iterations/neb0_image04_iter1_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 09:00:39
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 0.660 0.662 0.002- 17 2.77 18 2.77 19 2.77 11 2.77 7 2.77 3 2.77 10 2.77 2 2.77
5 2.77
2 0.410 0.912 0.002- 21 2.77 19 2.77 23 2.77 15 2.77 3 2.77 4 2.77 11 2.77 8 2.77
1 2.77
3 0.410 0.662 0.002- 19 2.77 25 2.77 26 2.77 14 2.77 2 2.77 1 2.77 12 2.77 7 2.77
4 2.77
4 0.160 0.912 0.002- 23 2.77 26 2.77 32 2.77 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77
6 2.77
5 0.910 0.412 0.002- 20 2.77 24 2.77 18 2.77 10 2.77 6 2.77 16 2.77 7 2.77 8 2.77
1 2.77
6 0.910 0.162 0.002- 24 2.77 32 2.77 29 2.77 9 2.77 5 2.77 13 2.77 8 2.77 4 2.77
7 2.77
7 0.660 0.412 0.002- 18 2.77 29 2.77 25 2.77 13 2.77 1 2.77 14 2.77 5 2.77 6 2.77
3 2.77
8 0.160 0.162 0.002- 22 2.77 23 2.77 24 2.77 16 2.77 4 2.77 6 2.77 15 2.77 2 2.77
5 2.77
9 0.910 0.912 0.002- 32 2.77 28 2.77 30 2.77 10 2.77 6 2.77 11 2.77 4 2.77 13 2.77
12 2.77
10 0.910 0.662 0.002- 28 2.77 20 2.77 17 2.77 9 2.77 5 2.77 12 2.77 1 2.77 16 2.77
11 2.77
11 0.660 0.912 0.002- 30 2.77 17 2.77 21 2.77 13 2.77 1 2.77 2 2.77 9 2.77 15 2.77
10 2.77
12 0.160 0.662 0.002- 26 2.77 27 2.77 28 2.77 16 2.77 4 2.77 3 2.77 10 2.77 9 2.77
14 2.77
13 0.660 0.162 0.002- 29 2.77 30 2.77 31 2.77 11 2.77 7 2.77 15 2.77 6 2.77 9 2.77
14 2.77
14 0.410 0.412 0.002- 25 2.77 31 2.77 27 2.77 15 2.77 3 2.77 16 2.77 7 2.77 13 2.77
12 2.77
15 0.410 0.162 0.002- 31 2.77 21 2.77 22 2.77 14 2.77 2 2.77 8 2.77 13 2.77 16 2.77
11 2.77
16 0.160 0.412 0.002- 27 2.77 22 2.77 20 2.77 12 2.77 8 2.77 14 2.77 5 2.77 15 2.77
10 2.77
17 0.743 0.745 0.080- 40 2.76 38 2.77 36 2.77 1 2.77 11 2.77 10 2.77 30 2.77 18 2.77
19 2.77 28 2.77 21 2.77 20 2.77
18 0.743 0.495 0.080- 36 2.76 41 2.77 7 2.77 1 2.77 5 2.77 17 2.77 29 2.77 25 2.77
20 2.77 19 2.77 24 2.77 44 2.77
19 0.493 0.745 0.080- 38 2.76 45 2.77 3 2.77 2 2.77 1 2.77 21 2.77 25 2.77 17 2.77
26 2.77 18 2.77 23 2.77 41 2.77
20 0.993 0.495 0.080- 36 2.76 5 2.77 10 2.77 16 2.77 28 2.77 24 2.77 18 2.77 27 2.77
17 2.77 22 2.77 35 2.77 34 2.78
21 0.493 0.995 0.080- 39 2.77 37 2.77 2 2.77 15 2.77 11 2.77 19 2.77 31 2.77 30 2.77
23 2.77 22 2.77 17 2.77 38 2.77
22 0.243 0.245 0.080- 35 2.77 39 2.77 8 2.77 16 2.77 15 2.77 23 2.77 27 2.77 24 2.77
31 2.77 20 2.77 21 2.77 33 2.78
23 0.243 0.995 0.080- 39 2.76 46 2.76 45 2.77 4 2.77 8 2.77 2 2.77 26 2.77 22 2.77
32 2.77 21 2.77 24 2.77 19 2.77
24 0.993 0.245 0.080- 44 2.76 46 2.77 35 2.77 6 2.77 5 2.77 8 2.77 32 2.77 20 2.77
22 2.77 29 2.77 23 2.77 18 2.77
25 0.493 0.495 0.080- 41 2.76 42 2.77 14 2.77 3 2.77 7 2.77 19 2.77 31 2.77 27 2.77
18 2.77 29 2.77 26 2.77 43 2.78
26 0.243 0.745 0.080- 45 2.76 12 2.77 4 2.77 3 2.77 27 2.77 23 2.77 28 2.77 19 2.77
32 2.77 25 2.77 47 2.77 43 2.78
27 0.243 0.495 0.080- 16 2.77 12 2.77 14 2.77 22 2.77 26 2.77 25 2.77 20 2.77 28 2.77
31 2.77 43 2.78 34 2.78 33 2.78
28 0.993 0.745 0.080- 40 2.76 47 2.77 10 2.77 9 2.77 12 2.77 20 2.77 32 2.77 26 2.77
17 2.77 30 2.77 27 2.77 34 2.79
29 0.743 0.245 0.080- 44 2.76 48 2.77 42 2.77 13 2.77 7 2.77 6 2.77 30 2.77 18 2.77
31 2.77 24 2.77 32 2.77 25 2.77
30 0.743 0.995 0.080- 37 2.76 48 2.76 40 2.77 11 2.77 13 2.77 9 2.77 29 2.77 17 2.77
32 2.77 21 2.77 28 2.77 31 2.77
31 0.493 0.245 0.080- 42 2.77 37 2.77 15 2.77 14 2.77 13 2.77 21 2.77 25 2.77 22 2.77
29 2.77 27 2.77 30 2.77 33 2.78
32 0.993 0.995 0.080- 46 2.76 48 2.76 9 2.77 6 2.77 4 2.77 24 2.77 28 2.77 23 2.77
30 2.77 29 2.77 26 2.77 47 2.78
33 0.327 0.328 0.158- 43 2.77 34 2.77 42 2.77 35 2.77 37 2.77 39 2.78 31 2.78 22 2.78
27 2.78 49 2.80 51 2.80 50 2.81
34 0.077 0.578 0.158- 43 2.76 47 2.76 33 2.77 35 2.77 40 2.78 27 2.78 36 2.78 20 2.78
28 2.79 55 2.79 53 2.80 51 2.81
35 0.077 0.328 0.158- 22 2.77 36 2.77 24 2.77 39 2.77 33 2.77 34 2.77 20 2.77 44 2.77
46 2.78 51 2.80 58 2.80 57 2.81
36 0.827 0.577 0.158- 18 2.76 20 2.76 35 2.77 44 2.77 17 2.77 41 2.77 38 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.577 0.078 0.158- 30 2.76 21 2.77 31 2.77 40 2.77 48 2.77 42 2.77 33 2.77 39 2.78
38 2.78 50 2.80 52 2.80 56 2.81
38 0.577 0.828 0.158- 19 2.76 17 2.77 40 2.77 45 2.77 21 2.77 36 2.77 41 2.77 39 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.326 0.078 0.158- 23 2.76 21 2.77 22 2.77 35 2.77 45 2.77 38 2.77 46 2.77 37 2.78
33 2.78 50 2.80 57 2.80 61 2.81
40 0.826 0.828 0.158- 17 2.76 28 2.76 30 2.77 37 2.77 38 2.77 47 2.77 48 2.77 34 2.78
36 2.78 54 2.80 55 2.80 56 2.81
41 0.577 0.578 0.158- 25 2.76 18 2.77 42 2.77 36 2.77 44 2.77 19 2.77 38 2.77 45 2.77
43 2.77 62 2.80 64 2.81 60 2.82
42 0.576 0.328 0.158- 41 2.77 31 2.77 29 2.77 33 2.77 25 2.77 44 2.77 37 2.77 43 2.77
48 2.77 49 2.80 60 2.81 52 2.82
43 0.326 0.578 0.158- 34 2.76 47 2.77 33 2.77 45 2.77 42 2.77 41 2.77 27 2.78 25 2.78
26 2.78 62 2.81 49 2.81 53 2.81
44 0.827 0.328 0.158- 29 2.76 24 2.76 48 2.77 46 2.77 36 2.77 42 2.77 41 2.77 18 2.77
35 2.77 58 2.80 60 2.81 59 2.81
45 0.326 0.828 0.158- 26 2.76 19 2.77 43 2.77 23 2.77 47 2.77 39 2.77 38 2.77 41 2.77
46 2.77 63 2.80 61 2.80 62 2.81
46 0.076 0.078 0.158- 32 2.76 23 2.76 48 2.77 44 2.77 24 2.77 39 2.77 45 2.77 47 2.77
35 2.78 57 2.80 63 2.81 59 2.81
47 0.077 0.827 0.158- 34 2.76 43 2.77 28 2.77 45 2.77 40 2.77 26 2.77 46 2.77 48 2.78
32 2.78 54 2.80 63 2.80 53 2.81
48 0.827 0.078 0.158- 32 2.76 30 2.76 44 2.77 46 2.77 29 2.77 37 2.77 42 2.77 40 2.77
47 2.78 54 2.80 52 2.81 59 2.81
49 0.413 0.409 0.237- 52 2.76 60 2.76 50 2.78 62 2.79 42 2.80 33 2.80 51 2.80 53 2.81
43 2.81
50 0.411 0.159 0.237- 56 2.76 61 2.76 52 2.77 57 2.78 51 2.78 49 2.78 39 2.80 37 2.80
33 2.81
51 0.160 0.409 0.237- 57 2.76 58 2.77 50 2.78 35 2.80 55 2.80 53 2.80 49 2.80 33 2.80
34 2.81
52 0.661 0.160 0.237- 54 2.75 49 2.76 56 2.77 59 2.77 50 2.77 60 2.78 37 2.80 48 2.81
42 2.82
53 0.159 0.662 0.238- 68 2.50 63 2.77 54 2.77 55 2.79 62 2.80 51 2.80 34 2.80 49 2.81
47 2.81 43 2.81
54 0.909 0.912 0.237- 52 2.75 59 2.76 56 2.77 53 2.77 55 2.78 63 2.79 40 2.80 48 2.80
47 2.80
55 0.908 0.661 0.237- 64 2.75 56 2.76 58 2.77 54 2.78 36 2.79 53 2.79 34 2.79 51 2.80
40 2.80
56 0.660 0.910 0.237- 50 2.76 55 2.76 61 2.77 54 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.160 0.159 0.237- 63 2.75 51 2.76 59 2.77 61 2.77 50 2.78 58 2.78 46 2.80 39 2.80
35 2.81
58 0.910 0.410 0.237- 60 2.75 59 2.76 64 2.77 51 2.77 55 2.77 57 2.78 44 2.80 35 2.80
36 2.81
59 0.910 0.160 0.237- 54 2.76 58 2.76 60 2.77 57 2.77 63 2.77 52 2.77 48 2.81 46 2.81
44 2.81
60 0.661 0.410 0.237- 65 2.67 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81
42 2.81 41 2.82
61 0.410 0.910 0.237- 62 2.76 50 2.76 63 2.76 56 2.77 57 2.77 64 2.77 38 2.80 45 2.80
39 2.81
62 0.412 0.661 0.237- 66 2.41 64 2.75 61 2.76 60 2.77 63 2.78 49 2.79 53 2.80 41 2.80
43 2.81 45 2.81
63 0.161 0.911 0.237- 57 2.75 61 2.76 59 2.77 53 2.77 62 2.78 54 2.79 45 2.80 47 2.80
46 2.81
64 0.660 0.660 0.237- 62 2.75 55 2.75 60 2.77 58 2.77 61 2.77 56 2.77 41 2.81 36 2.81
38 2.81
65 0.594 0.339 0.317- 71 1.52 66 2.24 60 2.67
66 0.448 0.570 0.314- 69 0.94 65 2.24 62 2.41
67 0.243 0.520 0.324- 70 0.87 68 1.36
68 0.137 0.654 0.323- 70 0.84 67 1.36 53 2.50
69 0.446 0.537 0.344- 66 0.94
70 0.157 0.573 0.316- 68 0.84 67 0.87
71 0.606 0.380 0.366- 65 1.52
72 0.356 0.485 0.366- 73 1.08
73 0.459 0.456 0.378- 72 1.08
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 : 3092.6659
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
position of ions in fractional coordinates (direct lattice)
0.659601420 0.661888110 0.002173760
0.409601420 0.911888110 0.002173760
0.409601420 0.661888110 0.002173760
0.159601420 0.911888110 0.002173760
0.909601420 0.411888110 0.002173760
0.909601420 0.161888110 0.002173760
0.659601420 0.411888110 0.002173760
0.159601420 0.161888110 0.002173760
0.909601420 0.911888110 0.002173760
0.909601420 0.661888110 0.002173760
0.659601420 0.911888110 0.002173760
0.159601420 0.661888110 0.002173760
0.659601420 0.161888110 0.002173760
0.409601420 0.411888110 0.002173760
0.409601420 0.161888110 0.002173760
0.159601420 0.411888110 0.002173760
0.742933330 0.745220020 0.080070380
0.742933330 0.495220020 0.080070380
0.492933330 0.745220020 0.080070380
0.992933330 0.495220020 0.080070380
0.492933330 0.995220020 0.080070380
0.242933330 0.245220020 0.080070380
0.242933330 0.995220020 0.080070380
0.992933330 0.245220020 0.080070380
0.492933330 0.495220020 0.080070380
0.242933330 0.745220020 0.080070380
0.242933330 0.495220020 0.080070380
0.992933330 0.745220020 0.080070380
0.742933330 0.245220020 0.080070380
0.742933330 0.995220020 0.080070380
0.492933330 0.245220020 0.080070380
0.992933330 0.995220020 0.080070380
0.326645240 0.328117570 0.158267080
0.076999600 0.577900660 0.158425550
0.076714060 0.328024390 0.157906690
0.826546880 0.577496210 0.157677520
0.576696880 0.078005570 0.157746340
0.576550240 0.827678020 0.157778440
0.326446330 0.077806570 0.157729600
0.826394600 0.827987660 0.157703490
0.576589510 0.577557660 0.157778800
0.576382150 0.328166110 0.157829000
0.326152510 0.578036300 0.158397930
0.826665510 0.327540750 0.157760620
0.326469510 0.827780840 0.157756870
0.076212880 0.077903840 0.157643760
0.076686330 0.827399930 0.158075560
0.826558510 0.078158570 0.157685170
0.412536600 0.408973750 0.237354990
0.411067240 0.158722480 0.236943180
0.159950240 0.408803570 0.237437220
0.660728510 0.159618390 0.237174730
0.159101060 0.661818110 0.237843770
0.908601600 0.911830300 0.236827980
0.907791420 0.661093300 0.236684500
0.659768970 0.910394480 0.237099350
0.160322420 0.159326110 0.236954570
0.909504150 0.410053750 0.237010550
0.910364330 0.160248390 0.237221610
0.661288240 0.410086570 0.237406490
0.410417150 0.910023480 0.237118320
0.411921600 0.660735480 0.237356870
0.160614150 0.911216390 0.236988690
0.660172150 0.660239660 0.237219230
0.593662510 0.339469480 0.317178390
0.448118970 0.570309300 0.314483740
0.243395240 0.519800480 0.324083000
0.137081150 0.653581840 0.323386760
0.446492510 0.536861020 0.344081860
0.156916790 0.572581300 0.315691340
0.605833140 0.380480740 0.366038170
0.356142320 0.484998650 0.366104960
0.459104870 0.455761560 0.378022410
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)
0.030065516 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716667 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420549 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716667 0.034716667 0.034420549
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 0.970587
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
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006552 -0.01735833 0.00000000 0.222
0.03006552 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006552 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)
0.65960142 0.66188811 0.00217376
0.40960142 0.91188811 0.00217376
0.40960142 0.66188811 0.00217376
0.15960142 0.91188811 0.00217376
0.90960142 0.41188811 0.00217376
0.90960142 0.16188811 0.00217376
0.65960142 0.41188811 0.00217376
0.15960142 0.16188811 0.00217376
0.90960142 0.91188811 0.00217376
0.90960142 0.66188811 0.00217376
0.65960142 0.91188811 0.00217376
0.15960142 0.66188811 0.00217376
0.65960142 0.16188811 0.00217376
0.40960142 0.41188811 0.00217376
0.40960142 0.16188811 0.00217376
0.15960142 0.41188811 0.00217376
0.74293333 0.74522002 0.08007038
0.74293333 0.49522002 0.08007038
0.49293333 0.74522002 0.08007038
0.99293333 0.49522002 0.08007038
0.49293333 0.99522002 0.08007038
0.24293333 0.24522002 0.08007038
0.24293333 0.99522002 0.08007038
0.99293333 0.24522002 0.08007038
0.49293333 0.49522002 0.08007038
0.24293333 0.74522002 0.08007038
0.24293333 0.49522002 0.08007038
0.99293333 0.74522002 0.08007038
0.74293333 0.24522002 0.08007038
0.74293333 0.99522002 0.08007038
0.49293333 0.24522002 0.08007038
0.99293333 0.99522002 0.08007038
0.32664524 0.32811757 0.15826708
0.07699960 0.57790066 0.15842555
0.07671406 0.32802439 0.15790669
0.82654688 0.57749621 0.15767752
0.57669688 0.07800557 0.15774634
0.57655024 0.82767802 0.15777844
0.32644633 0.07780657 0.15772960
0.82639460 0.82798766 0.15770349
0.57658951 0.57755766 0.15777880
0.57638215 0.32816611 0.15782900
0.32615251 0.57803630 0.15839793
0.82666551 0.32754075 0.15776062
0.32646951 0.82778084 0.15775687
0.07621288 0.07790384 0.15764376
0.07668633 0.82739993 0.15807556
0.82655851 0.07815857 0.15768517
0.41253660 0.40897375 0.23735499
0.41106724 0.15872248 0.23694318
0.15995024 0.40880357 0.23743722
0.66072851 0.15961839 0.23717473
0.15910106 0.66181811 0.23784377
0.90860160 0.91183030 0.23682798
0.90779142 0.66109330 0.23668450
0.65976897 0.91039448 0.23709935
0.16032242 0.15932611 0.23695457
0.90950415 0.41005375 0.23701055
0.91036433 0.16024839 0.23722161
0.66128824 0.41008657 0.23740649
0.41041715 0.91002348 0.23711832
0.41192160 0.66073548 0.23735687
0.16061415 0.91121639 0.23698869
0.66017215 0.66023966 0.23721923
0.59366251 0.33946948 0.31717839
0.44811897 0.57030930 0.31448374
0.24339524 0.51980048 0.32408300
0.13708115 0.65358184 0.32338676
0.44649251 0.53686102 0.34408186
0.15691679 0.57258130 0.31569134
0.60583314 0.38048074 0.36603817
0.35614232 0.48499865 0.36610496
0.45910487 0.45576156 0.37802241
position of ions in cartesian coordinates (Angst):
10.98207709 6.35514264 0.06315297
9.59621464 8.75552669 0.06315297
8.21035240 6.35514264 0.06315297
6.82448996 8.75552669 0.06315297
12.36793953 3.95475859 0.06315297
10.98207730 1.55437455 0.06315297
9.59621485 3.95475859 0.06315297
2.66690325 1.55437455 0.06315297
15.13966400 8.75552669 0.06315297
13.75380177 6.35514264 0.06315297
12.36793932 8.75552669 0.06315297
5.43862772 6.35514264 0.06315297
8.21035262 1.55437455 0.06315297
6.82449017 3.95475859 0.06315297
5.43862793 1.55437455 0.06315297
4.05276549 3.95475859 0.06315297
12.36791572 7.15525699 2.32623771
10.98205349 4.75487294 2.32623771
9.59619104 7.15525699 2.32623771
13.75377817 4.75487294 2.32623771
10.98205328 9.55564104 2.32623771
4.05274189 2.35448890 2.32623771
8.21032859 9.55564104 2.32623771
12.36791594 2.35448890 2.32623771
8.21032881 4.75487294 2.32623771
6.82446636 7.15525699 2.32623771
5.43860412 4.75487294 2.32623771
15.13964041 7.15525699 2.32623771
9.59619125 2.35448890 2.32623771
13.75377796 9.55564104 2.32623771
6.82446657 2.35448890 2.32623771
16.52550264 9.55564104 2.32623771
5.44038569 3.15043272 4.59804050
4.05724957 5.54873410 4.60264444
2.66890747 3.14953805 4.58757030
12.36516231 5.54485076 4.58091236
6.82619980 0.74897330 4.58291175
10.98034497 7.94698046 4.58384433
4.05059415 0.74706260 4.58242541
13.75206056 7.94995348 4.58166685
9.59425090 5.54544077 4.58385479
8.20946260 3.15089878 4.58531322
6.82033456 5.55003645 4.60184201
10.98086222 3.14489436 4.58332662
8.20829522 7.94796769 4.58321767
1.27682044 0.74799654 4.57993155
5.43686284 7.94431037 4.59247638
9.59723854 0.75044234 4.58113461
6.84087661 3.92677626 6.89573509
5.43733082 1.52397964 6.88377102
4.03953383 3.92514227 6.89812407
8.21026647 1.53258175 6.89049810
5.43269224 6.35447053 6.90993533
15.12825864 8.75497162 6.88042418
13.72932849 6.34751124 6.87625574
12.36151707 8.74118555 6.88830813
2.66069459 1.52977541 6.88410192
12.35669243 3.93714592 6.88572828
10.98144590 1.53863072 6.89186008
9.60492971 3.93746104 6.89723129
9.59492207 8.73762338 6.88885926
8.22968646 6.34407562 6.89578971
6.83199435 8.74907715 6.88509319
10.97926661 6.33931499 6.89179093
