66689297 0.23537783
0.66446485 0.91452913 0.23584473
0.16474311 0.16297253 0.23646272
0.91248209 0.41474898 0.23635351
0.91464515 0.16428974 0.23605319
0.66552601 0.41429145 0.23557129
0.41480342 0.91414080 0.23597064
0.41522106 0.66556929 0.23554539
0.16469457 0.91484518 0.23561808
0.66422103 0.66466514 0.23601589
0.51398795 0.36544221 0.31819132
0.42209241 0.52534355 0.31422071
0.25096563 0.45387656 0.32093245
0.09153417 0.55996960 0.31856320
0.41950368 0.44226759 0.32364394
0.15895938 0.46091184 0.31800487
0.56300476 0.44787544 0.40441925
0.30630047 0.57615709 0.41517979
0.43429204 0.44931796 0.41316805
position of ions in cartesian coordinates (Angst):
11.04840498 6.38607942 29.05058931
9.66381166 8.78442283 29.04730814
8.27932267 6.38665945 29.04928486
6.89188373 8.78729177 29.04314434
12.43586691 3.98434418 0.00748593
11.05002643 1.58595228 29.05008990
9.66482938 3.98385546 29.04685085
2.73557446 1.58631724 0.00983308
15.20532502 8.78740785 29.04302494
13.81927593 6.38508019 0.00015805
12.43486976 8.78510233 29.04633081
5.50492281 6.38627347 29.04773927
8.27871732 1.58258666 29.04868725
6.89159170 3.98312834 29.04728402
5.50487435 1.58301162 0.00552170
4.11820701 3.98331182 0.00763003
12.43584454 7.18211730 2.28905890
11.05280893 4.78351456 2.29062134
9.66590976 7.18312114 2.29208994
13.82586933 4.78157649 2.30537793
11.04969047 9.58303210 2.29046126
4.12388579 2.38745161 2.31282726
8.28225645 9.58631169 2.28750576
12.44884781 2.38902924 2.30563940
8.27978235 4.78178292 2.28060784
6.89378283 7.18595475 2.27995794
5.50671436 4.78264149 2.28905076
15.20696684 7.18196569 2.28189109
9.66819371 2.38392391 2.28887267
13.82153757 9.58627780 2.28762952
6.88816387 2.38456482 2.28947202
16.59667488 9.59066753 2.28155786
5.49839593 3.18647634 4.56654564
4.12302985 5.58237721 4.56006579
2.75248568 3.19033721 4.60207412
12.43485439 5.58017539 4.55617887
6.89384071 0.78353025 4.55068767
11.05378593 7.98153732 4.55067111
4.12021799 0.77760197 4.55966457
13.82632236 7.98775979 4.53988976
9.66776844 5.57587755 4.54894627
8.28378302 3.17410188 4.53323414
6.90014434 5.59017347 4.52837978
11.06054162 3.17664110 4.55000029
8.27847822 7.98766243 4.54290221
1.35471957 0.78829847 4.55223181
5.50660501 7.99615125 4.52715841
9.66950697 0.78455406 4.55111038
6.89451315 3.97991326 6.78151914
5.50627612 1.56140711 6.85199071
4.09387437 3.99144259 6.91725201
8.28185419 1.57255372 6.85668790
5.51782075 6.41239579 6.80790542
15.20975484 8.78715600 6.84804887
13.80774605 6.40319743 6.83829337
12.43650142 8.78088514 6.85185794
2.72992037 1.56478675 6.86981204
12.41573754 3.98222761 6.86663922
11.05131096 1.57743399 6.85791420
9.67522396 3.97783462 6.84391385
9.66637750 8.77715658 6.85551593
8.29306416 6.39048806 6.84316139
6.89735046 8.78391971 6.84527321
11.04868974 6.38180683 6.85683055
7.72434338 3.50880685 9.24422488
7.59191178 5.04410545 9.12886909
5.29847267 4.35791252 9.32386132
4.11899350 5.37656875 9.25502889
7.10268339 4.24644856 9.40263664
4.31740833 4.42546202 9.23880806
8.72475230 4.30029254 11.74935411
6.58982047 5.53199353 12.06197374
7.30572382 4.31414295 12.00352784
--------------------------------------------------------------------------------------------------------
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 4689 (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) : 0.4219647E+04 (-0.2538358E+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] -14406.707959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010700 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151674
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400686.92323957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57841195
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00242434
eigenvalues EBANDS = 2459.94639784
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4219.64691331 eV
energy without entropy = 4219.64933765 energy(sigma->0) = 4219.64772142
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11016
total energy-change (2. order) :-0.4325535E+04 (-0.3929314E+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] -14406.707959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010700 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151674
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400686.92323957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57841195
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00341957
eigenvalues EBANDS = -1865.58731092
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.88779068 eV
energy without entropy = -105.88437111 energy(sigma->0) = -105.88665082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10224
total energy-change (2. order) :-0.3213869E+03 (-0.3005240E+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] -14406.707959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010700 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151674
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400686.92323957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57841195
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01178360
eigenvalues EBANDS = -2186.98940718
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.27468376 eV
energy without entropy = -427.28646736 energy(sigma->0) = -427.27861163
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10824
total energy-change (2. order) :-0.8451514E+01 (-0.8355125E+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] -14406.707959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010700 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151674
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400686.92323957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57841195
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01261161
eigenvalues EBANDS = -2195.44174877
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.72619735 eV
energy without entropy = -435.73880896 energy(sigma->0) = -435.73040122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11208
total energy-change (2. order) :-0.2784217E+00 (-0.2777204E+00)
number of electron 674.0000008 magnetization 69.8749128
augmentation part 188.3728885 magnetization 53.6306644
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.000144 electrons x Angstroem
Tr[quadrupol] -14406.707959
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.010700 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10041E+02 rms(broyden)= 0.10040E+02
rms(prec ) = 0.10115E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64151674
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400686.92323957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.57841195
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01285409
eigenvalues EBANDS = -2195.72041293
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.00461902 eV
energy without entropy = -436.01747312 energy(sigma->0) = -436.00890372
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9704
total energy-change (2. order) : 0.4676332E+02 (-0.1103860E+02)
number of electron 674.0000009 magnetization 67.0529140
augmentation part 199.4869352 magnetization 50.8500056
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.834405 electrons x Angstroem
Tr[quadrupol] -14394.037334
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020369 eV
added-field ion interaction 42.106153 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72342E+01 rms(broyden)= 0.72336E+01
rms(prec ) = 0.77471E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9184
0.9184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.73800142
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -399830.94264840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.15878161
PAW double counting = 52152.81102687 -50444.70466287
entropy T*S EENTRO = 0.01867418
eigenvalues EBANDS = -2961.87479736
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.24129755 eV
energy without entropy = -389.25997173 energy(sigma->0) = -389.24752228
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11391
total energy-change (2. order) :-0.4192812E+03 (-0.4481104E+02)
number of electron 674.0000007 magnetization 65.5012155
augmentation part 181.2665981 magnetization 46.5571778
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -6.600963 electrons x Angstroem
Tr[quadrupol] -14394.921832
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.274744 eV
added-field ion interaction -470.964999 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14918E+02 rms(broyden)= 0.14918E+02
rms(prec ) = 0.20088E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6144
1.0789 0.1499
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 881.41247334
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400706.33065594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.25476149
PAW double counting = 56185.95352624 -54511.27428930
entropy T*S EENTRO = 0.00910119
eigenvalues EBANDS = -1951.10177312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -808.52252910 eV
energy without entropy = -808.53163030 energy(sigma->0) = -808.52556283
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10037
total energy-change (2. order) : 0.3096358E+03 (-0.1178116E+02)
number of electron 674.0000008 magnetization 62.7186025
augmentation part 195.9261287 magnetization 50.3305836
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 2.549697 electrons x Angstroem
Tr[quadrupol] -14409.599173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.190189 eV
added-field ion interaction 136.271389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91614E+01 rms(broyden)= 0.91611E+01
rms(prec ) = 0.10355E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6322
1.4096 0.3279 0.1592
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1489.73341664
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400398.83849099
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.90533350
PAW double counting = 58154.26625632 -56504.13315674
entropy T*S EENTRO = -0.02431862
eigenvalues EBANDS = -2532.35010183
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -498.88673474 eV
energy without entropy = -498.86241611 energy(sigma->0) = -498.87862853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10170
total energy-change (2. order) : 0.8450359E+02 (-0.6760279E+01)
number of electron 674.0000008 magnetization 60.2058428
augmentation part 200.4828685 magnetization 49.1369127
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.138061 electrons x Angstroem
Tr[quadrupol] -14384.247873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000558 eV
added-field ion interaction -7.790748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56184E+01 rms(broyden)= 0.56181E+01
rms(prec ) = 0.74299E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7106
1.7031 0.6348 0.3837 0.1209
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.86091139
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -399769.41687784
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.24377600
PAW double counting = 60907.54092682 -59286.74097414
entropy T*S EENTRO = -0.01384392
eigenvalues EBANDS = -2908.41138580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.38314049 eV
energy without entropy = -414.36929657 energy(sigma->0) = -414.37852585
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10293
total energy-change (2. order) : 0.1937125E+02 (-0.4248874E+01)
number of electron 674.0000008 magnetization 58.6032910
augmentation part 199.9766746 magnetization 43.9414215
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -2.386676 electrons x Angstroem
Tr[quadrupol] -14411.031593
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.166646 eV
added-field ion interaction -106.195613 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45736E+01 rms(broyden)= 0.45733E+01
rms(prec ) = 0.65574E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6844
1.8332 0.6537 0.4265 0.3840 0.1248
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1247.28995745
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400404.74208219
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.87983566
PAW double counting = 61435.13541007 -59807.38500577
entropy T*S EENTRO = -0.01836069
eigenvalues EBANDS = -2164.72597020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.01188867 eV
energy without entropy = -394.99352799 energy(sigma->0) = -395.00576844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10276
total energy-change (2. order) : 0.1118475E+02 (-0.2303674E+01)
number of electron 674.0000008 magnetization 56.8379117
augmentation part 199.5069990 magnetization 40.3022294
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.937990 electrons x Angstroem
Tr[quadrupol] -14426.003787