8.46370786 3.25942850 9.21479744
8.12973012 5.47584538 9.13651135
5.57998580 4.99088312 9.41539302
5.14290239 6.27538969 9.39516556
7.92627889 5.15469051 9.99640815
4.91379576 5.49766007 9.17159505
8.82598623 3.65319959 10.63429192
6.63707909 4.65673209 10.63623233
7.61654014 4.37601111 10.98246301
--------------------------------------------------------------------------------------------------------
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 4585 (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 : 9056
total energy-change (2. order) : 0.4300984E+04 (-0.2545401E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14378.710707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321335
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -407139.75193377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45430111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00171977
eigenvalues EBANDS = 2426.73600630
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4300.98365745 eV
energy without entropy = 4300.98537722 energy(sigma->0) = 4300.98423070
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11032
total energy-change (2. order) :-0.4379700E+04 (-0.3979693E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14378.710707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321335
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -407139.75193377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45430111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00251990
eigenvalues EBANDS = -1952.96848929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -78.71659847 eV
energy without entropy = -78.71911837 energy(sigma->0) = -78.71743844
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3301476E+03 (-0.3082643E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14378.710707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321335
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -407139.75193377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45430111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00581434
eigenvalues EBANDS = -2283.11940598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.86422072 eV
energy without entropy = -408.87003506 energy(sigma->0) = -408.86615884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10792
total energy-change (2. order) :-0.8757308E+01 (-0.8661305E+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 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14378.710707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321335
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -407139.75193377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45430111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00657103
eigenvalues EBANDS = -2291.87747101
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62152906 eV
energy without entropy = -417.62810009 energy(sigma->0) = -417.62371941
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11240
total energy-change (2. order) :-0.3071736E+00 (-0.3064672E+00)
number of electron 674.0000011 magnetization 69.8478306
augmentation part 188.8278198 magnetization 54.0407389
DIPCOR: dipole corrections for dipol
direction 3 min pos 233,
dipolmoment 0.000000 0.000000 -0.000354 electrons x Angstroem
Tr[quadrupol] -14378.710707
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.010876 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12420E+02 rms(broyden)= 0.12420E+02
rms(prec ) = 0.12485E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.66321335
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -407139.75193377
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.45430111
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00711098
eigenvalues EBANDS = -2292.18518456
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.92870266 eV
energy without entropy = -417.93581364 energy(sigma->0) = -417.93107299
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9690
total energy-change (2. order) : 0.4862802E+02 (-0.1115583E+02)
number of electron 674.0000011 magnetization 66.7377544
augmentation part 200.2563489 magnetization 51.1337778
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.916686 electrons x Angstroem
Tr[quadrupol] -14366.933526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.024584 eV
added-field ion interaction 4.682489 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85552E+01 rms(broyden)= 0.85539E+01
rms(prec ) = 0.92431E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9964
0.9964
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.31024260
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406374.41608554
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 384.50887027
PAW double counting = 53852.36121298 -52145.35292183
entropy T*S EENTRO = -0.00689411
eigenvalues EBANDS = -2930.73697177
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -369.30068088 eV
energy without entropy = -369.29378676 energy(sigma->0) = -369.29838284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13396
total energy-change (2. order) :-0.8440810E+03 (-0.9698532E+02)
number of electron 674.0000010 magnetization 64.8520505
augmentation part 176.6784141 magnetization 56.7822579
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -9.970096 electrons x Angstroem
Tr[quadrupol] -14374.656687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.908086 eV
added-field ion interaction -437.640716 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17894E+02 rms(broyden)= 0.17893E+02
rms(prec ) = 0.24667E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6679
1.1827 0.1530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 913.10353594
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -407372.55779071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.64786440
PAW double counting = 59998.60800168 -58326.96800922
entropy T*S EENTRO = 0.00477997
eigenvalues EBANDS = -2286.25191534
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1213.38166675 eV
energy without entropy = -1213.38644671 energy(sigma->0) = -1213.38326007
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9964
total energy-change (2. order) : 0.6739596E+03 (-0.1790534E+02)
number of electron 674.0000011 magnetization 62.0537550
augmentation part 192.4865234 magnetization 48.0331585
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 1.800583 electrons x Angstroem
Tr[quadrupol] -14379.283165
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.094849 eV
added-field ion interaction 62.920347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11023E+02 rms(broyden)= 0.11023E+02
rms(prec ) = 0.12394E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6832
1.5667 0.2887 0.1941
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1416.47783504
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -407028.95124568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.89674077
PAW double counting = 63201.47509817 -61558.66465575
entropy T*S EENTRO = -0.00369442
eigenvalues EBANDS = -2431.68396767
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -539.42202301 eV
energy without entropy = -539.41832859 energy(sigma->0) = -539.42079154
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10121
total energy-change (2. order) : 0.1008701E+03 (-0.1004741E+02)
number of electron 674.0000011 magnetization 59.6540898
augmentation part 198.5520763 magnetization 46.4546954
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.953947 electrons x Angstroem
Tr[quadrupol] -14351.364227
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026623 eV
added-field ion interaction -41.873825 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75249E+01 rms(broyden)= 0.75247E+01
rms(prec ) = 0.10376E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7549
1.8877 0.5399 0.4602 0.1320
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.75188983
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406178.55512643
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.28413600
PAW double counting = 67520.40029428 -65909.95600696
entropy T*S EENTRO = 0.00376764
eigenvalues EBANDS = -3048.51277814
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -438.55195725 eV
energy without entropy = -438.55572489 energy(sigma->0) = -438.55321313
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10387
total energy-change (2. order) : 0.5279341E+02 (-0.5509065E+01)
number of electron 674.0000011 magnetization 58.1237956
augmentation part 199.7302405 magnetization 44.0336098
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -3.725106 electrons x Angstroem
Tr[quadrupol] -14393.573441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.405962 eV
added-field ion interaction -185.743508 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47923E+01 rms(broyden)= 0.47923E+01
rms(prec ) = 0.72293E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7087
1.9067 0.5790 0.5790 0.3412 0.1377
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1167.50286771
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -407136.46537639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 380.83785821
PAW double counting = 68812.92253016 -67196.70608046
entropy T*S EENTRO = -0.00248557
eigenvalues EBANDS = -1899.87973244
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.75855223 eV
energy without entropy = -385.75606666 energy(sigma->0) = -385.75772371
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10360
total energy-change (2. order) : 0.3024873E+02 (-0.2656694E+01)
number of electron 674.0000011 magnetization 56.5053331
augmentation part 200.7260478 magnetization 39.4920836
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -2.170151 electrons x Angstroem
Tr[quadrupol] -14409.510074
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.137781 eV
added-field ion interaction -114.684318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39163E+01 rms(broyden)= 0.39158E+01
rms(prec ) = 0.47952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7135
2.2272 0.6183 0.5196 0.5196 0.1386 0.2578
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1238.83023900
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -407373.22857542
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 384.62391518
PAW double counting = 69311.39980139 -67694.31549200
entropy T*S EENTRO = -0.00915515
eigenvalues EBANDS = -1708.84242073
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -355.50982120 eV
energy without entropy = -355.50066605 energy(sigma->0) = -355.50676948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10107
total energy-change (2. order) : 0.3714172E+01 (-0.9475334E+00)
number of electron 674.0000012 magnetization 55.4789828
augmentation part 200.8735449 magnetization 40.1592321
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -1.058724 electrons x Angstroem
Tr[quadrupol] -14401.604023
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032792 eV
added-field ion interaction -59.108451 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.28830E+01 rms(broyden)= 0.28829E+01
rms(prec ) = 0.35455E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6859
2.2003 0.5691 0.5691 0.5209 0.5209 0.1379 0.2831
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.51109462
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -407185.99337834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.89513829
PAW double counting = 70329.14089380 -68719.49303849
entropy T*S EENTRO = -0.00069077
eigenvalues EBANDS = -1937.88753531
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -351.79564966 eV
energy without entropy = -351.79495889 energy(sigma->0) = -351.79541940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) : 0.3760611E+01 (-0.4021712E+00)
number of electron 674.0000012 magnetization 54.6565242
augmentation part 201.6309984 magnetization 39.0583400
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.203478 electrons x Angstroem
Tr[quadrupol] -14389.771911
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001211 eV
added-field ion interaction -8.931724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19491E+01 rms(broyden)= 0.19479E+01
rms(prec ) = 0.22749E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6390
2.1583 0.5872 0.5872 0.5351 0.5351 0.3462 0.1382 0.2246
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.71940222
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406912.07198812
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.74299151
PAW double counting = 70072.24449951 -68462.04580797
entropy T*S EENTRO = -0.00926408
eigenvalues EBANDS = -2258.64673811
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.03503850 eV
energy without entropy = -348.02577442 energy(sigma->0) = -348.03195047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) :-0.6684616E+00 (-0.1467989E+00)
number of electron 674.0000012 magnetization 53.0260729
augmentation part 201.4231716 magnetization 37.1182953
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.053608 electrons x Angstroem
Tr[quadrupol] -14386.094217
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000084 eV
added-field ion interaction 2.513109 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14714E+01 rms(broyden)= 0.14710E+01
rms(prec ) = 0.16890E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6563
2.1468 0.7697 0.7697 0.5703 0.5703 0.4435 0.1380 0.2491 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.16536301
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406842.72124982
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 379.89991275
PAW double counting = 69872.47963861 -68260.25656699
entropy T*S EENTRO = -0.00847555
eigenvalues EBANDS = -2340.29398869
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -348.70350014 eV
energy without entropy = -348.69502459 energy(sigma->0) = -348.70067496
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10469
total energy-change (2. order) :-0.5376549E+01 (-0.1587819E+00)
number of electron 674.0000012 magnetization 50.6691215
augmentation part 201.4351384 magnetization 34.9989166
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.439816 electrons x Angstroem
Tr[quadrupol] -14380.117157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005659 eV
added-field ion interaction 15.369129 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13443E+01 rms(broyden)= 0.13441E+01
rms(prec ) = 0.14953E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6841
2.1910 0.9854 0.9854 0.6073 0.6073 0.5192 0.1381 0.3194 0.2779 0.2104
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.01580796
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406738.25772207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.54670598
PAW double counting = 69840.59129782 -68226.46495904
entropy T*S EENTRO = -0.01069134
eigenvalues EBANDS = -2460.53235540
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -354.08004954 eV
energy without entropy = -354.06935820 energy(sigma->0) = -354.07648576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10507
total energy-change (2. order) :-0.5627671E+01 (-0.1456382E+00)
number of electron 674.0000011 magnetization 47.7368198
augmentation part 201.2852919 magnetization 31.9953543
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.710742 electrons x Angstroem
Tr[quadrupol] -14374.427951
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014779 eV
added-field ion interaction 41.801228 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93147E+00 rms(broyden)= 0.93130E+00
rms(prec ) = 0.96871E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7246
2.2752 1.2181 1.2181 0.6372 0.6372 0.6091 0.4645 0.1380 0.3128 0.2559
0.2050
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1395.43878755
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406638.17441300
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.80673258
PAW double counting = 69950.39082557 -68334.86472799
entropy T*S EENTRO = -0.00603639
eigenvalues EBANDS = -2589.33075566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.70772081 eV
energy without entropy = -359.70168442 energy(sigma->0) = -359.70570868
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11390
total energy-change (2. order) :-0.6908839E+01 (-0.2359473E+00)
number of electron 674.0000011 magnetization 45.6617678
augmentation part 200.7150415 magnetization 30.9060050
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.831842 electrons x Angstroem
Tr[quadrupol] -14371.596689
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020244 eV
added-field ion interaction 53.887397 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10659E+01 rms(broyden)= 0.10650E+01
rms(prec ) = 0.11546E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7216
2.3348 1.3691 1.3691 0.6530 0.6530 0.5335 0.5335 0.1380 0.3594 0.2828
0.2198 0.2128
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1407.51949050
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406612.15021385
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.20391411
PAW double counting = 69984.77707387 -68367.06641032
entropy T*S EENTRO = 0.00180682
eigenvalues EBANDS = -2631.93408698
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -366.61655932 eV
energy without entropy = -366.61836615 energy(sigma->0) = -366.61716160
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10739
total energy-change (2. order) :-0.1629764E+01 (-0.1082888E+00)
number of electron 674.0000011 magnetization 44.8965714
augmentation part 200.6426781 magnetization 30.5258548
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.961474 electrons x Angstroem
Tr[quadrupol] -14368.578867
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027045 eV
added-field ion interaction 65.153738 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10018E+01 rms(broyden)= 0.10017E+01
rms(prec ) = 0.12104E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6972
2.2996 1.3961 1.3961 0.6890 0.6890 0.4525 0.4525 0.4701 0.1380 0.3024
0.3024 0.2776 0.1985
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.77903054
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406564.60276231
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.01752076
PAW double counting = 69953.20260072 -68334.25777351
entropy T*S EENTRO = -0.01022095
eigenvalues EBANDS = -2693.40658528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.24632349 eV
energy without entropy = -368.23610254 energy(sigma->0) = -368.24291651
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10353
total energy-change (2. order) :-0.5225842E+00 (-0.3016855E-01)
number of electron 674.0000011 magnetization 42.4017241
augmentation part 200.6531078 magnetization 28.4292925
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.008741 electrons x Angstroem
Tr[quadrupol] -14367.791539
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.029769 eV
added-field ion interaction 62.337335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98296E+00 rms(broyden)= 0.98294E+00
rms(prec ) = 0.12072E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
1.9114 1.9114 1.1981 0.9120 0.9120 0.5669 0.5669 0.6123 0.1380 0.3733
0.3149 0.2752 0.2263 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.95990368
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406556.99496186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.99637618
PAW double counting = 69909.83591046 -68290.42203708
entropy T*S EENTRO = -0.01273938
eigenvalues EBANDS = -2699.16322623
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -368.76890771 eV
energy without entropy = -368.75616833 energy(sigma->0) = -368.76466125
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11957
total energy-change (2. order) :-0.4133863E+01 (-0.1243576E+00)
number of electron 674.0000011 magnetization 40.8293999
augmentation part 200.6982760 magnetization 27.8410583
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.961556 electrons x Angstroem
Tr[quadrupol] -14367.914750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027049 eV
added-field ion interaction 56.552465 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99629E+00 rms(broyden)= 0.99563E+00
rms(prec ) = 0.12102E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7227
2.1814 2.1814 0.9993 0.9993 0.7704 0.7704 0.5714 0.5714 0.1380 0.3302
0.3302 0.3423 0.2384 0.2165 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1410.17775288
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406572.93344412
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.30328083
PAW double counting = 69773.10187418 -68152.16624267
entropy T*S EENTRO = -0.01030414
eigenvalues EBANDS = -2680.40755455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -372.90277106 eV
energy without entropy = -372.89246691 energy(sigma->0) = -372.89933634
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11041
total energy-change (2. order) :-0.1990934E+01 (-0.3885032E-01)
number of electron 674.0000011 magnetization 37.0794472
augmentation part 200.5272537 magnetization 24.6042074
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.847952 electrons x Angstroem
Tr[quadrupol] -14368.999786
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021035 eV
added-field ion interaction 49.871053 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83240E+00 rms(broyden)= 0.83224E+00
rms(prec ) = 0.10421E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7675
2.4756 2.4756 1.1858 1.1858 0.8115 0.6017 0.6017 0.6449 0.5038 0.3719
0.3719 0.1380 0.2545 0.2545 0.2015 0.2015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1403.50235536
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406603.51157072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.77229412
PAW double counting = 69702.24367143 -68080.52039310
entropy T*S EENTRO = -0.01817974
eigenvalues EBANDS = -2644.39374903
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.89370514 eV
energy without entropy = -374.87552540 energy(sigma->0) = -374.88764522
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12348
total energy-change (2. order) :-0.3986253E+01 (-0.1176430E+00)
number of electron 674.0000011 magnetization 33.6489445
augmentation part 200.5529403 magnetization 22.5547150
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.641236 electrons x Angstroem
Tr[quadrupol] -14370.776259
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012029 eV
added-field ion interaction 37.713363 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87123E+00 rms(broyden)= 0.87113E+00
rms(prec ) = 0.10865E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7960
2.7340 2.7340 1.3074 1.3074 0.6303 0.6303 0.6411 0.6411 0.5939 0.5939
0.3652 0.1380 0.3056 0.2738 0.2365 0.1997 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1391.35367154
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406645.79539828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.08501324
PAW double counting = 69615.33522372 -67993.16874684
entropy T*S EENTRO = -0.01763248
eigenvalues EBANDS = -2591.70395582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.87995839 eV
energy without entropy = -378.86232591 energy(sigma->0) = -378.87408090
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12242
total energy-change (2. order) :-0.2431365E+01 (-0.8877093E-01)
number of electron 674.0000011 magnetization 30.5807422
augmentation part 200.3903955 magnetization 20.8886534
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.399150 electrons x Angstroem
Tr[quadrupol] -14373.765348
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004661 eV
added-field ion interaction 21.093566 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66699E+00 rms(broyden)= 0.66689E+00
rms(prec ) = 0.78437E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8063
3.1135 2.6524 1.3785 1.3785 0.6540 0.6540 0.7319 0.7319 0.5997 0.5997
0.1380 0.3598 0.3158 0.3158 0.2451 0.2451 0.1997 0.1997
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.74124315
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406709.92631370
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.45623018
PAW double counting = 69512.29112210 -67889.27343118
entropy T*S EENTRO = -0.01073778
eigenvalues EBANDS = -2512.62130273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.31132341 eV
energy without entropy = -381.30058563 energy(sigma->0) = -381.30774415
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11863
total energy-change (2. order) :-0.2548163E+01 (-0.5745436E-01)
number of electron 674.0000011 magnetization 28.2052078
augmentation part 200.2773813 magnetization 19.5430332
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.176371 electrons x Angstroem
Tr[quadrupol] -14376.349282
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000910 eV
added-field ion interaction 8.794306 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60030E+00 rms(broyden)= 0.60021E+00
rms(prec ) = 0.69352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8254
3.6431 2.4816 1.4684 1.4684 0.7972 0.7972 0.6910 0.6910 0.6315 0.6315
0.3711 0.3711 0.3597 0.1380 0.2584 0.2584 0.2266 0.1990 0.1990
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.44573408
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406758.20102716
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.57555143
PAW double counting = 69461.03560226 -67837.74524415
entropy T*S EENTRO = -0.00916637
eigenvalues EBANDS = -2452.99280329
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.85948667 eV
energy without entropy = -383.85032030 energy(sigma->0) = -383.85643121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11457
total energy-change (2. order) :-0.1372484E+01 (-0.3188841E-01)
number of electron 674.0000011 magnetization 24.4257078
augmentation part 200.2523358 magnetization 16.6116945
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.082899 electrons x Angstroem
Tr[quadrupol] -14378.274207
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000201 eV
added-field ion interaction 7.101688 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54503E+00 rms(broyden)= 0.54503E+00
rms(prec ) = 0.61602E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8815
4.5912 2.4472 1.6089 1.6089 0.9930 0.9930 0.6308 0.6308 0.6693 0.6693
0.4946 0.4000 0.1380 0.3561 0.3088 0.2615 0.2384 0.1997 0.1997 0.1907
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.75382482
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406788.25423416
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.51348908
PAW double counting = 69457.22219955 -67834.20471158
entropy T*S EENTRO = -0.01489468
eigenvalues EBANDS = -2421.27951057
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.23197101 eV
energy without entropy = -385.21707633 energy(sigma->0) = -385.22700611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12588
total energy-change (2. order) :-0.1908035E+01 (-0.7061982E-01)
number of electron 674.0000011 magnetization 20.0349018
augmentation part 200.1616386 magnetization 14.0585118
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.255674 electrons x Angstroem
Tr[quadrupol] -14381.680168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001912 eV
added-field ion interaction -12.748560 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57177E+00 rms(broyden)= 0.57166E+00
rms(prec ) = 0.65895E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8789
4.9954 2.4970 1.6524 1.6524 1.0329 1.0329 0.6751 0.6751 0.6295 0.6295
0.5021 0.4097 0.3651 0.3041 0.1380 0.2653 0.2336 0.2019 0.2019 0.1988
0.1643
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.90186573
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406836.84332396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.09649270
PAW double counting = 69418.76614361 -67796.18250828
entropy T*S EENTRO = -0.01981102
eigenvalues EBANDS = -2352.89073089
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.14000558 eV
energy without entropy = -387.12019456 energy(sigma->0) = -387.13340190
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12633
total energy-change (2. order) :-0.9440643E+00 (-0.6383535E-01)
number of electron 674.0000011 magnetization 19.2691497
augmentation part 200.1905434 magnetization 15.1722815
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.426045 electrons x Angstroem
Tr[quadrupol] -14384.488270
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005310 eV
added-field ion interaction -33.955370 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52766E+00 rms(broyden)= 0.52763E+00
rms(prec ) = 0.55040E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8398
4.9949 2.4967 1.6503 1.6503 1.0326 1.0326 0.6744 0.6744 0.6297 0.6297
0.5040 0.4080 0.3657 0.3044 0.1380 0.2653 0.2334 0.2029 0.2029 0.1992
0.1675 0.0184
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.69165721
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406886.67790488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.58722966
PAW double counting = 69317.80611672 -67695.24577003
entropy T*S EENTRO = -0.02616706
eigenvalues EBANDS = -2282.25109804
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.08406988 eV
energy without entropy = -388.05790282 energy(sigma->0) = -388.07534753
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10467
total energy-change (2. order) :-0.3931003E+00 (-0.2972215E-02)
number of electron 674.0000011 magnetization 19.1808448
augmentation part 200.1939302 magnetization 15.4306679
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.424613 electrons x Angstroem
Tr[quadrupol] -14384.463694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005275 eV
added-field ion interaction -40.175670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51994E+00 rms(broyden)= 0.51993E+00
rms(prec ) = 0.54117E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8281
4.9912 2.4945 1.6653 1.6653 1.0263 1.0263 0.6719 0.6719 0.6306 0.6306
0.5045 0.2827 0.2827 0.4018 0.3651 0.3058 0.1380 0.2639 0.2331 0.2175
0.2000 0.2000 0.1770
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1313.47139268
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406891.17963264
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.21148073
PAW double counting = 69310.38193697 -67687.92606663
entropy T*S EENTRO = -0.02427548
eigenvalues EBANDS = -2271.44387236
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.47717019 eV
energy without entropy = -388.45289472 energy(sigma->0) = -388.46907837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10888