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.025740 eV
added-field ion interaction -33.340181 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42630E+01 rms(broyden)= 0.42628E+01
rms(prec ) = 0.53238E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6685
2.1169 0.7119 0.4215 0.4215 0.1265 0.2127
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.28629566
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400663.43380696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.76405486
PAW double counting = 61891.92250475 -60265.37854379
entropy T*S EENTRO = -0.01860162
eigenvalues EBANDS = -1968.52336519
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.82713530 eV
energy without entropy = -383.80853368 energy(sigma->0) = -383.82093476
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10019
total energy-change (2. order) : 0.7934330E+01 (-0.8004960E+00)
number of electron 674.0000008 magnetization 55.7773994
augmentation part 200.5430549 magnetization 39.5489684
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.007331 electrons x Angstroem
Tr[quadrupol] -14417.195894
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction -0.348090 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28606E+01 rms(broyden)= 0.28596E+01
rms(prec ) = 0.36357E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6401
2.0736 0.5782 0.5782 0.4379 0.4379 0.1257 0.2490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30412544
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400452.68790166
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.28551485
PAW double counting = 62662.27220354 -61044.99181201
entropy T*S EENTRO = 0.01170765
eigenvalues EBANDS = -2192.64097024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.89280543 eV
energy without entropy = -375.90451308 energy(sigma->0) = -375.89670798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10153
total energy-change (2. order) : 0.5032340E+00 (-0.3359020E+00)
number of electron 674.0000008 magnetization 55.1478454
augmentation part 200.8957431 magnetization 39.2646681
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.311000 electrons x Angstroem
Tr[quadrupol] -14411.045397
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002830 eV
added-field ion interaction 10.126375 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23336E+01 rms(broyden)= 0.23335E+01
rms(prec ) = 0.29693E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5994
2.0807 0.5278 0.5278 0.5296 0.1259 0.3952 0.3837 0.2247
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.77576169
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400318.47445510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.99231221
PAW double counting = 62524.20116475 -60906.26411981
entropy T*S EENTRO = -0.00301467
eigenvalues EBANDS = -2336.17154745
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.38957138 eV
energy without entropy = -375.38655671 energy(sigma->0) = -375.38856649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10120
total energy-change (2. order) : 0.1199341E+01 (-0.1273489E+00)
number of electron 674.0000008 magnetization 53.7800537
augmentation part 200.9619636 magnetization 38.0310206
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.378024 electrons x Angstroem
Tr[quadrupol] -14407.632173
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004181 eV
added-field ion interaction 12.308723 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15220E+01 rms(broyden)= 0.15220E+01
rms(prec ) = 0.18035E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6225
2.1115 0.7506 0.7506 0.5567 0.4357 0.4357 0.1259 0.2432 0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.95675908
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400251.00429957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.47501348
PAW double counting = 62517.76187910 -60899.80593150
entropy T*S EENTRO = -0.01448239
eigenvalues EBANDS = -2403.11349604
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.19023083 eV
energy without entropy = -374.17574845 energy(sigma->0) = -374.18540337
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10418
total energy-change (2. order) :-0.3334101E+01 (-0.1178729E+00)
number of electron 674.0000008 magnetization 51.8103116
augmentation part 201.1041653 magnetization 36.1153079
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.527662 electrons x Angstroem
Tr[quadrupol] -14401.843715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008146 eV
added-field ion interaction 17.181024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11921E+01 rms(broyden)= 0.11920E+01
rms(prec ) = 0.12722E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6321
2.0897 0.9334 0.9334 0.5389 0.5389 0.3592 0.3592 0.1259 0.2365 0.2053
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.82509544
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400138.49134126
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.16560422
PAW double counting = 62583.22376878 -60965.91392908
entropy T*S EENTRO = -0.00863158
eigenvalues EBANDS = -2519.87922498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.52433147 eV
energy without entropy = -377.51569989 energy(sigma->0) = -377.52145428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10480
total energy-change (2. order) :-0.5303083E+01 (-0.1133143E+00)
number of electron 674.0000008 magnetization 48.7062269
augmentation part 201.0626318 magnetization 33.3482778
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.759260 electrons x Angstroem
Tr[quadrupol] -14399.697738
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016865 eV
added-field ion interaction 45.110213 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12319E+01 rms(broyden)= 0.12319E+01
rms(prec ) = 0.14384E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6619
1.8798 1.1895 1.1895 0.6764 0.6764 0.3973 0.3973 0.1259 0.3114 0.2480
0.1889
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1398.74556418
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400092.19689842
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.84914198
PAW double counting = 62571.98444756 -60953.51785570
entropy T*S EENTRO = -0.01070671
eigenvalues EBANDS = -2597.23543464
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.82741476 eV
energy without entropy = -382.81670806 energy(sigma->0) = -382.82384586
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11475
total energy-change (2. order) :-0.6211106E+01 (-0.2304675E+00)
number of electron 674.0000008 magnetization 46.5720743
augmentation part 200.6046380 magnetization 31.9331894
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.888212 electrons x Angstroem
Tr[quadrupol] -14400.254162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023080 eV
added-field ion interaction 63.372059 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94249E+00 rms(broyden)= 0.94246E+00
rms(prec ) = 0.10082E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6719
1.8285 1.8285 0.9095 0.6891 0.6891 0.5759 0.3757 0.3757 0.1259 0.2510
0.2276 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1417.00119545
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400112.41103773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.03790026
PAW double counting = 62466.49806381 -60844.71501225
entropy T*S EENTRO = -0.00323584
eigenvalues EBANDS = -2601.00072140
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.03852069 eV
energy without entropy = -389.03528485 energy(sigma->0) = -389.03744207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10533
total energy-change (2. order) :-0.3073465E+01 (-0.7969662E-01)
number of electron 674.0000008 magnetization 44.6907761
augmentation part 200.4823086 magnetization 30.4244184
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.982118 electrons x Angstroem
Tr[quadrupol] -14400.034961
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028219 eV
added-field ion interaction 73.002392 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.62907E+00 rms(broyden)= 0.62905E+00
rms(prec ) = 0.64338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6710
1.9112 1.9112 0.6621 0.6621 0.8145 0.8145 0.3998 0.3998 0.3500 0.1259
0.2458 0.2396 0.1867
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1426.62639024
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400110.20548554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.85322126
PAW double counting = 62445.06161118 -60822.38678921
entropy T*S EENTRO = -0.01003449
eigenvalues EBANDS = -2614.60522617
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.11198572 eV
energy without entropy = -392.10195123 energy(sigma->0) = -392.10864089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10434
total energy-change (2. order) :-0.2522289E+01 (-0.4081653E-01)
number of electron 674.0000008 magnetization 41.9575744
augmentation part 200.5122499 magnetization 28.2850628
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.033125 electrons x Angstroem
Tr[quadrupol] -14398.710112
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.031226 eV
added-field ion interaction 73.711294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65669E+00 rms(broyden)= 0.65668E+00
rms(prec ) = 0.72170E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7034
2.0790 2.0790 0.8744 0.8744 0.7129 0.7129 0.6151 0.4013 0.4013 0.1259
0.3071 0.2474 0.2298 0.1868
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1427.33228489
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400086.47028093
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.99561662
PAW double counting = 62462.14136458 -60839.85815220
entropy T*S EENTRO = -0.01243409
eigenvalues EBANDS = -2639.31700095
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.63427508 eV
energy without entropy = -394.62184100 energy(sigma->0) = -394.63013039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11481
total energy-change (2. order) :-0.2937743E+01 (-0.8280379E-01)
number of electron 674.0000008 magnetization 38.5622875
augmentation part 200.5265511 magnetization 25.8548395
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 1.046649 electrons x Angstroem
Tr[quadrupol] -14397.790918
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032049 eV
added-field ion interaction 71.553440 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78655E+00 rms(broyden)= 0.78654E+00
rms(prec ) = 0.92601E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7282
2.2995 2.2995 1.0643 1.0643 0.6859 0.6859 0.6485 0.3916 0.3916 0.1259
0.3327 0.2864 0.1864 0.2243 0.2368
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1425.17360743
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400072.40909565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.10768156
PAW double counting = 62449.23623374 -60827.17965507
entropy T*S EENTRO = -0.01240523
eigenvalues EBANDS = -2652.04271226
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.57201849 eV
energy without entropy = -397.55961326 energy(sigma->0) = -397.56788341
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11995
total energy-change (2. order) :-0.2883744E+01 (-0.1049607E+00)
number of electron 674.0000008 magnetization 35.0006951
augmentation part 200.4629422 magnetization 23.4777046
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.011208 electrons x Angstroem
Tr[quadrupol] -14397.732386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029915 eV
added-field ion interaction 63.096389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78796E+00 rms(broyden)= 0.78795E+00
rms(prec ) = 0.95034E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7604
2.5633 2.5633 1.2205 1.2205 0.6577 0.6577 0.5867 0.5867 0.3921 0.3921
0.3337 0.1259 0.2377 0.2377 0.1867 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.71869042
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400079.67117416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.23703781
PAW double counting = 62402.24551724 -60780.03797811
entropy T*S EENTRO = -0.01358132
eigenvalues EBANDS = -2637.48860122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.45576234 eV
energy without entropy = -400.44218102 energy(sigma->0) = -400.45123523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12140
total energy-change (2. order) :-0.2977960E+01 (-0.1042889E+00)
number of electron 674.0000008 magnetization 28.7024374
augmentation part 200.3055504 magnetization 18.5558859
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.873297 electrons x Angstroem
Tr[quadrupol] -14399.115014
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022312 eV
added-field ion interaction 51.885551 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68195E+00 rms(broyden)= 0.68194E+00