total energy-change (2. order) :-0.5100302E-01 (-0.7863624E-03)
number of electron 674.0000011 magnetization 20.5918572
augmentation part 200.1954268 magnetization 16.8895952
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.413996 electrons x Angstroem
Tr[quadrupol] -14384.363166
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005014 eV
added-field ion interaction -41.641592 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52013E+00 rms(broyden)= 0.52013E+00
rms(prec ) = 0.54041E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8581
5.1380 2.4281 1.6316 1.6316 1.2688 1.0631 1.0631 0.7039 0.7039 0.6246
0.6246 0.4449 0.4449 0.3758 0.3758 0.3578 0.1380 0.2966 0.2617 0.2379
0.2060 0.1985 0.1985 0.1757
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.00573127
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406891.71857319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.15718601
PAW double counting = 69310.32702257 -67687.88737741
entropy T*S EENTRO = -0.02384876
eigenvalues EBANDS = -2269.42018024
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.52817321 eV
energy without entropy = -388.50432445 energy(sigma->0) = -388.52022363
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12845
total energy-change (2. order) : 0.6522788E-01 (-0.5114914E-02)
number of electron 674.0000011 magnetization 20.9544184
augmentation part 200.5473440 magnetization 16.5591833
DIPCOR: dipole corrections for dipol
direction 3 min pos 278,
dipolmoment 0.000000 0.000000 -0.297779 electrons x Angstroem
Tr[quadrupol] -14384.250507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002594 eV
added-field ion interaction -30.840380 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93446E+00 rms(broyden)= 0.93243E+00
rms(prec ) = 0.10483E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8490
5.1627 2.3928 1.7615 1.6193 1.6193 1.1064 1.1064 0.7073 0.7073 0.6259
0.6259 0.4692 0.4692 0.3564 0.3564 0.3488 0.1380 0.2933 0.2617 0.2370
0.2043 0.2003 0.1988 0.1763 0.0817
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.80936396
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406890.50496649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.50844018
PAW double counting = 69345.86032134 -67723.29669139
entropy T*S EENTRO = -0.01997064
eigenvalues EBANDS = -2281.85130882
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.46294534 eV
energy without entropy = -388.44297469 energy(sigma->0) = -388.45628846
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11918
total energy-change (2. order) : 0.8985199E+00 (-0.3862250E-02)
number of electron 674.0000011 magnetization 19.2513961
augmentation part 200.4014955 magnetization 14.8470916
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.290222 electrons x Angstroem
Tr[quadrupol] -14384.549477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002464 eV
added-field ion interaction -30.923642 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79464E+00 rms(broyden)= 0.79448E+00
rms(prec ) = 0.91887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8142
5.4158 2.3924 1.6209 1.6209 1.0624 1.0624 0.7690 0.7690 0.6850 0.6850
0.6292 0.6292 0.4918 0.4918 0.3533 0.3533 0.3435 0.1380 0.2828 0.2585
0.2376 0.2000 0.2000 0.1926 0.1703 0.1154
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.72623124
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406898.86475969
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.39373179
PAW double counting = 69365.40566859 -67742.87199285
entropy T*S EENTRO = -0.02521893
eigenvalues EBANDS = -2273.35995208
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.56442539 eV
energy without entropy = -387.53920647 energy(sigma->0) = -387.55601908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12874
total energy-change (2. order) :-0.2753425E+00 (-0.5705480E-02)
number of electron 674.0000011 magnetization 19.5703713
augmentation part 200.2090032 magnetization 15.6400401
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.358651 electrons x Angstroem
Tr[quadrupol] -14385.013394
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003763 eV
added-field ion interaction -38.214903 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72390E+00 rms(broyden)= 0.72295E+00
rms(prec ) = 0.83474E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8408
5.6010 2.2441 1.6281 1.6281 1.3662 1.3662 1.0481 1.0481 0.6941 0.6941
0.6261 0.6261 0.5278 0.5278 0.3598 0.3598 0.3312 0.1380 0.2952 0.2648
0.2401 0.2401 0.2002 0.2002 0.1849 0.1584 0.1037
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1315.43367204
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406906.81522253
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.23102530
PAW double counting = 69322.37760960 -67699.59267955
entropy T*S EENTRO = -0.02224906
eigenvalues EBANDS = -2258.48379020
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.83976787 eV
energy without entropy = -387.81751881 energy(sigma->0) = -387.83235151
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12238
total energy-change (2. order) :-0.2830597E+00 (-0.4666940E-02)
number of electron 674.0000011 magnetization 19.2807672
augmentation part 200.3367490 magnetization 14.8314150
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.275518 electrons x Angstroem
Tr[quadrupol] -14384.569526
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002221 eV
added-field ion interaction -29.356912 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80205E+00 rms(broyden)= 0.80133E+00
rms(prec ) = 0.92572E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8111
5.5984 2.2441 1.6281 1.6281 1.3696 1.3696 1.0485 1.0485 0.6941 0.6941
0.6261 0.6261 0.5277 0.5277 0.3597 0.3597 0.3312 0.2952 0.1380 0.2648
0.2401 0.2401 0.2002 0.2002 0.1849 0.1583 0.0051 0.1035
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.29320469
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406892.49892769
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.90860991
PAW double counting = 69383.08739096 -67760.55226495
entropy T*S EENTRO = -0.02025178
eigenvalues EBANDS = -2281.37245521
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.12282753 eV
energy without entropy = -388.10257575 energy(sigma->0) = -388.11607693
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10724
total energy-change (2. order) : 0.5392949E-01 (-0.9231208E-03)
number of electron 674.0000011 magnetization 18.6184129
augmentation part 200.3421149 magnetization 14.2685910
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.285314 electrons x Angstroem
Tr[quadrupol] -14384.698135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002382 eV
added-field ion interaction -30.400654 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83203E+00 rms(broyden)= 0.83199E+00
rms(prec ) = 0.96222E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8115
5.7702 2.2310 1.6257 1.6257 1.1861 1.1861 0.8414 1.0290 1.0290 0.6954
0.6954 0.6257 0.6257 0.5315 0.5315 0.3660 0.3660 0.3284 0.2982 0.1380
0.2710 0.2456 0.2456 0.2024 0.2024 0.1860 0.1860 0.1588 0.1095
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.24930208
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406894.66768368
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.03263081
PAW double counting = 69374.36495986 -67751.78438330
entropy T*S EENTRO = -0.01929028
eigenvalues EBANDS = -2278.27630005
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.06889804 eV
energy without entropy = -388.04960776 energy(sigma->0) = -388.06246794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11571
total energy-change (2. order) : 0.2265090E-01 (-0.1745846E-02)
number of electron 674.0000011 magnetization 16.7719274
augmentation part 200.3913856 magnetization 12.7625124
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.310697 electrons x Angstroem
Tr[quadrupol] -14384.889097
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002824 eV
added-field ion interaction -33.105264 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.87600E+00 rms(broyden)= 0.87588E+00
rms(prec ) = 0.10090E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8348
6.0515 2.2259 1.6236 1.6236 1.4751 1.4751 1.2526 1.0256 1.0256 0.6914
0.6914 0.6247 0.6247 0.5327 0.5327 0.3710 0.3710 0.3319 0.1380 0.2839
0.2839 0.2559 0.2559 0.2131 0.2131 0.2016 0.2016 0.1827 0.1549 0.1090
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1320.54425005
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406897.58860707
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.11705393
PAW double counting = 69359.43745964 -67736.83106952
entropy T*S EENTRO = -0.01884074
eigenvalues EBANDS = -2272.73835996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.04624713 eV
energy without entropy = -388.02740639 energy(sigma->0) = -388.03996689
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13819
total energy-change (2. order) :-0.1116085E+00 (-0.5303594E-02)
number of electron 674.0000011 magnetization 8.7960674
augmentation part 200.5188687 magnetization 5.8632257
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 -0.385211 electrons x Angstroem
Tr[quadrupol] -14385.329046
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004341 eV
added-field ion interaction -41.044866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.98104E+00 rms(broyden)= 0.98000E+00
rms(prec ) = 0.11138E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9295
8.0065 2.3273 2.3273 2.1676 1.5591 1.5591 1.1942 1.0124 1.0124 0.6789
0.6789 0.6229 0.6229 0.5173 0.5173 0.3987 0.3987 0.3734 0.3323 0.3323
0.2870 0.2677 0.1380 0.2378 0.2300 0.1991 0.1991 0.1851 0.1614 0.1614
0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1312.60313051
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406902.53085392
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.06463576
PAW double counting = 69316.70230842 -67694.08531067
entropy T*S EENTRO = -0.00997821
eigenvalues EBANDS = -2259.93365404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.15785562 eV
energy without entropy = -388.14787740 energy(sigma->0) = -388.15452955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17045
total energy-change (2. order) :-0.7586456E+00 (-0.4076106E-01)
number of electron 674.0000011 magnetization 5.0293289
augmentation part 200.4104622 magnetization 4.0790761
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.653337 electrons x Angstroem
Tr[quadrupol] -14387.321305
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012488 eV
added-field ion interaction -65.715565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.78087E+00 rms(broyden)= 0.77946E+00
rms(prec ) = 0.84673E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0446
12.3072 2.3069 2.3069 2.2159 1.5062 1.5062 1.0995 1.0022 1.0022 0.6303
0.6303 0.6311 0.6311 0.6441 0.4788 0.4788 0.4474 0.3682 0.3682 0.3425
0.3425 0.2895 0.1380 0.2642 0.2409 0.2318 0.1992 0.1992 0.1864 0.1670
0.1565 0.1089
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1287.92428518
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406917.04065733
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.42420120
PAW double counting = 69186.39627394 -67563.87390180
entropy T*S EENTRO = -0.00541124
eigenvalues EBANDS = -2220.77315770
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.91650122 eV
energy without entropy = -388.91108998 energy(sigma->0) = -388.91469747
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15640
total energy-change (2. order) :-0.1152043E+01 (-0.1286819E-01)
number of electron 674.0000011 magnetization 4.9586232
augmentation part 200.5031119 magnetization 4.9036516
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.767145 electrons x Angstroem
Tr[quadrupol] -14389.238829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017217 eV
added-field ion interaction -72.585045 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86214E+00 rms(broyden)= 0.86202E+00
rms(prec ) = 0.95873E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0946
14.1370 2.3850 2.3850 2.2298 1.5217 1.5217 0.9909 1.0425 1.0425 0.6673
0.6673 0.6159 0.6159 0.6354 0.6354 0.6264 0.4891 0.3843 0.3843 0.3354
0.3354 0.3326 0.1380 0.2609 0.2609 0.2409 0.2244 0.1990 0.1990 0.1861
0.1631 0.1580 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1281.05007575
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406930.93807396
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.20679286
PAW double counting = 69158.89986512 -67536.68780392
entropy T*S EENTRO = -0.01865510
eigenvalues EBANDS = -2199.61261169
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.06854441 eV
energy without entropy = -390.04988931 energy(sigma->0) = -390.06232604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15531
total energy-change (2. order) :-0.2098296E+00 (-0.1158975E-01)
number of electron 674.0000011 magnetization 4.6113360
augmentation part 200.4121222 magnetization 3.4357265
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.730940 electrons x Angstroem
Tr[quadrupol] -14389.662053
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015630 eV
added-field ion interaction -66.978582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72032E+00 rms(broyden)= 0.71722E+00
rms(prec ) = 0.80884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1307
15.5481 2.4462 2.4462 2.2410 1.5779 1.5779 0.9750 1.1511 1.1511 0.7580
0.7580 0.6156 0.6156 0.5961 0.5961 0.5600 0.5600 0.4011 0.4011 0.3883
0.3406 0.3406 0.2855 0.1380 0.2591 0.2458 0.2374 0.2195 0.1989 0.1989
0.1858 0.1612 0.1593 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1286.65812505
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406921.24820454
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.65243152
PAW double counting = 69193.45050105 -67571.74174898
entropy T*S EENTRO = -0.00589448
eigenvalues EBANDS = -2214.07545013
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.27837397 eV
energy without entropy = -390.27247949 energy(sigma->0) = -390.27640915
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15413
total energy-change (2. order) :-0.6263158E+00 (-0.9079315E-02)
number of electron 674.0000011 magnetization 3.9804772
augmentation part 200.4066626 magnetization 2.8190983
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.729048 electrons x Angstroem
Tr[quadrupol] -14390.152829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015550 eV
added-field ion interaction -62.454831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60477E+00 rms(broyden)= 0.60441E+00
rms(prec ) = 0.69693E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1699
17.1218 2.5649 2.5649 2.2198 1.5852 1.5852 1.2753 1.2753 0.9750 0.8168
0.8168 0.6217 0.6217 0.5673 0.5673 0.5625 0.5625 0.4438 0.4438 0.4352
0.3402 0.3402 0.3046 0.1380 0.2617 0.2617 0.2411 0.2239 0.1985 0.1985
0.1966 0.1859 0.1622 0.1584 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1291.18195730
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406909.78847834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.70923863
PAW double counting = 69216.28316697 -67595.15811658
entropy T*S EENTRO = -0.00349078
eigenvalues EBANDS = -2229.16083351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.90468978 eV