rms(prec ) = 0.81868E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8520
4.1313 2.4463 1.3823 1.3823 0.6704 0.6704 0.6713 0.6713 0.3950 0.3950
0.3956 0.1259 0.2892 0.2477 0.2290 0.1870 0.1944
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.51545592
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400113.77320209
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.08743288
PAW double counting = 62313.82160189 -60690.97856692
entropy T*S EENTRO = -0.01898401
eigenvalues EBANDS = -2593.64178655
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.43372188 eV
energy without entropy = -403.41473787 energy(sigma->0) = -403.42739388
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13154
total energy-change (2. order) :-0.4733210E+01 (-0.2291270E+00)
number of electron 674.0000008 magnetization 25.9370408
augmentation part 200.0431846 magnetization 18.3965248
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.528650 electrons x Angstroem
Tr[quadrupol] -14402.276859
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008176 eV
added-field ion interaction 28.254300 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63450E+00 rms(broyden)= 0.63449E+00
rms(prec ) = 0.76224E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8531
4.6436 2.4886 1.4156 1.4156 0.6752 0.6752 0.6543 0.6543 0.3935 0.3935
0.4386 0.1259 0.2722 0.2722 0.2257 0.2257 0.1865 0.1994
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.89834011
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400181.66902226
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.53709214
PAW double counting = 62150.12639719 -60526.24683703
entropy T*S EENTRO = -0.02431686
eigenvalues EBANDS = -2504.34291168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.16693139 eV
energy without entropy = -408.14261453 energy(sigma->0) = -408.15882577
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11544
total energy-change (2. order) :-0.1717897E+01 (-0.4295891E-01)
number of electron 674.0000008 magnetization 25.0302042
augmentation part 199.9542498 magnetization 18.7499719
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.423961 electrons x Angstroem
Tr[quadrupol] -14404.589635
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005258 eV
added-field ion interaction 36.573465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55342E+00 rms(broyden)= 0.55342E+00
rms(prec ) = 0.63795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8100
4.6308 2.4846 1.4136 1.4136 0.6750 0.6750 0.6562 0.6562 0.4410 0.3937
0.3937 0.1259 0.2741 0.2741 0.2289 0.2289 0.1866 0.1979 0.0394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.22042341
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400213.28381687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.08698433
PAW double counting = 62085.48898646 -60461.34642211
entropy T*S EENTRO = -0.02459918
eigenvalues EBANDS = -2481.58071139
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.88482836 eV
energy without entropy = -409.86022918 energy(sigma->0) = -409.87662863
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10532
total energy-change (2. order) :-0.6983841E+00 (-0.6231465E-02)
number of electron 674.0000008 magnetization 25.1509707
augmentation part 199.9407223 magnetization 19.3154508
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 0.407580 electrons x Angstroem
Tr[quadrupol] -14405.540440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004860 eV
added-field ion interaction 42.456804 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52306E+00 rms(broyden)= 0.52306E+00
rms(prec ) = 0.58760E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8114
4.6268 2.4604 1.4004 1.4004 0.6096 0.6759 0.6759 0.6518 0.6518 0.5059
0.3941 0.3941 0.1259 0.3008 0.3008 0.2365 0.2365 0.2074 0.1871 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1396.10416043
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400222.91056077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.44432926
PAW double counting = 62067.35544205 -60443.20066104
entropy T*S EENTRO = -0.02608653
eigenvalues EBANDS = -2477.90416282
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.58321241 eV
energy without entropy = -410.55712588 energy(sigma->0) = -410.57451690
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10956
total energy-change (2. order) :-0.6976297E-01 (-0.9733938E-03)
number of electron 674.0000008 magnetization 25.9260877
augmentation part 199.9404401 magnetization 20.0314396
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.434901 electrons x Angstroem
Tr[quadrupol] -14405.660689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005533 eV
added-field ion interaction 49.195489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51181E+00 rms(broyden)= 0.51181E+00
rms(prec ) = 0.56837E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8122
4.6199 2.4275 1.2333 1.3785 1.3785 0.6755 0.6755 0.6737 0.6737 0.5132
0.3963 0.3963 0.3142 0.3142 0.1259 0.2383 0.2383 0.2120 0.1863 0.1923
0.1923
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1402.84217223
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400221.79307624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.35623913
PAW double counting = 62069.58366691 -60445.43055932
entropy T*S EENTRO = -0.02677438
eigenvalues EBANDS = -2485.73897071
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65297538 eV
energy without entropy = -410.62620100 energy(sigma->0) = -410.64405059
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10513
total energy-change (2. order) : 0.2758527E+00 (-0.1565924E-02)
number of electron 674.0000008 magnetization 28.8693006
augmentation part 199.9652156 magnetization 22.5367746
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.480995 electrons x Angstroem
Tr[quadrupol] -14405.233680
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006768 eV
added-field ion interaction 55.844675 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52411E+00 rms(broyden)= 0.52411E+00
rms(prec ) = 0.59671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9160
4.8288 3.2434 2.3597 1.3675 1.3675 0.6777 0.6777 0.7601 0.7601 0.6102
0.6102 0.3961 0.3961 0.3947 0.1259 0.2908 0.2555 0.2327 0.2327 0.1944
0.1872 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1409.49012335
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400210.53849362
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.58810501
PAW double counting = 62081.29931067 -60457.17265942
entropy T*S EENTRO = -0.02601605
eigenvalues EBANDS = -2503.57181961
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.37712267 eV
energy without entropy = -410.35110662 energy(sigma->0) = -410.36845065
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14670
total energy-change (2. order) : 0.3104258E+00 (-0.1297028E-01)
number of electron 674.0000008 magnetization 32.3095076
augmentation part 200.0534705 magnetization 24.4455062
DIPCOR: dipole corrections for dipol
direction 3 min pos 283,
dipolmoment 0.000000 0.000000 0.595038 electrons x Angstroem
Tr[quadrupol] -14403.182202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010359 eV
added-field ion interaction 70.860755 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71232E+00 rms(broyden)= 0.71231E+00
rms(prec ) = 0.88208E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9662
4.8323 4.8693 2.3736 1.3755 1.3755 0.8279 0.8279 0.6732 0.6732 0.5875
0.5875 0.3963 0.3963 0.4287 0.1259 0.2977 0.2977 0.2405 0.2405 0.2316
0.1915 0.1882 0.1834
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.50261268
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400166.13984187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.15756980
PAW double counting = 62103.62274508 -60479.70749740
entropy T*S EENTRO = -0.02300535
eigenvalues EBANDS = -2563.03360675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.06669683 eV
energy without entropy = -410.04369147 energy(sigma->0) = -410.05902838
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14387
total energy-change (2. order) : 0.1008062E+01 (-0.1071138E-01)
number of electron 674.0000008 magnetization 31.8371591
augmentation part 200.0895346 magnetization 22.4224750
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.649328 electrons x Angstroem
Tr[quadrupol] -14400.145541
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012335 eV
added-field ion interaction 54.077611 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81495E+00 rms(broyden)= 0.81494E+00
rms(prec ) = 0.10361E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9304
4.9281 4.8570 2.3767 1.3757 1.3757 0.8269 0.8269 0.6730 0.6730 0.5869
0.5869 0.3963 0.3963 0.4299 0.1259 0.2978 0.2978 0.2408 0.2408 0.2311
0.1913 0.1884 0.1836 0.0232
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.71749230
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400132.08059285
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.50344229
PAW double counting = 62130.01647108 -60506.12501387
entropy T*S EENTRO = -0.01483024
eigenvalues EBANDS = -2580.62993070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.05863499 eV
energy without entropy = -409.04380475 energy(sigma->0) = -409.05369158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10424
total energy-change (2. order) : 0.9644954E-01 (-0.4486428E-03)
number of electron 674.0000008 magnetization 26.0545708
augmentation part 200.0871366 magnetization 16.8214720
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.589453 electrons x Angstroem
Tr[quadrupol] -14399.819683
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010165 eV
added-field ion interaction 38.538852 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84763E+00 rms(broyden)= 0.84763E+00
rms(prec ) = 0.10878E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8903
5.5325 2.3560 1.9034 1.9034 1.3963 1.3963 0.8685 0.8685 0.6716 0.6716
0.6324 0.5050 0.5050 0.3959 0.3959 0.1259 0.3178 0.3178 0.2453 0.2453
0.2289 0.2123 0.1937 0.1872 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.18090349
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400135.51067744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.63666954
PAW double counting = 62126.44643614 -60502.55914148
entropy T*S EENTRO = -0.01868697
eigenvalues EBANDS = -2561.69201574
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.96218545 eV
energy without entropy = -408.94349849 energy(sigma->0) = -408.95595647
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16261
total energy-change (2. order) :-0.8478714E+00 (-0.2916756E-01)
number of electron 674.0000008 magnetization 18.0821646
augmentation part 200.0161490 magnetization 11.4940167
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.436046 electrons x Angstroem
Tr[quadrupol] -14404.106618
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005563 eV
added-field ion interaction 40.218014 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65772E+00 rms(broyden)= 0.65770E+00
rms(prec ) = 0.77506E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0070
6.7090 2.9862 2.9862 2.3454 1.4085 1.4085 0.9662 0.9662 0.6700 0.6700
0.5776 0.5776 0.5124 0.3962 0.3962 0.3889 0.1259 0.3332 0.2945 0.2478
0.2331 0.2331 0.1939 0.1860 0.1851 0.1851
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.86466779
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400196.65999657
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.36716862
PAW double counting = 62076.60649682 -60452.76189311
entropy T*S EENTRO = -0.02333745
eigenvalues EBANDS = -2501.75748994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.81005684 eV
energy without entropy = -409.78671939 energy(sigma->0) = -409.80227769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16872
total energy-change (2. order) :-0.1708138E+01 (-0.4076011E-01)
number of electron 674.0000008 magnetization 7.5911348
augmentation part 199.9433798 magnetization 4.6559210
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.078510 electrons x Angstroem
Tr[quadrupol] -14408.413103
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction 3.961810 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58582E+00 rms(broyden)= 0.58579E+00
rms(prec ) = 0.60012E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0537
7.9436 3.3755 3.3755 2.3200 1.4101 1.4101 0.9859 0.9859 0.6702 0.6702
0.5886 0.5886 0.4528 0.3969 0.3969 0.3635 0.3635 0.1259 0.2811 0.2811
0.2374 0.2374 0.2238 0.2017 0.1957 0.1871 0.1810
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.61384672
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400273.22529398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.54086440
PAW double counting = 61997.05558281 -60373.18954510
entropy T*S EENTRO = 0.00084415
eigenvalues EBANDS = -2388.86882054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.51819453 eV
energy without entropy = -411.51903868 energy(sigma->0) = -411.51847591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17209
total energy-change (2. order) :-0.1308327E+01 (-0.4746986E-01)
number of electron 674.0000008 magnetization 4.4507218
augmentation part 199.9630133 magnetization 3.3161441
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.251662 electrons x Angstroem
Tr[quadrupol] -14413.941041
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001853 eV
added-field ion interaction -9.696019 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47534E+00 rms(broyden)= 0.47532E+00
rms(prec ) = 0.51321E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0870
10.3796 2.9038 2.9038 2.1977 1.4803 1.4803 0.8690 0.8690 0.6676 0.6676
0.6582 0.5743 0.5743 0.4349 0.4349 0.3944 0.3944 0.3704 0.1259 0.3000
0.2901 0.2462 0.2336 0.2336 0.1822 0.1933 0.1887 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.95434433
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400353.17862683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.39104808
PAW double counting = 61899.91079625 -60276.14059238
entropy T*S EENTRO = 0.00431144
eigenvalues EBANDS = -2295.32212927
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.82652138 eV
energy without entropy = -412.83083282 energy(sigma->0) = -412.82795853
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16123
total energy-change (2. order) :-0.1686481E+01 (-0.2817470E-01)
number of electron 674.0000008 magnetization 6.8810981
augmentation part 199.9319171 magnetization 6.4220851
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.455359 electrons x Angstroem
Tr[quadrupol] -14415.924096
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006066 eV
added-field ion interaction -31.130301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43069E+00 rms(broyden)= 0.43068E+00
rms(prec ) = 0.47687E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0965
11.1044 2.7825 2.7825 2.1589 1.5562 1.5562 0.8804 0.8804 0.6834 0.6834
0.6701 0.6701 0.6528 0.5515 0.5515 0.3957 0.3957 0.3947 0.1259 0.3193
0.3006 0.2461 0.2424 0.2306 0.2306 0.1817 0.1875 0.1919 0.1919
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.51584906
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400391.00117592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.05270135
PAW double counting = 61902.77102444 -60279.33823244
entropy T*S EENTRO = 0.00492431
eigenvalues EBANDS = -2236.07242006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.51300226 eV
energy without entropy = -414.51792657 energy(sigma->0) = -414.51464370
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15380
total energy-change (2. order) :-0.6570812E+00 (-0.1131161E-01)
number of electron 674.0000008 magnetization 6.2504778
augmentation part 199.9005598 magnetization 5.3580686
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.418363 electrons x Angstroem
Tr[quadrupol] -14415.182544
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005121 eV
added-field ion interaction -34.842294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40968E+00 rms(broyden)= 0.40968E+00
rms(prec ) = 0.46924E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1690
13.2993 2.9251 2.9251 2.0363 1.6794 1.6794 1.0082 1.0082 0.7984 0.7984
0.6726 0.6726 0.5431 0.5431 0.4833 0.4833 0.3961 0.3961 0.3683 0.1259
0.2935 0.2935 0.2460 0.2326 0.2326 0.1913 0.1896 0.1877 0.1829 0.1786
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1318.80480216
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400383.87532594
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.49887466
PAW double counting = 61939.11895404 -60315.83479336
entropy T*S EENTRO = 0.00663694
eigenvalues EBANDS = -2239.44355898
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.17008348 eV
energy without entropy = -415.17672042 energy(sigma->0) = -415.17229579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15610
total energy-change (2. order) :-0.6492399E+00 (-0.1473211E-01)
number of electron 674.0000008 magnetization 4.1515166
augmentation part 199.9168120 magnetization 3.3696074
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.530499 electrons x Angstroem
Tr[quadrupol] -14416.042245
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008233 eV
added-field ion interaction -47.346884 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35825E+00 rms(broyden)= 0.35824E+00
rms(prec ) = 0.42606E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
15.6834 2.8425 2.8425 1.9139 1.9139 1.7109 1.1102 1.1102 0.8273 0.8273
0.6711 0.6711 0.5591 0.5591 0.5019 0.5019 0.3955 0.3955 0.4211 0.1259
0.3364 0.3025 0.2773 0.2462 0.2327 0.2327 0.1927 0.1879 0.1904 0.1821
0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.29709960
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400393.24315003
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.83578560
PAW double counting = 61959.94249759 -60337.15194193
entropy T*S EENTRO = 0.00900162
eigenvalues EBANDS = -2217.06294285
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81932340 eV
energy without entropy = -415.82832503 energy(sigma->0) = -415.82232395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14356
total energy-change (2. order) :-0.3509015E+00 (-0.6046290E-02)
number of electron 674.0000008 magnetization 2.3234812
augmentation part 199.9666469 magnetization 1.8542295
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.633119 electrons x Angstroem
Tr[quadrupol] -14416.754805
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011727 eV
added-field ion interaction -58.394729 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27279E+00 rms(broyden)= 0.27279E+00
rms(prec ) = 0.32015E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3008
18.4060 2.6456 2.6456 2.1634 2.1634 1.5495 1.2684 1.2684 0.8193 0.8193
0.6714 0.6714 0.6383 0.6383 0.5442 0.4758 0.4758 0.3947 0.3947 0.3694
0.1259 0.2966 0.2966 0.2505 0.2451 0.2320 0.2320 0.1876 0.1919 0.1919
0.1820 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1295.24576078
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400396.45081466
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.32491334
PAW double counting = 61970.44152925 -60348.14743887
entropy T*S EENTRO = 0.00360897
eigenvalues EBANDS = -2202.14211067
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.17022487 eV
energy without entropy = -416.17383384 energy(sigma->0) = -416.17142786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13237
total energy-change (2. order) :-0.3112741E+00 (-0.3389196E-02)
number of electron 674.0000008 magnetization 1.8715145
augmentation part 200.0157008 magnetization 1.7477831
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.695128 electrons x Angstroem
Tr[quadrupol] -14417.375206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014136 eV
added-field ion interaction -62.039950 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21362E+00 rms(broyden)= 0.21361E+00
rms(prec ) = 0.25611E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3310
19.9106 2.6009 2.6009 2.2367 2.2367 1.6492 1.3485 1.3485 0.8121 0.8121
0.6717 0.6717 0.6677 0.6677 0.5467 0.5068 0.5068 0.3955 0.3955 0.4081
0.1259 0.3321 0.3032 0.2983 0.2478 0.2340 0.2340 0.2295 0.1877 0.1922
0.1922 0.1820 0.1694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.59813042
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400389.97082510
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.84297569
PAW double counting = 61985.58007119 -60363.71610279
entropy T*S EENTRO = 0.00347853
eigenvalues EBANDS = -2204.37355393
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48149901 eV
energy without entropy = -416.48497753 energy(sigma->0) = -416.48265852
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11888
total energy-change (2. order) :-0.1956521E+00 (-0.1408960E-02)
number of electron 674.0000008 magnetization 1.8688446
augmentation part 200.0452304 magnetization 1.8239246
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.692001 electrons x Angstroem
Tr[quadrupol] -14417.445803
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014009 eV
added-field ion interaction -59.696242 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23565E+00 rms(broyden)= 0.23565E+00
rms(prec ) = 0.29663E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3275
20.4861 2.6069 2.6069 2.2686 2.2686 1.7232 1.3900 1.3900 0.8007 0.8007
0.6726 0.6726 0.6855 0.6855 0.5755 0.5755 0.4775 0.4775 0.3959 0.3959
0.3534 0.1259 0.3167 0.2990 0.2589 0.2440 0.2329 0.2329 0.1818 0.1875
0.1919 0.1919 0.1929 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1293.94196547
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400378.31881529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.57273900
PAW double counting = 61992.17112736 -60370.42607853
entropy T*S EENTRO = 0.00407062
eigenvalues EBANDS = -2218.17648672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.67715109 eV
energy without entropy = -416.68122171 energy(sigma->0) = -416.67850796
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11056
total energy-change (2. order) : 0.3657058E-01 (-0.7637341E-03)
number of electron 674.0000008 magnetization 2.0342116
augmentation part 200.0670696 magnetization 1.9820492
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.660505 electrons x Angstroem
Tr[quadrupol] -14417.084395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012763 eV
added-field ion interaction -56.979164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22952E+00 rms(broyden)= 0.22952E+00
rms(prec ) = 0.29881E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3283
20.8330 2.6175 2.6175 2.4145 2.4145 1.6338 1.4262 1.4262 0.9254 0.9254
0.7254 0.7254 0.6745 0.6745 0.6001 0.6001 0.4821 0.4821 0.3954 0.3954
0.3990 0.3546 0.1259 0.2916 0.2916 0.2466 0.2345 0.2345 0.2290 0.1922
0.1922 0.1876 0.1820 0.1721 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1296.66028941
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400363.77218834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.54102310
PAW double counting = 61996.81226666 -60375.11778304
entropy T*S EENTRO = 0.00207444
eigenvalues EBANDS = -2235.32058972
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64058051 eV
energy without entropy = -416.64265495 energy(sigma->0) = -416.64127199
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11736
total energy-change (2. order) : 0.6138283E-02 (-0.1241672E-02)
number of electron 674.0000008 magnetization 2.3573651
augmentation part 200.1031153 magnetization 2.2467661
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.593131 electrons x Angstroem
Tr[quadrupol] -14416.127914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010292 eV
added-field ion interaction -49.397406 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18594E+00 rms(broyden)= 0.18594E+00
rms(prec ) = 0.23996E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3229
20.9333 2.6225 2.6225 2.5373 2.5373 1.6199 1.4018 1.4018 1.1133 1.1133
0.7542 0.7542 0.6720 0.6720 0.6016 0.6016 0.4877 0.4877 0.4792 0.3950
0.3950 0.3651 0.1259 0.3076 0.2957 0.2957 0.2469 0.2335 0.2335 0.2288
0.1877 0.1922 0.1922 0.1820 0.1702 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.24451852
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400332.24474678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.39320160
PAW double counting = 62008.60265515 -60387.02630953
entropy T*S EENTRO = 0.00286422
eigenvalues EBANDS = -2274.16095239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.63444222 eV
energy without entropy = -416.63730644 energy(sigma->0) = -416.63539696
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11730
total energy-change (2. order) :-0.1045132E+00 (-0.1101923E-02)
number of electron 674.0000008 magnetization 2.6334074
augmentation part 200.1312541 magnetization 2.4201593
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.513222 electrons x Angstroem
Tr[quadrupol] -14414.940657
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007706 eV
added-field ion interaction -41.211132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14464E+00 rms(broyden)= 0.14464E+00
rms(prec ) = 0.17650E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3057
20.9223 2.6158 2.6158 2.5728 2.5728 1.9033 1.3211 1.3211 1.2045 1.2045
0.7653 0.7653 0.6714 0.6714 0.5967 0.5967 0.4973 0.4973 0.4881 0.3951
0.3951 0.3632 0.1259 0.3176 0.3176 0.2947 0.2705 0.2459 0.2336 0.2336
0.2272 0.1876 0.1922 0.1922 0.1819 0.1701 0.1647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.43337921