energy without entropy = -390.90119900 energy(sigma->0) = -390.90352618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14741
total energy-change (2. order) :-0.3562659E+00 (-0.6038317E-02)
number of electron 674.0000011 magnetization 2.9400049
augmentation part 200.3354061 magnetization 2.2183406
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.744027 electrons x Angstroem
Tr[quadrupol] -14390.333203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016195 eV
added-field ion interaction -59.298208 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35011E+00 rms(broyden)= 0.34920E+00
rms(prec ) = 0.41326E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2339
19.7188 2.7160 2.7160 2.0925 1.5224 1.5224 1.3983 1.3983 0.9763 0.8825
0.8825 0.6260 0.6260 0.6061 0.6061 0.5452 0.5452 0.5426 0.4223 0.4223
0.3825 0.3447 0.3447 0.2946 0.2580 0.2476 0.2408 0.1380 0.2227 0.1989
0.1989 0.1861 0.1654 0.1597 0.1597 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1294.33793420
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406895.22847782
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.94790789
PAW double counting = 69246.05785795 -67625.61810220
entropy T*S EENTRO = -0.00215852
eigenvalues EBANDS = -2245.78778367
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.26095564 eV
energy without entropy = -391.25879712 energy(sigma->0) = -391.26023613
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13917
total energy-change (2. order) :-0.5484927E+00 (-0.4278744E-02)
number of electron 674.0000011 magnetization 2.3594022
augmentation part 200.3403785 magnetization 1.9942145
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.731090 electrons x Angstroem
Tr[quadrupol] -14390.093848
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015637 eV
added-field ion interaction -53.904528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20999E+00 rms(broyden)= 0.20906E+00
rms(prec ) = 0.23046E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2662
21.4248 2.8438 2.8438 1.9888 1.5177 1.5177 0.9767 1.3633 1.3633 0.9626
0.9626 0.6258 0.6258 0.6610 0.6610 0.5419 0.5419 0.5947 0.4155 0.4155
0.4316 0.3661 0.3248 0.3248 0.2762 0.1380 0.2600 0.2434 0.2352 0.2258
0.1990 0.1990 0.1859 0.1583 0.1613 0.1613 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.73217247
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406868.21792443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.00984086
PAW double counting = 69288.13223814 -67668.49035442
entropy T*S EENTRO = 0.00028240
eigenvalues EBANDS = -2277.00756987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.80944831 eV
energy without entropy = -391.80973072 energy(sigma->0) = -391.80954245
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11792
total energy-change (2. order) :-0.3493281E+00 (-0.1080576E-02)
number of electron 674.0000011 magnetization 2.0662607
augmentation part 200.4157349 magnetization 1.6738188
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.688368 electrons x Angstroem
Tr[quadrupol] -14389.559920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013863 eV
added-field ion interaction -48.700670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18223E+00 rms(broyden)= 0.18211E+00
rms(prec ) = 0.20140E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2641
21.9312 2.8948 2.8948 1.9150 1.5360 1.5360 1.3649 1.3649 0.9775 1.0438
1.0438 0.6758 0.6758 0.6244 0.6244 0.5508 0.5508 0.5435 0.5026 0.4189
0.4189 0.4162 0.3272 0.3272 0.3180 0.2866 0.2591 0.1380 0.2423 0.2338
0.2245 0.1990 0.1990 0.1860 0.1630 0.1586 0.1586 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1304.93780458
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406846.60454739
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.53621669
PAW double counting = 69303.97095004 -67684.53488116
entropy T*S EENTRO = -0.00199578
eigenvalues EBANDS = -2303.49418994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.15877642 eV
energy without entropy = -392.15678064 energy(sigma->0) = -392.15811116
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10798
total energy-change (2. order) :-0.8747767E-01 (-0.5082956E-03)
number of electron 674.0000011 magnetization 1.8307257
augmentation part 200.4224997 magnetization 1.5038396
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.650808 electrons x Angstroem
Tr[quadrupol] -14389.099964
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012391 eV
added-field ion interaction -44.101622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17001E+00 rms(broyden)= 0.17000E+00
rms(prec ) = 0.18853E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2636
22.1006 2.9560 2.9560 1.7194 1.5866 1.5866 1.4389 1.4389 0.9783 1.1735
1.1735 0.7412 0.7412 0.6144 0.6144 0.5658 0.5658 0.5779 0.5779 0.4329
0.4329 0.4392 0.3648 0.3408 0.3408 0.2945 0.1380 0.2606 0.2606 0.2419
0.2297 0.2262 0.1990 0.1990 0.1859 0.1624 0.1589 0.1589 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1309.53832472
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406831.14507113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.38497402
PAW double counting = 69310.09644330 -67690.69888572
entropy T*S EENTRO = -0.00166309
eigenvalues EBANDS = -2323.45224273
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.24625409 eV
energy without entropy = -392.24459100 energy(sigma->0) = -392.24569973
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12191
total energy-change (2. order) :-0.9114743E-01 (-0.1588397E-02)
number of electron 674.0000011 magnetization 1.7016125
augmentation part 200.4061184 magnetization 1.5071193
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.562038 electrons x Angstroem
Tr[quadrupol] -14387.975119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009241 eV
added-field ion interaction -36.409237 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12195E+00 rms(broyden)= 0.12137E+00
rms(prec ) = 0.13327E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2646
21.9535 3.1186 3.1186 1.6878 1.6878 1.5868 1.5868 1.5083 1.2599 1.2599
0.9786 0.8123 0.8123 0.6208 0.6208 0.6418 0.6418 0.5565 0.5565 0.4840
0.4252 0.4252 0.4370 0.3429 0.3429 0.3145 0.2849 0.1380 0.2549 0.2549
0.2415 0.2306 0.2252 0.1990 0.1990 0.1859 0.1625 0.1588 0.1588 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.23385935
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406800.22405242
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.15081707
PAW double counting = 69323.20270543 -67703.92938552
entropy T*S EENTRO = 0.00090157
eigenvalues EBANDS = -2361.80411353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.33740152 eV
energy without entropy = -392.33830309 energy(sigma->0) = -392.33770204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13380
total energy-change (2. order) :-0.1430207E+00 (-0.3219927E-02)
number of electron 674.0000011 magnetization 1.3632306
augmentation part 200.4288502 magnetization 1.2345872
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.414639 electrons x Angstroem
Tr[quadrupol] -14386.105088
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005030 eV
added-field ion interaction -24.386395 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80958E-01 rms(broyden)= 0.79948E-01
rms(prec ) = 0.87360E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2670
22.0316 3.2899 3.2899 1.8016 1.7580 1.7580 1.6064 1.6064 0.9787 1.1912
1.1912 0.7914 0.7914 0.7199 0.7199 0.6218 0.6218 0.5606 0.5606 0.5655
0.4262 0.4262 0.4683 0.3844 0.3367 0.3367 0.3183 0.2836 0.1380 0.2563
0.2501 0.2415 0.2287 0.2249 0.1990 0.1990 0.1859 0.1625 0.1588 0.1588
0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.26091291
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406753.12125233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.81452975
PAW double counting = 69338.18421192 -67719.05289410
entropy T*S EENTRO = 0.00183733
eigenvalues EBANDS = -2420.59963420
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.48042218 eV
energy without entropy = -392.48225951 energy(sigma->0) = -392.48103463
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13260
total energy-change (2. order) :-0.2323539E+00 (-0.2718281E-02)
number of electron 674.0000011 magnetization 1.0410601
augmentation part 200.6692171 magnetization 1.5950802
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.280047 electrons x Angstroem
Tr[quadrupol] -14384.351468
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002294 eV
added-field ion interaction -14.799448 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46512E+00 rms(broyden)= 0.46173E+00
rms(prec ) = 0.50151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2637
22.5157 3.3312 3.3312 1.8923 1.6902 1.6902 1.7148 1.7148 0.9786 1.1939
1.1939 0.8284 0.8284 0.7392 0.7392 0.6224 0.6224 0.5572 0.5572 0.5107
0.5107 0.4256 0.4256 0.3658 0.3658 0.3387 0.3387 0.2870 0.1380 0.2610
0.2610 0.2409 0.2409 0.2251 0.2251 0.1990 0.1990 0.1859 0.1625 0.1588
0.1588 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.85059530
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406711.98369890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.54221976
PAW double counting = 69335.20645221 -67716.07869277
entropy T*S EENTRO = 0.00063582
eigenvalues EBANDS = -2471.28215404
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.71277609 eV
energy without entropy = -392.71341190 energy(sigma->0) = -392.71298803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11615
total energy-change (2. order) : 0.1286218E+00 (-0.1310571E-02)
number of electron 674.0000011 magnetization 0.6524282
augmentation part 200.5993670 magnetization 1.0108643
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.232097 electrons x Angstroem
Tr[quadrupol] -14383.579687
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001576 eV
added-field ion interaction -11.572937 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29535E+00 rms(broyden)= 0.29519E+00
rms(prec ) = 0.31887E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2667
22.6565 3.4927 3.4927 2.1721 1.8157 1.8157 1.6279 1.6279 0.9786 1.1821
1.1821 0.9961 0.7636 0.7636 0.7029 0.6211 0.6211 0.5590 0.5590 0.5317
0.5317 0.4643 0.4219 0.4219 0.3902 0.3453 0.3453 0.3021 0.3021 0.1380
0.2691 0.2669 0.2410 0.2410 0.2271 0.2271 0.1990 0.1990 0.1859 0.1625
0.1588 0.1588 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.07782485
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406694.97296779
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.52819678
PAW double counting = 69341.21781648 -67722.11376233
entropy T*S EENTRO = -0.00338018
eigenvalues EBANDS = -2491.34974862
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.58415427 eV
energy without entropy = -392.58077409 energy(sigma->0) = -392.58302755
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12611
total energy-change (2. order) :-0.2320040E+00 (-0.1750188E-02)
number of electron 674.0000011 magnetization 0.4926512
augmentation part 200.5533218 magnetization 0.6392102
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.125548 electrons x Angstroem
Tr[quadrupol] -14381.361667
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000461 eV
added-field ion interaction -10.755192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14834E+00 rms(broyden)= 0.14683E+00
rms(prec ) = 0.16104E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2758
22.5365 4.6683 2.7824 2.7824 1.7106 1.7106 1.7134 1.7134 0.9786 1.1944
1.1944 1.1538 0.8101 0.8101 0.6230 0.6230 0.5542 0.5542 0.5775 0.5775
0.5515 0.5515 0.4249 0.4249 0.4495 0.3558 0.3558 0.3447 0.3115 0.3115
0.1380 0.2690 0.2690 0.2423 0.2423 0.2265 0.2265 0.1990 0.1990 0.1859
0.1625 0.1588 0.1588 0.1088
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.89668432
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406652.01311530
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.14721857
PAW double counting = 69359.69184213 -67740.62345054
entropy T*S EENTRO = -0.00278958
eigenvalues EBANDS = -2534.94441442
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.81615828 eV
energy without entropy = -392.81336870 energy(sigma->0) = -392.81522842
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12235
total energy-change (2. order) :-0.2218937E+00 (-0.1356520E-02)
number of electron 674.0000011 magnetization 0.4239091
augmentation part 200.5592205 magnetization 0.5671924
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 -0.048232 electrons x Angstroem
Tr[quadrupol] -14379.990947
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000068 eV
added-field ion interaction -4.851360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13601E+00 rms(broyden)= 0.13593E+00
rms(prec ) = 0.15066E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2838
22.7153 4.4840 3.1140 1.7518 1.7518 0.9456 1.4005 1.4005 1.3075 1.3075
0.9467 0.9467 0.6442 0.6442 0.5679 0.5679 0.5575 0.5094 0.5094 0.4409
0.4409 0.4279 0.0995 0.0927 0.3589 0.1530 0.1595 0.1619 0.3008 0.3008
0.2882 0.2882 0.1881 0.1944 0.1993 0.2191 0.2338 0.2476 0.2404 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.80090968
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406623.35515829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.87353072
PAW double counting = 69369.59879868 -67750.51770093
entropy T*S EENTRO = -0.00265366
eigenvalues EBANDS = -2569.46764470
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.03805197 eV
energy without entropy = -393.03539831 energy(sigma->0) = -393.03716742
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11786
total energy-change (2. order) :-0.7424074E-01 (-0.7293332E-03)
number of electron 674.0000011 magnetization 0.4965118
augmentation part 200.4869730 magnetization 0.4967211
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 -0.109348 electrons x Angstroem
Tr[quadrupol] -14380.406071
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000350 eV
added-field ion interaction -12.303736 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54627E-01 rms(broyden)= 0.52576E-01
rms(prec ) = 0.62416E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2860
22.5326 5.0393 3.1051 1.7455 1.7455 0.9544 1.5985 1.5985 1.3072 1.3072
0.9471 0.9471 0.6669 0.6669 0.6378 0.6378 0.4402 0.4402 0.4692 0.4692
0.5072 0.5072 0.5038 0.0963 0.0963 0.3562 0.1545 0.1595 0.1621 0.3057
0.2921 0.2921 0.1883 0.1945 0.1992 0.2583 0.2583 0.2190 0.2331 0.2455
0.2422
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.34825199
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406640.52164572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.88495810
PAW double counting = 69358.22874095 -67739.06698170
entropy T*S EENTRO = 0.00052837
eigenvalues EBANDS = -2545.01801122
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.11229271 eV
energy without entropy = -393.11282108 energy(sigma->0) = -393.11246883
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11290
total energy-change (2. order) :-0.1130029E+00 (-0.4309876E-03)
number of electron 674.0000011 magnetization 0.4208583
augmentation part 200.4823750 magnetization 0.3352682
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.086394 electrons x Angstroem
Tr[quadrupol] -14380.209999
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000218 eV