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400298.62659274
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.15337889
PAW double counting = 62017.93390009 -60396.40894412
entropy T*S EENTRO = 0.00224316
eigenvalues EBANDS = -2315.78064689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.73895541 eV
energy without entropy = -416.74119856 energy(sigma->0) = -416.73970313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11564
total energy-change (2. order) :-0.1479258E+00 (-0.9615283E-03)
number of electron 674.0000008 magnetization 2.6923487
augmentation part 200.1547529 magnetization 2.3842494
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.419680 electrons x Angstroem
Tr[quadrupol] -14413.925911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005153 eV
added-field ion interaction -24.934594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11212E+00 rms(broyden)= 0.11211E+00
rms(prec ) = 0.12472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3034
21.0145 2.5945 2.5945 2.6716 2.6716 2.1176 1.3157 1.3157 1.2339 1.2339
0.7710 0.7710 0.6712 0.6712 0.6104 0.6104 0.5692 0.5692 0.4891 0.4891
0.3953 0.3953 0.3976 0.3513 0.1259 0.2939 0.2939 0.2637 0.2463 0.2331
0.2331 0.2277 0.1877 0.1922 0.1922 0.1819 0.1701 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1328.71246941
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400262.55602812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.88126745
PAW double counting = 62022.97182662 -60401.44299292
entropy T*S EENTRO = 0.00276914
eigenvalues EBANDS = -2368.01051980
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88688123 eV
energy without entropy = -416.88965037 energy(sigma->0) = -416.88780428
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10805
total energy-change (2. order) :-0.1618613E+00 (-0.4403795E-03)
number of electron 674.0000008 magnetization 2.5334655
augmentation part 200.1720162 magnetization 2.1815338
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.345192 electrons x Angstroem
Tr[quadrupol] -14413.003138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003486 eV
added-field ion interaction -17.419236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97651E-01 rms(broyden)= 0.97650E-01
rms(prec ) = 0.10340E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3157
21.3326 2.9705 2.9705 2.5784 2.5784 2.0065 1.4203 1.4203 1.2211 1.2211
0.8381 0.8381 0.7459 0.7459 0.6728 0.6728 0.5863 0.5863 0.5034 0.5034
0.3953 0.3953 0.4375 0.3596 0.1259 0.3163 0.2953 0.2953 0.2528 0.2453
0.2332 0.2332 0.2270 0.1877 0.1922 0.1922 0.1819 0.1701 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.22949490
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400238.27901468
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64030011
PAW double counting = 62025.07049178 -60403.54108082
entropy T*S EENTRO = 0.00287360
eigenvalues EBANDS = -2399.72613446
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.04874257 eV
energy without entropy = -417.05161618 energy(sigma->0) = -417.04970044
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11514
total energy-change (2. order) :-0.1310414E+00 (-0.6819669E-03)
number of electron 674.0000008 magnetization 1.9993123
augmentation part 200.1954511 magnetization 1.6403472
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.256846 electrons x Angstroem
Tr[quadrupol] -14411.579965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001930 eV
added-field ion interaction -12.961067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82288E-01 rms(broyden)= 0.82286E-01
rms(prec ) = 0.84244E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3284
21.6711 3.1557 3.1557 2.5794 2.5794 1.7882 1.7882 1.6430 1.2189 1.2189
0.9752 0.9752 0.7577 0.7577 0.6723 0.6723 0.5980 0.5980 0.5393 0.5068
0.5068 0.3952 0.3952 0.3636 0.3454 0.1259 0.2993 0.2993 0.2816 0.2482
0.2421 0.2330 0.2330 0.2274 0.1922 0.1922 0.1877 0.1819 0.1701 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.68922007
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400206.30037974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.40389836
PAW double counting = 62031.04538886 -60409.56740541
entropy T*S EENTRO = 0.00273087
eigenvalues EBANDS = -2436.00756400
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.17978398 eV
energy without entropy = -417.18251485 energy(sigma->0) = -417.18069427
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11030
total energy-change (2. order) :-0.7292957E-01 (-0.4559166E-03)
number of electron 674.0000008 magnetization 1.1882276
augmentation part 200.2065483 magnetization 0.9082722
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.191763 electrons x Angstroem
Tr[quadrupol] -14410.556021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001076 eV
added-field ion interaction -9.676851 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59619E-01 rms(broyden)= 0.59618E-01
rms(prec ) = 0.61306E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3439
21.9031 3.3000 3.3000 2.5873 2.5873 2.1906 2.1906 1.5106 1.3020 1.3020
1.0229 1.0229 0.7601 0.7601 0.6724 0.6724 0.6003 0.6003 0.6036 0.5059
0.5059 0.3952 0.3952 0.4222 0.3796 0.3430 0.1259 0.2961 0.2961 0.2760
0.2474 0.2396 0.2331 0.2331 0.2266 0.1877 0.1922 0.1922 0.1819 0.1701
0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.97428938
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400183.40011469
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26291676
PAW double counting = 62036.98298057 -60415.55388985
entropy T*S EENTRO = 0.00188591
eigenvalues EBANDS = -2462.07510863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25271356 eV
energy without entropy = -417.25459946 energy(sigma->0) = -417.25334219
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11625
total energy-change (2. order) :-0.5601634E-01 (-0.6534346E-03)
number of electron 674.0000008 magnetization 0.6838936
augmentation part 200.2150844 magnetization 0.5429924
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.118894 electrons x Angstroem
Tr[quadrupol] -14409.500800
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000414 eV
added-field ion interaction -3.871274 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42875E-01 rms(broyden)= 0.42872E-01
rms(prec ) = 0.49636E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3607
22.1707 4.1044 2.5899 2.5899 2.7140 2.7140 2.3013 1.4669 1.3609 1.3609
1.1146 1.1146 0.7613 0.7613 0.6723 0.6723 0.7722 0.6043 0.6043 0.5826
0.5061 0.5061 0.3952 0.3952 0.3717 0.3675 0.1259 0.3243 0.2948 0.2948
0.2677 0.2471 0.2382 0.2332 0.2332 0.2269 0.1922 0.1922 0.1877 0.1819
0.1701 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.78052956
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400156.85935029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.14363608
PAW double counting = 62043.59293947 -60422.20981425
entropy T*S EENTRO = 0.00151588
eigenvalues EBANDS = -2494.31251334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.30872990 eV
energy without entropy = -417.31024578 energy(sigma->0) = -417.30923519
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11560
total energy-change (2. order) :-0.1057135E+00 (-0.6262022E-03)
number of electron 674.0000008 magnetization 0.5041907
augmentation part 200.2243388 magnetization 0.4460714
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.086274 electrons x Angstroem
Tr[quadrupol] -14408.661826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -2.551727 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42184E-01 rms(broyden)= 0.42183E-01
rms(prec ) = 0.51452E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3716
22.3208 5.3739 2.5901 2.5901 2.6316 2.6316 2.1206 1.3679 1.3679 1.3504
1.3504 1.0593 1.0593 0.7610 0.7610 0.6723 0.6723 0.6004 0.6004 0.5944
0.5055 0.5055 0.3952 0.3952 0.4293 0.3757 0.1259 0.3436 0.3108 0.2936
0.2936 0.2610 0.2472 0.2370 0.2332 0.2332 0.2268 0.1877 0.1922 0.1922
0.1819 0.1701 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.10027164
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400138.29546713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.00494923
PAW double counting = 62044.87887418 -60423.51074782
entropy T*S EENTRO = 0.00123069
eigenvalues EBANDS = -2514.14788121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41444342 eV
energy without entropy = -417.41567411 energy(sigma->0) = -417.41485365
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11627
total energy-change (2. order) :-0.6885015E-01 (-0.5936246E-03)
number of electron 674.0000008 magnetization 0.4081646
augmentation part 200.2306204 magnetization 0.3706374
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.058065 electrons x Angstroem
Tr[quadrupol] -14407.873916
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -1.717393 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27178E-01 rms(broyden)= 0.27177E-01
rms(prec ) = 0.29869E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3925
22.4488 6.6032 2.5913 2.5913 2.5144 2.5144 2.3688 1.5797 1.5797 1.3166
1.3166 1.0693 1.0693 0.7609 0.7609 0.6723 0.6723 0.6143 0.6143 0.6108
0.6108 0.5051 0.5051 0.3952 0.3952 0.3793 0.3653 0.1259 0.3342 0.2962
0.2962 0.2772 0.2529 0.2466 0.2335 0.2335 0.2354 0.2267 0.1922 0.1922
0.1877 0.1819 0.1701 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.93472528
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400122.30102540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91439839
PAW double counting = 62048.73399081 -60427.38637440
entropy T*S EENTRO = 0.00133952
eigenvalues EBANDS = -2530.93467478
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.48329357 eV
energy without entropy = -417.48463309 energy(sigma->0) = -417.48374007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11604
total energy-change (2. order) :-0.6869255E-01 (-0.5031461E-03)
number of electron 674.0000008 magnetization 0.1066006
augmentation part 200.2283738 magnetization 0.0751533
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.028197 electrons x Angstroem
Tr[quadrupol] -14407.067269
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000023 eV
added-field ion interaction -2.011791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25324E-01 rms(broyden)= 0.25323E-01
rms(prec ) = 0.27849E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4103
22.7444 6.2161 2.5544 2.5544 2.8081 2.1282 1.7563 1.7563 1.1695 1.1695
0.7392 0.7392 0.7192 0.7192 0.6319 0.6319 0.5880 0.5880 0.5529 0.5529
0.4646 0.0936 0.3712 0.3712 0.3375 0.3217 0.2893 0.2893 0.2733 0.1645
0.1698 0.1816 0.1875 0.1995 0.1945 0.2264 0.2314 0.2355 0.2430 0.2469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.64040262
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400110.81120696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84584964
PAW double counting = 62055.14806559 -60433.81719389
entropy T*S EENTRO = 0.00104053
eigenvalues EBANDS = -2542.11327064
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55198611 eV
energy without entropy = -417.55302664 energy(sigma->0) = -417.55233296
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11410
total energy-change (2. order) :-0.2905692E-01 (-0.3011202E-03)
number of electron 674.0000008 magnetization 0.0613235
augmentation part 200.2155305 magnetization 0.0897155
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.058400 electrons x Angstroem
Tr[quadrupol] -14407.044034
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000100 eV
added-field ion interaction -5.386451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18512E-01 rms(broyden)= 0.18510E-01
rms(prec ) = 0.20071E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4435
22.6381 8.1297 2.5664 2.5664 2.8400 1.8949 1.8949 1.9033 1.2377 1.2377
0.7393 0.7393 0.8541 0.7641 0.6658 0.6658 0.5776 0.5776 0.6339 0.5920
0.4918 0.0947 0.4028 0.3674 0.3400 0.3390 0.3045 0.2903 0.2903 0.1645
0.1698 0.1816 0.1875 0.1945 0.1998 0.2677 0.2265 0.2310 0.2350 0.2424
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.26566565
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400115.99671112
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84680840
PAW double counting = 62049.48867273 -60428.10139210
entropy T*S EENTRO = 0.00122163
eigenvalues EBANDS = -2533.63963522
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.58104303 eV
energy without entropy = -417.58226467 energy(sigma->0) = -417.58145025
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11655
total energy-change (2. order) :-0.5515041E-01 (-0.3199822E-03)
number of electron 674.0000008 magnetization -0.0775828
augmentation part 200.2116114 magnetization -0.0536103