added-field ion interaction -5.854428 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52732E-01 rms(broyden)= 0.52389E-01
rms(prec ) = 0.58788E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2929
22.6300 5.8640 2.8969 1.7320 1.7320 0.9628 1.5513 1.5513 1.4020 1.4020
0.9361 0.9361 0.7788 0.7788 0.7206 0.7206 0.5367 0.5367 0.5061 0.5061
0.4976 0.4186 0.4186 0.0960 0.0960 0.3462 0.3462 0.1560 0.1593 0.1621
0.3022 0.2892 0.2892 0.1874 0.1972 0.1972 0.2607 0.2607 0.2201 0.2330
0.2431 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.79769142
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406635.08901441
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.77846070
PAW double counting = 69366.76884126 -67747.65457030
entropy T*S EENTRO = 0.00000583
eigenvalues EBANDS = -2556.85857661
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.22529558 eV
energy without entropy = -393.22530140 energy(sigma->0) = -393.22529752
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11894
total energy-change (2. order) :-0.8394188E-01 (-0.6258544E-03)
number of electron 674.0000011 magnetization 0.2953351
augmentation part 200.4640434 magnetization 0.2401834
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.090365 electrons x Angstroem
Tr[quadrupol] -14379.827156
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000239 eV
added-field ion interaction -4.236201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36446E-01 rms(broyden)= 0.36275E-01
rms(prec ) = 0.42693E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3159
22.7981 6.8598 2.6319 2.6319 1.7604 1.7604 0.9501 1.3792 1.3792 1.0751
1.0751 0.9673 0.8451 0.8451 0.7547 0.7547 0.5563 0.5563 0.5374 0.5374
0.4185 0.4185 0.4179 0.4179 0.3715 0.0880 0.0969 0.3102 0.2964 0.2919
0.2919 0.1573 0.1590 0.1621 0.1874 0.1972 0.1972 0.2210 0.2331 0.2533
0.2533 0.2426 0.2437
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.41589807
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406627.96806528
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.68892729
PAW double counting = 69372.08886646 -67753.03664796
entropy T*S EENTRO = 0.00082601
eigenvalues EBANDS = -2565.53090859
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.30923746 eV
energy without entropy = -393.31006347 energy(sigma->0) = -393.30951280
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11764
total energy-change (2. order) :-0.2460506E-01 (-0.5279005E-03)
number of electron 674.0000011 magnetization 0.2237389
augmentation part 200.4777930 magnetization 0.2388920
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.084444 electrons x Angstroem
Tr[quadrupol] -14379.415386
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000209 eV
added-field ion interaction -3.706677 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30802E-01 rms(broyden)= 0.30384E-01
rms(prec ) = 0.37525E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3207
22.7662 7.6175 2.6625 2.6625 1.7593 1.7593 0.9514 1.3573 1.3573 1.2047
1.1072 1.1072 0.8505 0.8505 0.7558 0.7558 0.5911 0.5911 0.5362 0.5362
0.4543 0.4543 0.3902 0.3902 0.0894 0.0960 0.4141 0.3591 0.1622 0.1579
0.1589 0.1874 0.1972 0.1972 0.3029 0.2877 0.2877 0.2948 0.2210 0.2328
0.2586 0.2521 0.2425 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.94545230
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406620.38172685
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.66193633
PAW double counting = 69372.68842174 -67753.65784454
entropy T*S EENTRO = 0.00057926
eigenvalues EBANDS = -2573.62252728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.33384252 eV
energy without entropy = -393.33442178 energy(sigma->0) = -393.33403561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11431
total energy-change (2. order) :-0.2668635E-01 (-0.2774257E-03)
number of electron 674.0000011 magnetization 0.1391701
augmentation part 200.4792046 magnetization 0.1654790
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.082235 electrons x Angstroem
Tr[quadrupol] -14379.221586
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000198 eV
added-field ion interaction -3.364368 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23987E-01 rms(broyden)= 0.23927E-01
rms(prec ) = 0.26132E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2122
17.5817 7.3106 2.1950 2.1950 1.9195 1.9195 0.8427 1.2750 1.2750 1.2304
0.8381 0.6463 0.6463 0.6768 0.6768 0.5739 0.5739 0.4810 0.4810 0.0770
0.0879 0.4126 0.3726 0.3726 0.3309 0.3309 0.2806 0.2806 0.1579 0.1612
0.1690 0.1865 0.1967 0.2800 0.2706 0.2547 0.2409 0.2348 0.2258 0.2268
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.28777157
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406617.41704464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.64112083
PAW double counting = 69375.49634435 -67756.46738510
entropy T*S EENTRO = 0.00047547
eigenvalues EBANDS = -2576.93367788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.36052887 eV
energy without entropy = -393.36100434 energy(sigma->0) = -393.36068736
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11428
total energy-change (2. order) :-0.3862776E-01 (-0.1796825E-03)
number of electron 674.0000011 magnetization 0.2421809
augmentation part 200.4613807 magnetization 0.2611391
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.087044 electrons x Angstroem
Tr[quadrupol] -14379.058138
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction -4.080521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19535E-01 rms(broyden)= 0.19366E-01
rms(prec ) = 0.21990E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
17.4666 7.6504 2.7927 1.9691 1.9691 2.0880 0.8362 1.2866 1.2866 1.2078
0.9420 0.6330 0.6330 0.7085 0.6503 0.5741 0.5741 0.5331 0.5331 0.4906
0.0772 0.0879 0.3719 0.3719 0.3333 0.3333 0.3111 0.2882 0.2882 0.1573
0.1612 0.1661 0.1959 0.1847 0.2792 0.2698 0.2494 0.2393 0.2355 0.2239
0.2271
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.57159520
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406616.05053884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.59797494
PAW double counting = 69380.13239018 -67761.12284703
entropy T*S EENTRO = 0.00074195
eigenvalues EBANDS = -2577.56033957
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.39915663 eV
energy without entropy = -393.39989858 energy(sigma->0) = -393.39940395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11230
total energy-change (2. order) :-0.1391476E-01 (-0.1043396E-03)
number of electron 674.0000011 magnetization 0.1851528
augmentation part 200.4668256 magnetization 0.1715816
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.092514 electrons x Angstroem
Tr[quadrupol] -14378.993557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000250 eV
added-field ion interaction -4.889030 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11508E-01 rms(broyden)= 0.11492E-01
rms(prec ) = 0.12729E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2165
17.5525 7.8033 3.0876 2.1176 1.9629 1.9629 0.8333 1.2916 1.2916 1.2709
0.9720 0.7999 0.6267 0.6267 0.6293 0.6293 0.5995 0.5995 0.5031 0.5031
0.0776 0.0883 0.4025 0.3808 0.3655 0.3324 0.3324 0.1574 0.1611 0.1665
0.2843 0.2843 0.2982 0.1964 0.1848 0.2813 0.2639 0.2242 0.2242 0.2338
0.2392 0.2488
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.76305735
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406616.78430558
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.60168896
PAW double counting = 69381.37559284 -67762.36194787
entropy T*S EENTRO = 0.00065176
eigenvalues EBANDS = -2576.03967539
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.41307139 eV
energy without entropy = -393.41372315 energy(sigma->0) = -393.41328864
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10586
total energy-change (2. order) :-0.1644573E-01 (-0.3483890E-04)
number of electron 674.0000011 magnetization 0.0571584
augmentation part 200.4686022 magnetization 0.0464268
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.101092 electrons x Angstroem
Tr[quadrupol] -14378.971010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000299 eV
added-field ion interaction -6.247179 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83327E-02 rms(broyden)= 0.83222E-02
rms(prec ) = 0.88066E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2254
17.7127 8.0422 3.3268 2.2129 1.9417 1.9417 0.8316 1.4661 1.3102 1.3102
0.9151 0.9151 0.6521 0.6521 0.7347 0.7347 0.5832 0.5832 0.5231 0.4146
0.4146 0.0717 0.4168 0.4168 0.0918 0.3643 0.3314 0.3314 0.1575 0.1611
0.1680 0.2942 0.2942 0.1848 0.1966 0.2867 0.2806 0.2242 0.2242 0.2555
0.2340 0.2418 0.2439
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.40486004
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406617.57570919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.58835458
PAW double counting = 69379.98921597 -67760.97893764
entropy T*S EENTRO = 0.00062206
eigenvalues EBANDS = -2573.88978949
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.42951712 eV
energy without entropy = -393.43013919 energy(sigma->0) = -393.42972448
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11600
total energy-change (2. order) :-0.3183326E-01 (-0.6229845E-04)
number of electron 674.0000011 magnetization 0.0149867
augmentation part 200.4756480 magnetization 0.0396800
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.113107 electrons x Angstroem
Tr[quadrupol] -14378.975027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000374 eV
added-field ion interaction -7.327164 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14133E-01 rms(broyden)= 0.14075E-01
rms(prec ) = 0.15299E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2414
17.7373 8.5621 3.4370 2.4750 1.9323 1.9323 1.7930 0.8275 1.3183 1.3183
1.0503 1.0503 0.7683 0.6372 0.6372 0.4945 0.4945 0.6111 0.6111 0.5962
0.5962 0.0707 0.0899 0.4199 0.3776 0.3776 0.3375 0.3375 0.1573 0.1611
0.1670 0.3078 0.2905 0.2905 0.1842 0.1959 0.2828 0.2239 0.2239 0.2683
0.2556 0.2337 0.2425 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.32479934
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406617.94178994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.55679843
PAW double counting = 69376.73314346 -67757.72655933
entropy T*S EENTRO = 0.00047750
eigenvalues EBANDS = -2572.44008638
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.46135038 eV
energy without entropy = -393.46182789 energy(sigma->0) = -393.46150955
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10493
total energy-change (2. order) :-0.4849868E-01 (-0.3092386E-04)
number of electron 674.0000011 magnetization -0.0210645
augmentation part 200.4716343 magnetization -0.0024009
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.122673 electrons x Angstroem
Tr[quadrupol] -14378.968456
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000440 eV
added-field ion interaction -8.312841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79850E-02 rms(broyden)= 0.79613E-02
rms(prec ) = 0.96343E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0553
8.2369 8.2369 3.6845 2.7113 1.8444 1.8444 1.7478 0.6910 1.0333 1.0333
0.8682 0.8682 0.5654 0.5654 0.6918 0.6918 0.6273 0.0483 0.0805 0.5122
0.4622 0.4452 0.4452 0.3744 0.1575 0.1652 0.1611 0.3463 0.1833 0.3234
0.3108 0.2074 0.2832 0.2832 0.2707 0.2549 0.2415 0.2415 0.2358 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.33905615
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406618.56941808
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.50887980
PAW double counting = 69374.87977936 -67755.86847338
entropy T*S EENTRO = 0.00062541
eigenvalues EBANDS = -2570.83216486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.50984907 eV
energy without entropy = -393.51047448 energy(sigma->0) = -393.51005754
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9322
total energy-change (2. order) :-0.2676538E-01 (-0.1144885E-04)
number of electron 674.0000011 magnetization -0.0494008
augmentation part 200.4711795 magnetization -0.0250732
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.127323 electrons x Angstroem
Tr[quadrupol] -14378.973393
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000474 eV
added-field ion interaction -8.627977 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64222E-02 rms(broyden)= 0.64180E-02
rms(prec ) = 0.78133E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0823
9.9058 7.7478 3.7673 2.8683 1.8524 1.8524 1.7693 0.6923 1.1222 1.1222
0.8387 0.8387 0.5758 0.5758 0.7169 0.7169 0.6397 0.5831 0.5831 0.0468
0.0817 0.4270 0.4270 0.4141 0.3580 0.1575 0.1611 0.1652 0.1834 0.3283
0.3174 0.2072 0.2936 0.2818 0.2818 0.2635 0.2554 0.2406 0.2406 0.2352
0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.02388684
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406618.76324859
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.48198081
PAW double counting = 69373.03123061 -67754.01325707
entropy T*S EENTRO = 0.00068203
eigenvalues EBANDS = -2570.32975562
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.53661444 eV
energy without entropy = -393.53729648 energy(sigma->0) = -393.53684179
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8801
total energy-change (2. order) :-0.1609256E-01 (-0.9469376E-05)
number of electron 674.0000011 magnetization -0.0324374
augmentation part 200.4688283 magnetization -0.0085111
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.130961 electrons x Angstroem
Tr[quadrupol] -14378.983412
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000502 eV
added-field ion interaction -8.483754 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61393E-02 rms(broyden)= 0.61159E-02
rms(prec ) = 0.81094E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0935
10.5460 7.7138 3.9833 2.8967 1.8203 1.8203 1.6203 0.6851 1.4519 1.1591
0.9056 0.8279 0.8279 0.5707 0.5707 0.6580 0.6169 0.6169 0.5867 0.0472
0.0816 0.4751 0.4484 0.4484 0.3774 0.3525 0.1575 0.1652 0.1610 0.1834
0.3193 0.3120 0.2069 0.2813 0.2813 0.2839 0.2550 0.2550 0.2428 0.2428
0.2357 0.2357
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.16808161
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406618.73036187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46421516
PAW double counting = 69371.83372694 -67752.80965251
entropy T*S EENTRO = 0.00076712
eigenvalues EBANDS = -2570.51134998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.55270700 eV
energy without entropy = -393.55347413 energy(sigma->0) = -393.55296271
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7774
total energy-change (2. order) :-0.3750133E-02 (-0.2840814E-05)
number of electron 674.0000011 magnetization -0.0039997
augmentation part 200.4677428 magnetization 0.0134858
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 -0.132641 electrons x Angstroem
Tr[quadrupol] -14378.987542
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000515 eV
added-field ion interaction -8.592573 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52490E-02 rms(broyden)= 0.52441E-02
rms(prec ) = 0.67221E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1096
10.7410 8.3088 3.9812 2.9242 1.7885 1.7885 1.7315 1.7315 0.7131 1.0868
0.8861 0.8861 0.7758 0.7758 0.7657 0.5812 0.5812 0.6198 0.5818 0.5818