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.044872 electrons x Angstroem
Tr[quadrupol] -14406.693381
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000059 eV
added-field ion interaction -2.933736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13137E-01 rms(broyden)= 0.13137E-01
rms(prec ) = 0.14313E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4615
22.8348 9.1154 2.5532 2.5532 2.8626 1.9847 1.9847 1.7602 1.3220 1.3220
1.0665 0.7377 0.7377 0.7792 0.7792 0.6525 0.6525 0.5868 0.5868 0.5674
0.4946 0.4946 0.1031 0.3865 0.3631 0.3446 0.3295 0.3052 0.2892 0.2892
0.1645 0.1699 0.1812 0.1875 0.1945 0.2002 0.2682 0.2260 0.2310 0.2352
0.2452 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.71842223
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400108.32643330
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.79267775
PAW double counting = 62050.20635070 -60428.80284639
entropy T*S EENTRO = 0.00118936
eigenvalues EBANDS = -2543.77988078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.63619344 eV
energy without entropy = -417.63738280 energy(sigma->0) = -417.63658989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11036
total energy-change (2. order) :-0.3722910E-01 (-0.1175823E-03)
number of electron 674.0000008 magnetization -0.1257730
augmentation part 200.2114470 magnetization -0.0821126
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.058192 electrons x Angstroem
Tr[quadrupol] -14406.646263
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction -2.936499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15854E-01 rms(broyden)= 0.15853E-01
rms(prec ) = 0.20616E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4682
22.9177 9.7620 2.5519 2.5519 2.8923 2.1152 2.1152 1.5942 1.5942 1.2537
1.2537 0.7381 0.7381 0.8510 0.7746 0.5968 0.5968 0.6436 0.6436 0.5456
0.5372 0.5372 0.1053 0.3938 0.3732 0.3732 0.3338 0.3251 0.3012 0.2890
0.2890 0.1645 0.1699 0.1809 0.1875 0.1945 0.2005 0.2674 0.2259 0.2309
0.2352 0.2453 0.2423
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.71561835
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400106.83319834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75721435
PAW double counting = 62047.63625048 -60426.22399573
entropy T*S EENTRO = 0.00119023
eigenvalues EBANDS = -2545.28082889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.67342254 eV
energy without entropy = -417.67461277 energy(sigma->0) = -417.67381928
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10935
total energy-change (2. order) :-0.4453608E-01 (-0.6768709E-04)
number of electron 674.0000008 magnetization -0.0778953
augmentation part 200.2125367 magnetization -0.0314495
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.067789 electrons x Angstroem
Tr[quadrupol] -14406.507603
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000134 eV
added-field ion interaction -5.241132 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14844E-01 rms(broyden)= 0.14844E-01
rms(prec ) = 0.19383E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4875
22.7415 10.7604 2.5569 2.5569 2.9188 2.2731 2.2731 1.7730 1.7730 1.2418
1.2418 0.7345 0.7345 0.9056 0.9056 0.5917 0.5917 0.6259 0.6259 0.6693
0.6187 0.5319 0.5319 0.1014 0.3916 0.3682 0.3517 0.1645 0.1697 0.1818
0.1875 0.1966 0.1966 0.3245 0.3219 0.2921 0.2889 0.2889 0.2669 0.2260
0.2313 0.2349 0.2451 0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.41095032
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400107.08977489
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71442401
PAW double counting = 62045.15582313 -60423.74033705
entropy T*S EENTRO = 0.00126224
eigenvalues EBANDS = -2542.72463338
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71795862 eV
energy without entropy = -417.71922086 energy(sigma->0) = -417.71837936
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11386
total energy-change (2. order) :-0.5170984E-01 (-0.6235931E-04)
number of electron 674.0000008 magnetization -0.1357447
augmentation part 200.2123250 magnetization -0.1064260
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.084483 electrons x Angstroem
Tr[quadrupol] -14406.588609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction -5.271462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16051E-01 rms(broyden)= 0.16050E-01
rms(prec ) = 0.22880E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3782
19.8061 7.0043 2.6050 2.6050 2.2659 2.1802 2.1802 1.5365 1.5365 1.1470
1.1470 0.6796 0.6796 0.8125 0.8125 0.7476 0.6216 0.6216 0.5033 0.4998
0.0887 0.3997 0.3780 0.3780 0.3504 0.1646 0.1696 0.1817 0.1926 0.2017
0.3131 0.3042 0.2159 0.2861 0.2861 0.2719 0.2283 0.2342 0.2491 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.38054609
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400108.24944372
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.66608699
PAW double counting = 62043.97623047 -60422.56118292
entropy T*S EENTRO = 0.00125327
eigenvalues EBANDS = -2541.53748563
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76966846 eV
energy without entropy = -417.77092172 energy(sigma->0) = -417.77008621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10600
total energy-change (2. order) : 0.1415256E-01 (-0.2542701E-04)
number of electron 674.0000008 magnetization -0.0515274
augmentation part 200.2126764 magnetization -0.0094908
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.092398 electrons x Angstroem
Tr[quadrupol] -14406.837610
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000250 eV
added-field ion interaction -4.938301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.97919E-02 rms(broyden)= 0.97913E-02
rms(prec ) = 0.10747E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4202
19.7891 8.9787 2.6289 2.6289 2.5563 2.5563 1.9712 1.6284 1.6284 1.1593
1.1593 0.6818 0.6818 0.8222 0.8222 0.7691 0.6108 0.6108 0.5149 0.5022
0.0708 0.4448 0.4021 0.3714 0.3714 0.3502 0.1645 0.1697 0.1826 0.1941
0.1941 0.3067 0.3023 0.2854 0.2854 0.2689 0.2156 0.2458 0.2406 0.2336
0.2273
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.71366586
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400111.94436191
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.68124539
PAW double counting = 62043.55925485 -60422.15010046
entropy T*S EENTRO = 0.00126108
eigenvalues EBANDS = -2538.17080769
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75551589 eV
energy without entropy = -417.75677697 energy(sigma->0) = -417.75593625
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11413
total energy-change (2. order) :-0.3642156E-01 (-0.4121663E-04)
number of electron 674.0000008 magnetization -0.0199504
augmentation part 200.2112075 magnetization -0.0008747
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.102695 electrons x Angstroem
Tr[quadrupol] -14406.803162
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000309 eV
added-field ion interaction -5.488623 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79859E-02 rms(broyden)= 0.79856E-02
rms(prec ) = 0.11223E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4196
19.7569 9.5422 2.6380 2.6380 2.6286 2.6286 2.0894 1.6663 1.6663 1.1903
1.1903 0.8357 0.8357 0.6775 0.6775 0.7714 0.6149 0.6149 0.5340 0.5340
0.5043 0.0706 0.4017 0.3784 0.3577 0.3577 0.3273 0.1645 0.1697 0.1824
0.2054 0.1945 0.1968 0.3078 0.2950 0.2826 0.2804 0.2688 0.2271 0.2458
0.2334 0.2402
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.16328463
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400112.19835074
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.65074258
PAW double counting = 62043.57563120 -60422.16556050
entropy T*S EENTRO = 0.00123151
eigenvalues EBANDS = -2537.37324312
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79193745 eV
energy without entropy = -417.79316896 energy(sigma->0) = -417.79234795
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9965
total energy-change (2. order) :-0.7894112E-02 (-0.1394350E-04)
number of electron 674.0000008 magnetization -0.0266342
augmentation part 200.2112769 magnetization -0.0165133
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.109744 electrons x Angstroem
Tr[quadrupol] -14406.860984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000352 eV
added-field ion interaction -6.192833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35371E-02 rms(broyden)= 0.35367E-02
rms(prec ) = 0.44187E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4110
19.7653 9.7080 2.6416 2.6416 2.6256 2.6256 2.1478 1.6824 1.6824 1.1062
1.1062 1.0456 1.0456 0.6607 0.6607 0.7653 0.6330 0.6330 0.6503 0.5672
0.5115 0.0696 0.3993 0.3993 0.3796 0.3796 0.3465 0.1645 0.1697 0.1841
0.1898 0.1952 0.2110 0.3072 0.3072 0.2958 0.2842 0.2691 0.2691 0.2460
0.2271 0.2403 0.2337
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.45903123
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400113.83960736
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64619232
PAW double counting = 62042.94394643 -60421.53163242
entropy T*S EENTRO = 0.00127341
eigenvalues EBANDS = -2535.03336217
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79983156 eV
energy without entropy = -417.80110498 energy(sigma->0) = -417.80025603
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8737
total energy-change (2. order) :-0.2421895E-02 (-0.6155655E-05)
number of electron 674.0000008 magnetization -0.0138717
augmentation part 200.2117499 magnetization -0.0047084
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.114108 electrons x Angstroem
Tr[quadrupol] -14406.900067
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000381 eV
added-field ion interaction -7.119990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34378E-02 rms(broyden)= 0.34373E-02
rms(prec ) = 0.38462E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4285
19.8565 10.4145 2.5916 2.5916 2.6453 2.6453 2.4351 1.7839 1.7839 1.2520
1.2520 1.2057 0.9026 0.6730 0.6730 0.7456 0.7456 0.6807 0.6807 0.6029
0.5165 0.0701 0.4277 0.4277 0.3891 0.3766 0.3483 0.3483 0.1645 0.1697
0.1835 0.2049 0.1947 0.1958 0.3075 0.3075 0.2946 0.2272 0.2334 0.2459
0.2402 0.2852 0.2699 0.2656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.53184569
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400115.22949752
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64459930
PAW double counting = 62042.31521642 -60420.90206205
entropy T*S EENTRO = 0.00129997
eigenvalues EBANDS = -2532.71798225
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80225346 eV
energy without entropy = -417.80355343 energy(sigma->0) = -417.80268678
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8097
total energy-change (2. order) :-0.1233720E-02 (-0.4516421E-05)
number of electron 674.0000008 magnetization 0.0011147
augmentation part 200.2116588 magnetization 0.0064515
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.117700 electrons x Angstroem
Tr[quadrupol] -14406.909676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000405 eV
added-field ion interaction -8.046462 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24147E-02 rms(broyden)= 0.24144E-02
rms(prec ) = 0.26517E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3113
13.1606 10.7924 2.9395 2.2618 2.2618 2.3215 1.9828 1.8003 1.8003 1.1679
1.1679 0.6703 0.6703 0.8051 0.7486 0.7486 0.5704 0.5704 0.0522 0.5024
0.3591 0.3591 0.3794 0.3794 0.3767 0.3421 0.1644 0.1699 0.1810 0.1939
0.2013 0.3048 0.2969 0.2850 0.2697 0.2520 0.2267 0.2316 0.2443 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.60534962
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400116.20341009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64417189
PAW double counting = 62042.18122984 -60420.76797186
entropy T*S EENTRO = 0.00126733
eigenvalues EBANDS = -2530.81845091
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80348718 eV
energy without entropy = -417.80475451 energy(sigma->0) = -417.80390962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7568
total energy-change (2. order) :-0.8713492E-03 (-0.2614030E-05)
number of electron 674.0000008 magnetization -0.0067086
augmentation part 200.2113779 magnetization -0.0048209
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.120294 electrons x Angstroem
Tr[quadrupol] -14406.892513
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000423 eV
added-field ion interaction -8.941660 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16277E-02 rms(broyden)= 0.16274E-02
rms(prec ) = 0.18915E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3327
14.0566 10.5985 3.5949 2.2528 2.2528 2.2027 2.2027 1.9084 1.9084 1.1660
1.1660 0.6710 0.6710 0.7646 0.7419 0.7094 0.7094 0.5697 0.0525 0.5321
0.4505 0.4505 0.4080 0.3615 0.3719 0.3442 0.1644 0.1700 0.1806 0.1940
0.1995 0.3050 0.2981 0.2855 0.2695 0.2624 0.2267 0.2316 0.2510 0.2440
0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.71013374
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400116.74276035
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64413000
PAW double counting = 62042.35905094 -60420.94634906
entropy T*S EENTRO = 0.00126586
eigenvalues EBANDS = -2529.38415667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80435853 eV
energy without entropy = -417.80562439 energy(sigma->0) = -417.80478048
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7119
total energy-change (2. order) :-0.7246838E-03 (-0.1872755E-05)
number of electron 674.0000008 magnetization -0.0131566
augmentation part 200.2115654 magnetization -0.0103958
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.123271 electrons x Angstroem
Tr[quadrupol] -14406.885098
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000445 eV
added-field ion interaction -9.898500 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16751E-02 rms(broyden)= 0.16748E-02
rms(prec ) = 0.20352E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3302
14.1496 10.7398 3.8120 2.2517 2.2517 2.2227 2.2227 1.8875 1.8875 1.1947
1.1947 0.6713 0.6713 0.8590 0.8276 0.8276 0.7470 0.6018 0.5625 0.0524
0.4682 0.4682 0.4148 0.3720 0.3591 0.3442 0.1644 0.1699 0.1806 0.3144
0.1939 0.1972 0.3019 0.2839 0.2852 0.2617 0.2697 0.2475 0.2428 0.2262
0.2359 0.2321
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.75327185
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400117.38408138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64377093
PAW double counting = 62042.22980436 -60420.81765884
entropy T*S EENTRO = 0.00127089
eigenvalues EBANDS = -2527.78578802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80508321 eV
energy without entropy = -417.80635410 energy(sigma->0) = -417.80550684
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6607
total energy-change (2. order) :-0.7425753E-03 (-0.1287069E-05)
number of electron 674.0000008 magnetization -0.0094982
augmentation part 200.2113560 magnetization -0.0057581
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.125174 electrons x Angstroem
Tr[quadrupol] -14406.883035
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000458 eV
added-field ion interaction -10.424789 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13726E-02 rms(broyden)= 0.13724E-02
rms(prec ) = 0.17268E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
14.1483 10.9805 4.0611 2.2482 2.2482 2.2108 2.2108 1.8080 1.8080 1.7281
1.1798 1.1798 0.6729 0.6729 0.8767 0.7348 0.7348 0.6156 0.6156 0.5617
0.0526 0.4295 0.4295 0.4213 0.3724 0.3590 0.3446 0.1644 0.1699 0.1808
0.1941 0.1982 0.3053 0.2982 0.2852 0.2252 0.2287 0.2339 0.2442 0.2473
0.2624 0.2696 0.2585
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.22696968
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400117.79858163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64354952
PAW double counting = 62042.37437739 -60420.96283046
entropy T*S EENTRO = 0.00127189
eigenvalues EBANDS = -2526.84490917
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80582579 eV
energy without entropy = -417.80709768 energy(sigma->0) = -417.80624975
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5398
total energy-change (2. order) :-0.3555343E-03 (-0.6497439E-06)
number of electron 674.0000008 magnetization -0.0057410
augmentation part 200.2112844 magnetization -0.0029071
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.126294 electrons x Angstroem
Tr[quadrupol] -14406.858920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000467 eV
added-field ion interaction -11.271748 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87213E-03 rms(broyden)= 0.87170E-03
rms(prec ) = 0.10298E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3328
14.2365 11.1117 4.1854 2.2505 2.2505 2.1121 2.1121 2.0723 1.9488 1.9488
1.1395 1.1395 0.6759 0.6759 0.8664 0.7475 0.6945 0.6945 0.6211 0.5604
0.0520 0.4427 0.4427 0.4467 0.3920 0.3765 0.3573 0.3410 0.1644 0.1699
0.1810 0.1942 0.2010 0.2127 0.3047 0.2993 0.2855 0.2269 0.2340 0.2624
0.2694 0.2451 0.2469 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.38000205
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400118.12662026
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64389684
PAW double counting = 62042.43186686 -60421.02001695
entropy T*S EENTRO = 0.00127467
eigenvalues EBANDS = -2525.67091152
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80618132 eV
energy without entropy = -417.80745599 energy(sigma->0) = -417.80660621
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4965
total energy-change (2. order) :-0.1175516E-03 (-0.2884800E-06)
number of electron 674.0000008 magnetization -0.0043941
augmentation part 200.2111954 magnetization -0.0023132
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.127112 electrons x Angstroem
Tr[quadrupol] -14407.022432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000473 eV
added-field ion interaction -8.310672 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55183E-03 rms(broyden)= 0.55116E-03
rms(prec ) = 0.65824E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2436
10.0109 10.0109 4.5086 2.2711 2.2711 2.0248 2.0248 1.4825 1.4825 1.2013
1.2013 0.5985 0.5985 0.7847 0.7847 0.7202 0.7202 0.6400 0.0496 0.5687
0.5221 0.4132 0.4132 0.1644 0.1699 0.3715 0.3594 0.3481 0.3166 0.1972
0.3051 0.2099 0.2147 0.2287 0.2830 0.2738 0.2377 0.2624 0.2462 0.2525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.34107184
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400118.38174731
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64436305
PAW double counting = 62042.52477539 -60421.11314107
entropy T*S EENTRO = 0.00127686
eigenvalues EBANDS = -2528.37722463
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80629887 eV
energy without entropy = -417.80757573 energy(sigma->0) = -417.80672449
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4659
total energy-change (2. order) :-0.6972595E-04 (-0.2191019E-06)
number of electron 674.0000008 magnetization -0.0035989
augmentation part 200.2112148 magnetization -0.0019601
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.127504 electrons x Angstroem
Tr[quadrupol] -14407.073830
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000476 eV
added-field ion interaction -7.575429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31607E-03 rms(broyden)= 0.31490E-03
rms(prec ) = 0.34011E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2396
9.9945 9.9945 4.7250 2.3201 2.3201 2.0420 2.0420 1.4784 1.4784 1.2313
1.2313 0.8661 0.8661 0.6309 0.6309 0.7158 0.7158 0.6460 0.6002 0.0497
0.5238 0.5009 0.4217 0.3988 0.1644 0.1699 0.3602 0.3354 0.3473 0.3132
0.1962 0.3049 0.2118 0.2118 0.2850 0.2741 0.2287 0.2377 0.2621 0.2462
0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.07631157
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400118.64068679
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64464101
PAW double counting = 62042.55235939 -60421.14079643
entropy T*S EENTRO = 0.00127747
eigenvalues EBANDS = -2528.85380182
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80636860 eV
energy without entropy = -417.80764607 energy(sigma->0) = -417.80679442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3256
total energy-change (2. order) :-0.4309868E-04 (-0.6865930E-07)
number of electron 674.0000008 magnetization -0.0062424
augmentation part 200.2112128 magnetization -0.0048565
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.127745 electrons x Angstroem
Tr[quadrupol] -14407.079773
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000477 eV
added-field ion interaction -7.589749 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27984E-03 rms(broyden)= 0.27855E-03
rms(prec ) = 0.31763E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2415
10.0361 10.0361 4.9678 2.3629 2.3629 2.0328 2.0328 1.4954 1.4954 1.2536
1.2536 1.2101 0.6302 0.6302 0.7903 0.7186 0.7186 0.7101 0.6501 0.0450
0.5713 0.5412 0.4418 0.4166 0.1644 0.1699 0.3600 0.3600 0.3580 0.1973
0.2089 0.2089 0.3138 0.3138 0.3044 0.2287 0.2354 0.2463 0.2514 0.2623
0.2743 0.2823
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.06199016
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400118.76743103
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64481226
PAW double counting = 62042.55953437 -60421.14802086
entropy T*S EENTRO = 0.00127703
eigenvalues EBANDS = -2528.71290062
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80641170 eV
energy without entropy = -417.80768873 energy(sigma->0) = -417.80683737
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2967
total energy-change (2. order) :-0.9115595E-04 (-0.3830508E-07)
number of electron 674.0000008 magnetization -0.0039540
augmentation part 200.2112312 magnetization -0.0021310
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.128102 electrons x Angstroem
Tr[quadrupol] -14407.065385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000480 eV
added-field ion interaction -7.993173 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39157E-03 rms(broyden)= 0.39064E-03
rms(prec ) = 0.45012E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2500
10.1510 10.1510 5.1044 2.6726 2.4491 2.0736 2.0736 1.4564 1.4564 1.5968
1.1416 1.1416 0.6075 0.6075 0.8462 0.8041 0.7317 0.7317 0.7000 0.6181
0.0404 0.5720 0.5078 0.4181 0.3970 0.3597 0.3597 0.3537 0.1644 0.1700
0.1950 0.2054 0.2054 0.3151 0.3054 0.2284 0.2339 0.2464 0.2505 0.2615
0.2742 0.2845 0.2845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.65856374
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400118.87136724
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64483329
PAW double counting = 62042.51930165 -60421.10788331
entropy T*S EENTRO = 0.00127561
eigenvalues EBANDS = -2528.20555360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80650285 eV
energy without entropy = -417.80777847 energy(sigma->0) = -417.80692806
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3400
total energy-change (2. order) :-0.6569169E-04 (-0.6279620E-07)
number of electron 674.0000008 magnetization -0.0016187
augmentation part 200.2112118 magnetization -0.0003947
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.128391 electrons x Angstroem
Tr[quadrupol] -14407.029110
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000482 eV
added-field ion interaction -8.777332 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36975E-03 rms(broyden)= 0.36877E-03
rms(prec ) = 0.49184E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2490
10.0840 10.0840 5.1569 2.9182 2.4051 2.0644 2.0644 1.4690 1.4690 1.8752
1.2167 1.2167 1.0054 0.6506 0.6506 0.7271 0.7271 0.7789 0.7405 0.6187
0.0403 0.5704 0.5139 0.4422 0.4187 0.4030 0.1644 0.1700 0.3536 0.3536
0.3406 0.1891 0.1984 0.2094 0.3157 0.3039 0.2281 0.2301 0.2815 0.2815
0.2734 0.2466 0.2488 0.2575
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.87440227
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400118.94183920
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64496461
PAW double counting = 62042.52539179 -60421.11383212
entropy T*S EENTRO = 0.00127442
eigenvalues EBANDS = -2527.35125731
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80656854 eV
energy without entropy = -417.80784296 energy(sigma->0) = -417.80699335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3025
total energy-change (2. order) :-0.2828387E-04 (-0.3480033E-07)
number of electron 674.0000008 magnetization -0.0027110
augmentation part 200.2111939 magnetization -0.0021042
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.128581 electrons x Angstroem
Tr[quadrupol] -14407.011939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000484 eV
added-field ion interaction -9.174012 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22377E-03 rms(broyden)= 0.22215E-03
rms(prec ) = 0.31370E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2388
10.8152 9.1073 3.6294 3.0901 2.2447 2.2447 1.7971 1.7971 1.5027 1.2605
1.0121 0.8201 0.7165 0.7165 0.7184 0.0455 0.6155 0.4925 0.4925 0.5451
0.4867 0.4393 0.4393 0.3954 0.1645 0.1697 0.3655 0.3417 0.1886 0.3243
0.3011 0.2828 0.2828 0.2764 0.2546 0.2474 0.2454 0.2266 0.2266 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.47772128
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400118.99732896
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64505992
PAW double counting = 62042.52630080 -60421.11465547
entropy T*S EENTRO = 0.00127579
eigenvalues EBANDS = -2526.89929719
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80659683 eV