0.0459 0.4458 0.4458 0.0814 0.4014 0.3483 0.3435 0.1574 0.1652 0.1610
0.1833 0.1967 0.3136 0.3007 0.2809 0.2809 0.2782 0.2535 0.2535 0.2336
0.2336 0.2395 0.2395
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.05924974
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406619.08626069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46149859
PAW double counting = 69372.23337116 -67753.20795689
entropy T*S EENTRO = 0.00076574
eigenvalues EBANDS = -2570.04899133
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.55645714 eV
energy without entropy = -393.55722288 energy(sigma->0) = -393.55671238
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7548
total energy-change (2. order) :-0.2044748E-02 (-0.3160598E-05)
number of electron 674.0000011 magnetization 0.0062891
augmentation part 200.4654365 magnetization 0.0107235
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.135362 electrons x Angstroem
Tr[quadrupol] -14379.024900
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000536 eV
added-field ion interaction -8.364956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77489E-02 rms(broyden)= 0.77342E-02
rms(prec ) = 0.98549E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1081
10.7570 8.3401 4.1770 2.8911 1.7880 1.7880 1.7950 1.7950 0.7242 1.0056
0.9508 0.9508 0.8633 0.7912 0.7912 0.5751 0.5751 0.6994 0.5810 0.5810
0.5639 0.0453 0.0816 0.4125 0.3971 0.3971 0.1580 0.1610 0.1672 0.3491
0.1832 0.1954 0.3245 0.3147 0.2956 0.2846 0.2846 0.2767 0.2305 0.2305
0.2531 0.2531 0.2403 0.2384
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.28684557
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406619.75996703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46104090
PAW double counting = 69372.89903988 -67753.87225064
entropy T*S EENTRO = 0.00078449
eigenvalues EBANDS = -2569.60586160
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.55850189 eV
energy without entropy = -393.55928638 energy(sigma->0) = -393.55876338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7226
total energy-change (2. order) :-0.7142630E-03 (-0.1780696E-05)
number of electron 674.0000011 magnetization 0.0015843
augmentation part 200.4655978 magnetization 0.0005254
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.137227 electrons x Angstroem
Tr[quadrupol] -14379.072451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000551 eV
added-field ion interaction -8.070785 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69921E-02 rms(broyden)= 0.69883E-02
rms(prec ) = 0.85920E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0563
10.7902 4.3748 4.3748 3.1420 2.2196 1.4285 1.2708 1.2708 0.6325 1.0924
1.0924 0.8942 0.8613 0.6230 0.6230 0.5472 0.5472 0.5702 0.5702 0.0555
0.0755 0.4186 0.3842 0.3842 0.3846 0.1642 0.1573 0.1606 0.1962 0.3204
0.3093 0.3093 0.2768 0.2768 0.2237 0.2641 0.2552 0.2376 0.2376 0.2364
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.58100164
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406620.36137183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46160066
PAW double counting = 69373.27866626 -67754.25282325
entropy T*S EENTRO = 0.00078107
eigenvalues EBANDS = -2569.29893723
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.55921615 eV
energy without entropy = -393.55999722 energy(sigma->0) = -393.55947650
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6817
total energy-change (2. order) :-0.7188795E-03 (-0.1018322E-05)
number of electron 674.0000011 magnetization 0.0082634
augmentation part 200.4673475 magnetization 0.0061431
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.137706 electrons x Angstroem
Tr[quadrupol] -14379.349516
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000555 eV
added-field ion interaction -3.168596 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41228E-02 rms(broyden)= 0.41149E-02
rms(prec ) = 0.45329E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0588
10.8346 4.7052 4.7052 3.1056 2.0897 0.6342 1.4567 1.3130 1.3130 1.0285
1.0285 0.9522 0.9050 0.6040 0.6040 0.6468 0.6468 0.5605 0.5605 0.4615
0.4615 0.0512 0.0740 0.3960 0.3750 0.1526 0.1608 0.1595 0.3317 0.1944
0.3035 0.3035 0.2892 0.2892 0.2734 0.2240 0.2531 0.2531 0.2355 0.2355
0.2369
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.48318701
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406620.86231798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46140824
PAW double counting = 69373.25825857 -67754.23213882
entropy T*S EENTRO = 0.00074031
eigenvalues EBANDS = -2573.70093890
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.55993503 eV
energy without entropy = -393.56067534 energy(sigma->0) = -393.56018180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6625
total energy-change (2. order) :-0.2409122E-03 (-0.5902407E-06)
number of electron 674.0000011 magnetization 0.0106873
augmentation part 200.4680141 magnetization 0.0066610
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 -0.138072 electrons x Angstroem
Tr[quadrupol] -14379.494423
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000558 eV
added-field ion interaction -0.705279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31152E-02 rms(broyden)= 0.31109E-02
rms(prec ) = 0.33208E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0702
10.8048 4.9797 4.9797 3.0572 2.1307 1.4600 1.3934 1.3934 1.1660 1.1660
0.6348 0.9499 0.9065 0.6787 0.6787 0.6684 0.6684 0.5631 0.5631 0.4535
0.4535 0.0501 0.0746 0.4327 0.3926 0.1540 0.1608 0.1604 0.1932 0.3300
0.3300 0.3073 0.3073 0.3004 0.2956 0.2715 0.2232 0.2583 0.2500 0.2373
0.2373 0.2328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.94650054
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406621.20112013
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46194715
PAW double counting = 69373.25765209 -67754.23148929
entropy T*S EENTRO = 0.00071851
eigenvalues EBANDS = -2575.82625134
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.56017594 eV
energy without entropy = -393.56089445 energy(sigma->0) = -393.56041544
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6173
total energy-change (2. order) :-0.2241854E-03 (-0.4134185E-06)
number of electron 674.0000011 magnetization 0.0039736
augmentation part 200.4678559 magnetization -0.0006180
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.139445 electrons x Angstroem
Tr[quadrupol] -14379.577024
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000569 eV
added-field ion interaction 0.535864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32968E-02 rms(broyden)= 0.32966E-02
rms(prec ) = 0.37496E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0873
10.8084 5.1806 5.1806 3.0221 2.5769 1.5071 1.5071 1.4612 0.6375 1.1592
1.1592 1.0318 1.0318 0.8222 0.6182 0.6182 0.6483 0.6483 0.5871 0.5196
0.5196 0.0451 0.0747 0.4261 0.4044 0.1576 0.1606 0.1649 0.1861 0.3379
0.3379 0.3325 0.3108 0.3108 0.2959 0.2737 0.2737 0.2173 0.2492 0.2492
0.2363 0.2363 0.2293
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.18763305
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406621.47476164
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46206963
PAW double counting = 69373.08799109 -67754.06145852
entropy T*S EENTRO = 0.00072967
eigenvalues EBANDS = -2576.79446994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.56040013 eV
energy without entropy = -393.56112980 energy(sigma->0) = -393.56064335
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6271
total energy-change (2. order) :-0.5966945E-03 (-0.6114727E-06)
number of electron 674.0000011 magnetization 0.0043994
augmentation part 200.4677477 magnetization 0.0002172
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 -0.141710 electrons x Angstroem
Tr[quadrupol] -14379.604660
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000588 eV
added-field ion interaction 0.544569 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36889E-02 rms(broyden)= 0.36885E-02
rms(prec ) = 0.42394E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
10.9462 5.4139 5.4139 2.9456 2.9456 1.5496 1.5496 0.6401 1.4678 1.1948
1.1948 1.2855 0.9991 0.8534 0.6041 0.6041 0.6589 0.6589 0.5246 0.5246
0.5498 0.5498 0.0436 0.0726 0.4176 0.4078 0.1661 0.1607 0.1580 0.1842
0.3327 0.3327 0.3074 0.3074 0.3155 0.2118 0.2929 0.2761 0.2738 0.2281
0.2377 0.2377 0.2452 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.19631946
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406621.78818184
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46121670
PAW double counting = 69372.96116181 -67753.93470453
entropy T*S EENTRO = 0.00074884
eigenvalues EBANDS = -2576.48942379
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.56099682 eV
energy without entropy = -393.56174566 energy(sigma->0) = -393.56124643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4961
total energy-change (2. order) :-0.4304521E-03 (-0.3627903E-06)
number of electron 674.0000011 magnetization 0.0066109
augmentation part 200.4677199 magnetization 0.0012595
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 -0.143006 electrons x Angstroem
Tr[quadrupol] -14379.597243
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000598 eV
added-field ion interaction 0.122872 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.36157E-02 rms(broyden)= 0.36156E-02
rms(prec ) = 0.40695E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0471
10.7052 4.7392 4.3526 2.3048 2.0592 1.6764 0.6233 1.4663 1.0946 1.0946
0.9804 0.9804 0.6479 0.6479 0.7264 0.6132 0.6132 0.0417 0.0714 0.4996
0.4996 0.5145 0.4031 0.1578 0.1604 0.3763 0.3641 0.3402 0.3402 0.1955
0.3198 0.2089 0.2153 0.3022 0.2884 0.2346 0.2443 0.2443 0.2652 0.2704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.77461181
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406621.95811738
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46072746
PAW double counting = 69373.10025493 -67754.07387740
entropy T*S EENTRO = 0.00074882
eigenvalues EBANDS = -2575.89764204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.56142727 eV
energy without entropy = -393.56217609 energy(sigma->0) = -393.56167688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5113
total energy-change (2. order) :-0.2062244E-03 (-0.2247963E-06)
number of electron 674.0000011 magnetization 0.0048515
augmentation part 200.4672842 magnetization -0.0007864
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.145251 electrons x Angstroem
Tr[quadrupol] -14379.231466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000617 eV
added-field ion interaction -7.242614 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42241E-02 rms(broyden)= 0.42235E-02
rms(prec ) = 0.50838E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0567
10.7094 4.8536 4.8536 2.4357 2.1623 1.6043 1.4966 0.6435 1.1246 1.1246
1.0132 1.0132 0.8230 0.6365 0.6365 0.6182 0.6182 0.0346 0.0780 0.5023
0.5023 0.5084 0.4019 0.4019 0.3888 0.1577 0.1603 0.3582 0.3628 0.1952
0.2051 0.3287 0.2143 0.2340 0.2458 0.2422 0.2655 0.2878 0.2721 0.3065
0.3023
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.40910657
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406622.07624890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46074407
PAW double counting = 69373.16259378 -67754.13633464
entropy T*S EENTRO = 0.00075525
eigenvalues EBANDS = -2568.41411616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.56163350 eV
energy without entropy = -393.56238874 energy(sigma->0) = -393.56188525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3911
total energy-change (2. order) :-0.1553954E-03 (-0.1200526E-06)
number of electron 674.0000011 magnetization 0.0046965
augmentation part 200.4674756 magnetization -0.0000947
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.146330 electrons x Angstroem
Tr[quadrupol] -14379.057075
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000626 eV
added-field ion interaction -10.789155 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38220E-02 rms(broyden)= 0.38214E-02
rms(prec ) = 0.46097E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0562
10.7515 4.9772 4.9772 2.4570 2.1259 0.6824 1.5827 1.4801 1.3395 1.3395
0.9855 0.9855 0.8691 0.6059 0.6059 0.6301 0.6301 0.0365 0.5183 0.5183
0.0777 0.5042 0.4374 0.4374 0.3952 0.3577 0.3568 0.3568 0.1577 0.1603
0.1951 0.1951 0.2170 0.2170 0.3119 0.2973 0.2973 0.2837 0.2700 0.2562
0.2388 0.2424
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.86255655
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406622.08091359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46059611
PAW double counting = 69373.13170198 -67754.10523913
entropy T*S EENTRO = 0.00075311
eigenvalues EBANDS = -2564.86311046
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.56178889 eV
energy without entropy = -393.56254200 energy(sigma->0) = -393.56203993
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3526
total energy-change (2. order) :-0.1030621E-03 (-0.6631550E-07)
number of electron 674.0000011 magnetization 0.0026119
augmentation part 200.4677556 magnetization -0.0018774
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.146558 electrons x Angstroem
Tr[quadrupol] -14378.968557
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000628 eV
added-field ion interaction -12.555099 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31087E-02 rms(broyden)= 0.31079E-02
rms(prec ) = 0.35568E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0647
10.8694 5.4467 4.9768 2.4573 2.1568 1.5275 1.5275 1.5939 1.4746 0.6539
0.9517 0.9517 0.8679 0.5792 0.5792 0.6434 0.6434 0.0321 0.5723 0.5723
0.4942 0.4942 0.5289 0.0751 0.4016 0.3820 0.3688 0.1575 0.1599 0.3496
0.1848 0.1912 0.3188 0.3065 0.2953 0.2953 0.2162 0.2162 0.2708 0.2708
0.2360 0.2400 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.09661032
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406622.04916520
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46046209
PAW double counting = 69373.06928677 -67754.04239560
entropy T*S EENTRO = 0.00074256
eigenvalues EBANDS = -2563.12929943
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.56189195 eV
energy without entropy = -393.56263451 energy(sigma->0) = -393.56213947
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6096
total energy-change (2. order) :-0.1580801E-03 (-0.3681395E-06)
number of electron 674.0000011 magnetization 0.0012930
augmentation part 200.4688478 magnetization -0.0016169
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.146081 electrons x Angstroem
Tr[quadrupol] -14378.924777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000624 eV
added-field ion interaction -13.385927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.18335E-02 rms(broyden)= 0.18215E-02
rms(prec ) = 0.21400E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0617
10.8926 5.4447 5.0207 2.4749 2.1521 1.6373 1.6373 1.5720 1.4754 0.5937
1.0081 0.8187 0.8187 0.6414 0.6414 0.7340 0.7340 0.6431 0.6003 0.6003
0.0099 0.5287 0.5287 0.0736 0.3951 0.3951 0.3760 0.1574 0.1601 0.1730
0.3478 0.3456 0.3241 0.1957 0.2032 0.2145 0.3058 0.2930 0.2758 0.2758
0.2706 0.2522 0.2360 0.2382
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.26578622
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406621.94831082
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.46010159
PAW double counting = 69372.97298285 -67753.94594953
entropy T*S EENTRO = 0.00070948
eigenvalues EBANDS = -2562.39923636
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.56205003 eV
energy without entropy = -393.56275951 energy(sigma->0) = -393.56228653
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4302
total energy-change (2. order) :-0.9138668E-04 (-0.1395619E-06)
number of electron 674.0000011 magnetization 0.0032575
augmentation part 200.4689918 magnetization 0.0016806
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.146290 electrons x Angstroem
Tr[quadrupol] -14378.900477
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000626 eV
added-field ion interaction -13.841519 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12779E-02 rms(broyden)= 0.12731E-02
rms(prec ) = 0.14694E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0657
10.1467 5.0316 4.5788 2.6244 1.9688 1.6105 1.6105 1.4829 0.3956 1.0752
0.9915 0.8505 0.8505 0.7316 0.6868 0.6868 0.6024 0.6024 0.0107 0.0692
0.4634 0.4634 0.4628 0.3948 0.3948 0.1588 0.1757 0.1839 0.2040 0.3446
0.3446 0.3176 0.3176 0.2226 0.2858 0.2730 0.2787 0.2373 0.2534 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.81019232
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406621.87922457
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.45971932
PAW double counting = 69372.88577226 -67753.85909198
entropy T*S EENTRO = 0.00070636
eigenvalues EBANDS = -2562.01208167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.56214142 eV
energy without entropy = -393.56284778 energy(sigma->0) = -393.56237688
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4109
total energy-change (2. order) : 0.3153975E-05 (-0.8068964E-07)
number of electron 674.0000011 magnetization 0.0032575
augmentation part 200.4689918 magnetization 0.0016806
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.144728 electrons x Angstroem
Tr[quadrupol] -14379.181231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000613 eV
added-field ion interaction -8.080140 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.57158538
Ewald energy TEWEN = 356767.08123322
-Hartree energ DENC = -406621.76760699
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.45945463
PAW double counting = 69372.90095142 -67753.87424357
entropy T*S EENTRO = 0.00069322
eigenvalues EBANDS = -2567.88483889
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.56213827 eV
energy without entropy = -393.56283148 energy(sigma->0) = -393.56236934
--------------------------------------------------------------------------------------------------------
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 -73.8596 2 -73.8483 3 -73.8572 4 -73.8515 5 -73.8468
6 -73.8426 7 -73.8441 8 -73.8480 9 -73.8553 10 -73.8554
11 -73.8596 12 -73.8494 13 -73.8548 14 -73.8568 15 -73.8516
16 -73.8558 17 -74.3606 18 -74.3577 19 -74.3506 20 -74.3344
21 -74.3542 22 -74.3491 23 -74.3523 24 -74.3624 25 -74.3407
26 -74.3425 27 -74.3339 28 -74.3392 29 -74.3617 30 -74.3598
31 -74.3458 32 -74.3555 33 -74.3161 34 -74.2890 35 -74.3259
36 -74.3272 37 -74.3277 38 -74.3237 39 -74.3274 40 -74.3308
41 -74.3124 42 -74.2997 43 -74.3035 44 -74.3289 45 -74.3099
46 -74.3258 47 -74.3681 48 -74.3218 49 -73.7804 50 -73.8094
51 -73.7519 52 -73.8379 53 -73.9182 54 -73.8019 55 -73.7962
56 -73.8234 57 -73.8191 58 -73.8068 59 -73.8022 60 -73.8736
61 -73.8249 62 -73.7927 63 -73.8029 64 -73.8261 65 -37.5894
66 -41.4919 67 -42.2996 68 -43.4585 69 -77.9480 70 -77.0276
71 -76.3934 72 -79.5814 73 -96.2383
E-fermi : -0.1597 XC(G=0): -5.0801 alpha+bet : -5.3958
Fermi energy: -0.1597093521
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -31.1442 1.00000
2 -23.6966 1.00000
3 -22.9243 1.00000
4 -21.0487 1.00000
5 -14.0895 1.00000
6 -11.8255 1.00000
7 -11.0785 1.00000
8 -10.2994 1.00000
9 -9.7820 1.00000
10 -8.4421 1.00000
11 -8.2073 1.00000
12 -7.9502 1.00000
13 -7.9477 1.00000
14 -7.9467 1.00000
15 -7.9389 1.00000
16 -7.9339 1.00000
17 -7.9283 1.00000
18 -7.7812 1.00000
19 -7.3095 1.00000
20 -7.2522 1.00000
21 -7.0126 1.00000
22 -7.0110 1.00000
23 -7.0082 1.00000
24 -6.8874 1.00000
25 -6.8699 1.00000
26 -6.8679 1.00000
27 -6.8666 1.00000
28 -6.8647 1.00000
29 -6.8617 1.00000
30 -6.8598 1.00000
31 -6.8587 1.00000
32 -6.8553 1.00000
33 -6.4074 1.00000
34 -6.4058 1.00000
35 -6.4044 1.00000
36 -6.1812 1.00000
37 -6.1220 1.00000
38 -6.1189 1.00000
39 -6.1137 1.00000
40 -6.1055 1.00000
41 -6.0997 1.00000
42 -6.0966 1.00000
43 -6.0965 1.00000
44 -6.0956 1.00000
45 -6.0942 1.00000
46 -6.0916 1.00000
47 -6.0905 1.00000
48 -6.0896 1.00000
49 -6.0866 1.00000
50 -6.0851 1.00000
51 -6.0226 1.00000
52 -6.0072 1.00000
53 -6.0054 1.00000
54 -5.9587 1.00000
55 -5.9538 1.00000
56 -5.9470 1.00000
57 -5.9456 1.00000
58 -5.9402 1.00000
59 -5.9388 1.00000
60 -5.9325 1.00000
61 -5.8377 1.00000
62 -5.7430 1.00000
63 -5.7399 1.00000
64 -5.7374 1.00000
65 -5.7320 1.00000
66 -5.7263 1.00000
67 -5.6231 1.00000
68 -5.6192 1.00000
69 -5.6166 1.00000
70 -5.6159 1.00000
71 -5.6110 1.00000
72 -5.6083 1.00000
73 -5.5370 1.00000
74 -5.2786 1.00000
75 -5.2711 1.00000
76 -5.2697 1.00000
77 -5.2686 1.00000
78 -5.2667 1.00000
79 -5.2605 1.00000
80 -5.2030 1.00000
81 -5.1887 1.00000
82 -5.1678 1.00000
83 -5.1330 1.00000
84 -5.1205 1.00000
85 -5.1190 1.00000
86 -5.1176 1.00000
87 -5.1170 1.00000
88 -5.1104 1.00000
89 -5.0798 1.00000
90 -5.0783 1.00000
91 -5.0701 1.00000
92 -5.0689 1.00000
93 -5.0681 1.00000
94 -5.0606 1.00000
95 -4.9583 1.00000
96 -4.7328 1.00000
97 -4.6792 1.00000
98 -4.6766 1.00000
99 -4.6743 1.00000
100 -4.6681 1.00000
101 -4.6642 1.00000
102 -4.6201 1.00000
103 -4.6077 1.00000
104 -4.6050 1.00000
105 -4.6030 1.00000
106 -4.6024 1.00000
107 -4.6023 1.00000
108 -4.6008 1.00000
109 -4.6003 1.00000
110 -4.5984 1.00000
111 -4.5958 1.00000
112 -4.5923 1.00000
113 -4.5808 1.00000
114 -4.5109 1.00000
115 -4.4562 1.00000
116 -4.4545 1.00000
117 -4.4524 1.00000
118 -4.4518 1.00000
119 -4.4482 1.00000
120 -4.3551 1.00000
121 -4.1792 1.00000
122 -4.1759 1.00000
123 -4.1694 1.00000
124 -4.1653 1.00000
125 -4.1643 1.00000
126 -4.1591 1.00000
127 -4.1575 1.00000
128 -4.1554 1.00000
129 -4.0977 1.00000
130 -4.0708 1.00000
131 -4.0684 1.00000
132 -4.0579 1.00000
133 -4.0271 1.00000
134 -4.0140 1.00000
135 -4.0044 1.00000
136 -4.0033 1.00000
137 -3.9991 1.00000
138 -3.9936 1.00000
139 -3.9823 1.00000
140 -3.8562 1.00000
141 -3.8541 1.00000
142 -3.8512 1.00000
143 -3.8494 1.00000
144 -3.8439 1.00000
145 -3.8409 1.00000
146 -3.8399 1.00000
147 -3.8378 1.00000
148 -3.8234 1.00000
149 -3.7251 1.00000
150 -3.7233 1.00000
151 -3.6334 1.00000
152 -3.6316 1.00000
153 -3.6305 1.00000
154 -3.6253 1.00000
155 -3.6174 1.00000
156 -3.6128 1.00000
157 -3.5432 1.00000
158 -3.5364 1.00000
159 -3.5339 1.00000
160 -3.3843 1.00000
161 -3.3780 1.00000
162 -3.3754 1.00000
163 -3.3734 1.00000
164 -3.3675 1.00000
165 -3.3639 1.00000
166 -3.3134 1.00000
167 -3.2902 1.00000
168 -3.2888 1.00000
169 -3.2791 1.00000
170 -3.2734 1.00000
171 -3.2713 1.00000
172 -3.2675 1.00000
173 -3.2554 1.00000
174 -3.2254 1.00000
175 -3.2007 1.00000
176 -3.1938 1.00000
177 -3.1923 1.00000
178 -3.1866 1.00000
179 -3.1847 1.00000
180 -3.1815 1.00000
181 -3.1807 1.00000
182 -3.1785 1.00000
183 -3.1768 1.00000
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.90296
E6 (eV) : -20.0554
E8 (eV) : -17.8476
% E8 : 47.09
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65234 1353.65234 1353.65234
Ewald 392266.88748391243.33562************ -514.19925 -430.65716 151.29969
Hartree402350.09849401682.76202************ -329.03844 -236.21499 120.33016
E(xc) -2999.23980 -2999.55928 -3017.63770 -0.31554 -0.51085 -0.22286
Local ************************811981.85300 821.56608 644.38053 -261.69270
n-local 320.53184 297.98187 249.91592 -5.63646 -3.29299 6.17891
augment 3337.18416 3339.46133 3448.60063 0.43448 -0.34654 -0.37754
Kinetic 9925.89317 9920.91895 10197.91766 12.44304 4.08293 -5.44141
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.83686 -39.76704 -26.87201 0.02786 0.02172 -0.01209
-------------------------------------------------------------------------------------
Total 33.87183 -25.89929 31.70608 -14.71823 -22.53737 10.06216
in kB 17.54754 -13.41731 16.42556 -7.62488 -11.67564 5.21277
external pressure = 6.85 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086898730 0.000000000 0.000000000 0.090196549 -0.052074996 0.000000000
5.543448940 9.601536190 0.000000000 0.000000000 0.104150001 0.000000000
0.000000000 0.000000000 29.052412550 0.000000000 0.000000000 0.034420549
length of vectors
11.086898730 11.086898726 29.052412550 0.104150001 0.104150001 0.034420549
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
10.98208 6.35514 0.06315 0.003483 0.008913 -0.250343
9.59621 8.75553 0.06315 0.002770 0.015096 -0.261709
8.21035 6.35514 0.06315 0.007755 0.001500 -0.228131
6.82449 8.75553 0.06315 0.007658 0.019980 -0.246173
12.36794 3.95476 0.06315 -0.007169 -0.005567 -0.246355
10.98208 1.55437 0.06315 0.008124 0.005820 -0.258369
9.59621 3.95476 0.06315 0.009434 0.005377 -0.259495
2.66690 1.55437 0.06315 -0.009947 0.001641 -0.274180
15.13966 8.75553 0.06315 0.003168 0.017178 -0.233306
13.75380 6.35514 0.06315 -0.006772 0.006020 -0.239682
12.36794 8.75553 0.06315 -0.009864 0.006932 -0.236539
5.43863 6.35514 0.06315 -0.001889 0.006888 -0.249999
8.21035 1.55437 0.06315 0.009196 -0.001656 -0.257122
6.82449 3.95476 0.06315 0.013715 0.001893 -0.228168
5.43863 1.55437 0.06315 -0.003564 0.000563 -0.236708
4.05277 3.95476 0.06315 -0.007356 -0.002645 -0.239021
12.36792 7.15526 2.32624 0.005109 -0.013921 0.234610
10.98205 4.75487 2.32624 -0.000770 -0.014565 0.224739
9.59619 7.15526 2.32624 0.002898 0.007272 0.247671
13.75378 4.75487 2.32624 0.057530 0.014625 0.277027
10.98205 9.55564 2.32624 -0.006586 -0.012825 0.244637
4.05274 2.35449 2.32624 0.020654 0.017426 0.256857
8.21033 9.55564 2.32624 0.012197 -0.005396 0.194068
12.36792 2.35449 2.32624 0.032875 0.016454 0.242901
8.21033 4.75487 2.32624 -0.046848 0.009081 0.296485
6.82447 7.15526 2.32624 -0.041011 -0.050510 0.286589
5.43860 4.75487 2.32624 -0.024314 0.022637 0.347836
15.13964 7.15526 2.32624 0.020361 -0.076091 0.300359
9.59619 2.35449 2.32624 -0.014277 0.009750 0.221189
13.75378 9.55564 2.32624 0.001135 -0.018619 0.237426
6.82447 2.35449 2.32624 -0.029356 0.014172 0.273369
16.52550 9.55564 2.32624 -0.006661 -0.087822 0.279949
5.44039 3.15043 4.59804 -0.020607 0.000731 -0.024384
4.05725 5.54873 4.60264 -0.066480 -0.025111 -0.173182
2.66891 3.14954 4.58757 -0.005079 -0.006757 -0.004537
12.36516 5.54485 4.58091 0.016584 0.004319 0.019686
6.82620 0.74897 4.58291 0.005372 0.010786 0.025682
10.98034 7.94698 4.58384 -0.008568 -0.001640 0.020767
4.05059 0.74706 4.58243 0.001664 -0.000314 0.011269
13.75206 7.94995 4.58167 0.002121 0.000628 0.023642
9.59425 5.54544 4.58385 0.000890 -0.036895 0.036067
8.20946 3.15090 4.58531 0.044350 -0.015609 -0.047032
6.82033 5.55004 4.60184 0.014480 -0.000883 -0.035861
10.98086 3.14489 4.58333 -0.023357 0.037802 0.065842
8.20830 7.94797 4.58322 0.007649 0.033524 0.014656
1.27682 0.74800 4.57993 0.020929 0.001628 0.033579
5.43686 7.94431 4.59248 0.029610 -0.091922 0.138702
9.59724 0.75044 4.58113 -0.022517 0.001972 0.039031
6.84088 3.92678 6.89574 0.014339 -0.047914 0.084532
5.43733 1.52398 6.88377 -0.022473 0.098355 0.015226
4.03953 3.92514 6.89812 -0.040581 -0.130521 -0.358483
8.21027 1.53258 6.89050 -0.004362 0.119416 0.210075
5.43269 6.35447 6.90994 0.039805 -0.137584 -0.404930
15.12826 8.75497 6.88042 0.027416 -0.050391 0.046347
13.72933 6.34751 6.87626 0.007625 -0.008177 -0.095560
12.36152 8.74119 6.88831 -0.002024 -0.004889 -0.027611
2.66069 1.52978 6.88410 0.032774 0.063039 0.007668
12.35669 3.93715 6.88573 0.083746 0.001033 -0.003259
10.98145 1.53863 6.89186 0.010055 -0.020357 -0.052741
9.60493 3.93746 6.89723 -0.239211 -0.062634 0.423573
9.59492 8.73762 6.88886 -0.003033 -0.008598 -0.017022
8.22969 6.34408 6.89579 -0.084400 -0.015508 0.057778
6.83199 8.74908 6.88509 -0.018397 -0.028849 0.024740
10.97927 6.33931 6.89179 0.004195 0.017032 -0.031807
8.46371 3.25943 9.21480 1.275899 0.403313 1.085502
8.12973 5.47585 9.13651 1.497430 0.654430 -2.328631
5.57999 4.99088 9.41539 5.098176 -4.585641 1.887102
5.14290 6.27539 9.39517 2.396208 10.300364 3.141476
7.92628 5.15469 9.99641 16.450900 23.350637 -20.997346
4.91380 5.49766 9.17160 -8.512216 -4.866104 -5.051446
8.82599 3.65320 10.63429 3.877739 -10.314916 -0.882736
6.63708 4.65673 10.63623 -81.661422 8.059266 -13.060244
7.61654 4.37601 10.98246 59.773093 -22.616661 35.963455
-----------------------------------------------------------------------------------
total drift: 0.000676 0.000330 0.002390
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -431.4650969458 eV
energy without entropy= -431.4657901633 energy(sigma->0) = -431.46532802
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.377 0.218 7.203 7.798
2 0.377 0.218 7.204 7.799
3 0.376 0.218 7.204 7.798
4 0.377 0.218 7.204 7.799
5 0.376 0.218 7.205 7.799
6 0.377 0.217 7.206 7.800
7 0.377 0.218 7.205 7.799
8 0.376 0.218 7.205 7.799
9 0.377 0.218 7.203 7.798
10 0.377 0.218 7.203 7.798
11 0.377 0.218 7.203 7.798
12 0.377 0.218 7.204 7.799
13 0.377 0.218 7.204 7.799
14 0.377 0.218 7.204 7.798
15 0.377 0.218 7.204 7.799
16 0.377 0.218 7.204 7.798
17 0.367 0.277 7.198 7.843
18 0.367 0.277 7.198 7.843
19 0.367 0.277 7.199 7.843
20 0.366 0.276 7.200 7.842
21 0.367 0.277 7.199 7.843
22 0.367 0.276 7.199 7.841
23 0.367 0.277 7.199 7.843
24 0.367 0.277 7.197 7.842
25 0.366 0.276 7.200 7.842
26 0.367 0.276 7.199 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.200 7.842
29 0.367 0.277 7.198 7.842
30 0.367 0.277 7.198 7.843
31 0.367 0.276 7.199 7.842
32 0.367 0.277 7.199 7.843
33 0.364 0.271 7.197 7.832
34 0.364 0.270 7.200 7.834
35 0.365 0.272 7.196 7.833
36 0.365 0.273 7.197 7.835
37 0.365 0.272 7.197 7.835
38 0.365 0.272 7.197 7.834
39 0.365 0.272 7.197 7.834
40 0.365 0.273 7.197 7.835
41 0.365 0.272 7.199 7.836
42 0.366 0.271 7.200 7.837
43 0.364 0.271 7.198 7.833
44 0.366 0.273 7.197 7.836
45 0.365 0.271 7.200 7.837
46 0.366 0.273 7.197 7.836
47 0.366 0.274 7.189 7.829
48 0.366 0.273 7.198 7.837
49 0.371 0.214 7.218 7.804
50 0.376 0.215 7.203 7.793
51 0.366 0.205 7.220 7.792
52 0.373 0.218 7.201 7.791
53 0.358 0.221 7.205 7.784
54 0.376 0.215 7.205 7.796
55 0.374 0.212 7.210 7.796
56 0.376 0.216 7.201 7.793
57 0.376 0.215 7.201 7.791
58 0.375 0.214 7.203 7.793
59 0.375 0.214 7.203 7.792
60 0.371 0.221 7.197 7.789
61 0.377 0.216 7.200 7.793
62 0.381 0.221 7.212 7.814
63 0.375 0.215 7.204 7.793
64 0.376 0.216 7.201 7.793
65 0.727 0.139 0.053 0.919
66 1.149 0.755 0.391 2.294
67 1.329 0.920 0.489 2.737
68 1.366 0.901 0.501 2.768
69 0.148 0.708 0.000 0.857
70 0.146 0.669 0.000 0.815
71 0.156 0.630 0.000 0.787
72 0.161 0.742 0.001 0.904
73 0.503 0.896 0.384 1.783
--------------------------------------------------
tot 29.40 22.07 462.70 514.18
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): 6789.435
User time (sec): 5411.884
System time (sec): 1377.550
Elapsed time (sec): 6794.176
Maximum memory used (kb): 219180.
Average memory used (kb): N/A
Minor page faults: 300237
Major page faults: 7
Voluntary context switches: 3882