energy without entropy = -417.80787262 energy(sigma->0) = -417.80702209
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3103
total energy-change (2. order) :-0.2439599E-04 (-0.3839507E-07)
number of electron 674.0000008 magnetization -0.0015019
augmentation part 200.2112119 magnetization -0.0007016
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.128190 electrons x Angstroem
Tr[quadrupol] -14407.249729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000481 eV
added-field ion interaction -4.556414 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54484E-03 rms(broyden)= 0.54413E-03
rms(prec ) = 0.77560E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2322
10.7478 9.1485 3.6337 3.2484 2.2015 2.2015 1.9206 1.9206 1.7053 1.1894
1.0222 0.8502 0.8051 0.7422 0.5390 0.5390 0.6549 0.0261 0.6003 0.5208
0.5208 0.4864 0.4268 0.4268 0.3669 0.3669 0.1644 0.1696 0.3416 0.1868
0.2245 0.2285 0.2285 0.3014 0.2417 0.2472 0.2540 0.2836 0.2836 0.2764
0.2787
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.09532222
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400119.08463770
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64514709
PAW double counting = 62042.51309060 -60421.10146619
entropy T*S EENTRO = 0.00127885
eigenvalues EBANDS = -2531.42968309
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80662122 eV
energy without entropy = -417.80790007 energy(sigma->0) = -417.80704751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2353
total energy-change (2. order) :-0.5553775E-05 (-0.6256681E-08)
number of electron 674.0000008 magnetization -0.0015019
augmentation part 200.2112119 magnetization -0.0007016
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.128147 electrons x Angstroem
Tr[quadrupol] -14407.346445
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000480 eV
added-field ion interaction -2.643180 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.00855593
Ewald energy TEWEN = 350205.60369368
-Hartree energ DENC = -400119.07717413
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.64514428
PAW double counting = 62042.51951065 -60421.10785886
entropy T*S EENTRO = 0.00127775
eigenvalues EBANDS = -2533.35040939
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80662678 eV
energy without entropy = -417.80790453 energy(sigma->0) = -417.80705269
--------------------------------------------------------------------------------------------------------
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 -73.8447 2 -73.8392 3 -73.8486 4 -73.8322 5 -73.8513
6 -73.8230 7 -73.8415 8 -73.8498 9 -73.8196 10 -73.8385
11 -73.8346 12 -73.8365 13 -73.8247 14 -73.8273 15 -73.8419
16 -73.8343 17 -74.3523 18 -74.3528 19 -74.3601 20 -74.3465
21 -74.3468 22 -74.3511 23 -74.3513 24 -74.3352 25 -74.3582
26 -74.3636 27 -74.3446 28 -74.3321 29 -74.3654 30 -74.3536
31 -74.3267 32 -74.3614 33 -74.3575 34 -74.3269 35 -74.3710
36 -74.3453 37 -74.3319 38 -74.3438 39 -74.3429 40 -74.3374
41 -74.3516 42 -74.3598 43 -74.3627 44 -74.3440 45 -74.3452
46 -74.3493 47 -74.3489 48 -74.3352 49 -73.9701 50 -73.8019
51 -74.0248 52 -73.8152 53 -73.8393 54 -73.8524 55 -73.8363
56 -73.8585 57 -73.8095 58 -73.8280 59 -73.8434 60 -73.8499
61 -73.8634 62 -73.8380 63 -73.8700 64 -73.8571 65 -40.8996
66 -40.8504 67 -40.0374 68 -40.5042 69 -77.4402 70 -76.9209
71 -76.5126 72 -76.7173 73 -94.7726
E-fermi : -0.1857 XC(G=0): -5.1557 alpha+bet : -5.3877
Fermi energy: -0.1857053505
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.6987 1.00000
2 -22.0400 1.00000
3 -21.3896 1.00000
4 -21.1960 1.00000
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406 5.2487 0.00000
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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) -37.63255
E6 (eV) : -19.8910
E8 (eV) : -17.7416
% 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 385907.41099385129.07552************ -296.97354 147.50276 154.85283
Hartree396103.53557395473.20776************ -148.60157 118.11266 169.70563
E(xc) -2990.62407 -2991.14218 -3010.54695 -0.55157 0.10081 -0.16371
Local ************************800094.10971 419.60818 -261.14929 -327.95647
n-local 306.29939 307.10019 240.41153 -1.00518 -0.52761 -0.36887
augment 3336.27747 3336.10099 3452.29100 0.93243 -0.44054 -0.01567
Kinetic 9849.08114 9853.77892 10184.29068 25.33889 -4.25976 3.88613
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61005 -39.54544 -26.57551 0.00736 -0.01336 -0.03640
-------------------------------------------------------------------------------------
Total -65.71072 -63.96392 -1.24130 -1.24501 -0.67434 -0.09654
in kB -34.04190 -33.13695 -0.64307 -0.64498 -0.34935 -0.05002
external pressure = -22.61 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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0.130E+02 0.739E+02 -.258E+04 -.130E+02 -.743E+02 0.258E+04 -.506E-01 0.367E+00 0.992E+00 -.430E-03 -.531E-03 0.717E-02
0.636E+02 0.415E+02 -.248E+04 -.641E+02 -.419E+02 0.247E+04 0.538E+00 0.400E+00 0.238E+01 -.848E-03 -.357E-03 0.644E-02
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0.536E+01 -.215E+02 -.262E+04 -.539E+01 0.216E+02 0.262E+04 0.209E-01 -.228E-01 0.876E+00 -.105E-03 0.118E-03 0.729E-02
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-.673E+01 -.369E+01 -.263E+04 0.675E+01 0.369E+01 0.263E+04 -.213E-01 0.360E-02 0.941E+00 0.102E-03 0.357E-03 0.707E-02
-.430E+02 -.664E+02 -.255E+04 0.431E+02 0.665E+02 0.255E+04 -.143E+00 -.686E-01 0.342E+00 0.524E-03 0.514E-03 0.708E-02
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-.157E+02 -.251E+02 -.262E+04 0.157E+02 0.251E+02 0.262E+04 0.166E-01 0.674E-02 0.941E+00 0.435E-03 -.365E-04 0.691E-02
-.599E+02 0.780E+02 -.284E+03 0.652E+02 -.846E+02 0.283E+03 -.514E+01 0.636E+01 0.129E+01 -.321E-04 0.119E-04 -.572E-03
-.497E+02 -.774E+02 -.275E+03 0.540E+02 0.848E+02 0.273E+03 -.402E+01 -.690E+01 0.231E+01 -.229E-04 -.361E-04 -.541E-03
-.461E+02 0.935E+01 -.310E+03 0.541E+02 -.102E+02 0.310E+03 -.789E+01 0.798E+00 -.702E+00 -.115E-03 -.613E-05 -.589E-03
0.352E+02 -.894E+02 -.313E+03 -.373E+02 0.979E+02 0.313E+03 0.196E+01 -.820E+01 -.155E+00 -.265E-04 -.901E-04 -.590E-03
0.133E+01 0.350E+02 -.175E+04 -.397E+02 -.371E+02 0.177E+04 0.379E+02 0.183E+01 -.157E+02 -.130E-03 -.846E-04 -.364E-02
0.148E+03 0.438E+02 -.187E+04 -.176E+03 -.782E+02 0.188E+04 0.280E+02 0.339E+02 -.411E+01 -.341E-03 -.996E-04 -.381E-02
-.312E+03 0.381E+02 -.145E+04 0.362E+03 -.403E+02 0.144E+04 -.492E+02 0.252E+01 0.860E+01 -.928E-04 -.499E-04 -.404E-02
0.158E+03 -.252E+03 -.146E+04 -.187E+03 0.298E+03 0.146E+04 0.281E+02 -.437E+02 -.273E+01 -.693E-04 -.802E-04 -.408E-02
0.816E+02 0.211E+03 -.151E+04 -.857E+02 -.218E+03 0.151E+04 0.463E+01 0.491E+01 -.209E+01 -.625E-04 -.206E-04 -.401E-02
-----------------------------------------------------------------------------------------------
-.346E+02 0.803E+01 0.126E+02 -.483E-12 -.142E-12 0.130E-10 0.346E+02 -.803E+01 -.135E+02 -.864E-03 -.436E-03 0.939E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.04840 6.38608 29.05059 0.001072 -0.000298 -0.031706
9.66381 8.78442 29.04731 0.001187 -0.002571 -0.026059
8.27932 6.38666 29.04928 -0.001163 -0.001649 -0.042591
6.89188 8.78729 29.04314 -0.000087 -0.001990 -0.038016
12.43587 3.98434 0.00749 -0.000451 -0.002130 -0.029572
11.05003 1.58595 29.05009 -0.003599 -0.002591 -0.035537
9.66483 3.98386 29.04685 -0.000441 -0.002371 -0.037256
2.73557 1.58632 0.00983 -0.001374 -0.001555 -0.029976
15.20533 8.78741 29.04302 0.001953 0.003923 -0.033970
13.81928 6.38508 0.00016 -0.000116 0.003644 -0.033205
12.43487 8.78510 29.04633 0.000559 -0.001431 -0.034566
5.50492 6.38627 29.04774 0.003715 0.000153 -0.038703
8.27872 1.58259 29.04869 0.004675 -0.001176 -0.037053
6.89159 3.98313 29.04728 0.003660 -0.000297 -0.031965
5.50487 1.58301 0.00552 0.004198 -0.002805 -0.031680
4.11821 3.98331 0.00763 0.002417 -0.001281 -0.037087
12.43584 7.18212 2.28906 -0.000994 -0.001305 0.047466
11.05281 4.78351 2.29062 0.001666 0.006428 0.037615
9.66591 7.18312 2.29209 0.001016 0.003629 0.039302
13.82587 4.78158 2.30538 0.014627 -0.004231 0.064388
11.04969 9.58303 2.29046 -0.004948 0.001098 0.046071
4.12389 2.38745 2.31283 -0.003430 0.014508 0.052967
8.28226 9.58631 2.28751 0.004718 0.001447 0.043404
12.44885 2.38903 2.30564 0.012378 0.009029 0.051937
8.27978 4.78178 2.28061 0.007483 0.010327 0.029953
6.89378 7.18595 2.27996 0.007048 0.004506 0.034508
5.50671 4.78264 2.28905 -0.016568 -0.001790 0.055268
15.20697 7.18197 2.28189 0.003270 -0.008983 0.048725
9.66819 2.38392 2.28887 0.005150 -0.005189 0.034917
13.82154 9.58628 2.28763 0.007931 0.007007 0.034041
6.88816 2.38456 2.28947 -0.007607 0.004787 0.041281
16.59667 9.59067 2.28156 -0.001120 0.004877 0.037458
5.49840 3.18648 4.56655 -0.011294 0.000207 -0.038860
4.12303 5.58238 4.56007 -0.000362 0.005176 -0.029964
2.75249 3.19034 4.60207 0.007952 0.009942 -0.014771
12.43485 5.58018 4.55618 0.001404 0.003592 -0.011221
6.89384 0.78353 4.55069 0.004131 0.008207 -0.017580
11.05379 7.98154 4.55067 0.002623 0.009569 -0.017423
4.12022 0.77760 4.55966 0.000583 0.008753 -0.012455
13.82632 7.98776 4.53989 0.002765 0.003770 -0.011246
9.66777 5.57588 4.54895 0.004600 0.009820 -0.028785
8.28378 3.17410 4.53323 -0.006466 0.015679 -0.003215
6.90014 5.59017 4.52838 -0.003982 -0.004217 -0.004123
11.06054 3.17664 4.55000 -0.005470 0.009439 -0.013681
8.27848 7.98766 4.54290 0.003751 0.007834 -0.021599
1.35472 0.78830 4.55223 -0.005068 0.001968 -0.016751
5.50661 7.99615 4.52716 -0.002600 -0.001333 -0.010558
9.66951 0.78455 4.55111 -0.000200 0.004754 -0.019335
6.89451 3.97991 6.78152 0.004558 0.003001 -0.046186
5.50628 1.56141 6.85199 0.000229 0.018115 -0.004898
4.09387 3.99144 6.91725 0.014320 -0.005104 -0.013556
8.28185 1.57255 6.85669 -0.003756 0.026890 -0.009733
5.51782 6.41240 6.80791 0.003027 -0.001892 0.012631
15.20975 8.78716 6.84805 -0.002991 0.007904 -0.012950
13.80775 6.40320 6.83829 -0.003760 0.004052 -0.000611
12.43650 8.78089 6.85186 0.002305 0.010153 -0.008817
2.72992 1.56479 6.86981 -0.005628 0.003878 -0.009015
12.41574 3.98223 6.86664 -0.001347 0.006896 -0.011457
11.05131 1.57743 6.85791 -0.012715 0.009932 -0.012152
9.67522 3.97783 6.84391 -0.035933 0.016978 0.004699
9.66638 8.77716 6.85552 -0.003073 0.005934 -0.014470
8.29306 6.39049 6.84316 -0.022263 -0.016744 0.006603
6.89735 8.78392 6.84527 -0.006377 0.000069 -0.012553
11.04869 6.38181 6.85683 -0.006242 0.012058 -0.014253
7.72434 3.50881 9.24422 0.120465 -0.195574 -0.084439
7.59191 5.04411 9.12887 0.274261 0.453487 -0.155035
5.29847 4.35791 9.32386 0.160919 -0.023496 0.047659
4.11899 5.37657 9.25503 -0.106579 0.357695 -0.001167
7.10268 4.24645 9.40264 -0.396815 -0.340258 0.244901
4.31741 4.42546 9.23881 -0.117277 -0.553788 -0.113495
8.72475 4.30029 11.74935 0.499271 0.234913 0.088727
6.58982 5.53199 12.06197 -0.857096 1.950308 0.101847
7.30572 4.31414 12.00353 0.463305 -2.110284 0.138930
-----------------------------------------------------------------------------------
total drift: 0.000294 0.000366 0.006750
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4391755570 eV
energy without entropy= -455.4404533077 energy(sigma->0) = -455.43960147
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.792
2 0.375 0.214 7.203 7.792
3 0.375 0.215 7.202 7.792
4 0.375 0.214 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 7.202 7.793
9 0.375 0.213 7.205 7.793
10 0.375 0.214 7.203 7.792
11 0.375 0.214 7.203 7.792
12 0.375 0.214 7.203 7.792
13 0.375 0.214 7.204 7.793
14 0.375 0.214 7.203 7.792
15 0.375 0.215 7.202 7.792
16 0.376 0.214 7.202 7.793
17 0.365 0.273 7.197 7.836
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 7.194 7.835
34 0.365 0.272 7.199 7.835
35 0.365 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 0.271 7.198 7.834
39 0.365 0.272 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 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.365 0.273 7.197 7.835
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 0.225 7.183 7.761
52 0.375 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 7.800
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 1.161 0.635 0.354 2.151
66 1.165 0.648 0.358 2.171
67 1.154 0.677 0.346 2.177
68 1.178 0.639 0.356 2.174
69 0.147 0.643 0.000 0.790
70 0.147 0.639 0.000 0.787
71 0.155 0.625 0.000 0.780
72 0.155 0.628 0.000 0.783
73 0.519 0.703 0.123 1.345
--------------------------------------------------
tot 29.46 21.46 462.37 513.30
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): 6274.906
User time (sec): 5056.743
System time (sec): 1218.162
Elapsed time (sec): 6279.718
Maximum memory used (kb): 221596.
Average memory used (kb): N/A
Minor page faults: 138360
Major page faults: 0
Voluntary context switches: 3636