iterations/neb3_max1_image05_iter5_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 2024.10.02 15:57:39
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 0.667 0.667 1.000- 3 2.77 2 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.417 0.917 1.000- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.78 21 2.78
19 2.78
3 0.417 0.667 1.000- 2 2.77 1 2.77 4 2.77 12 2.77 14 2.77 7 2.77 25 2.78 26 2.78
19 2.78
4 0.167 0.917 1.000- 12 2.77 8 2.77 2 2.77 9 2.77 3 2.77 6 2.77 32 2.78 23 2.78
26 2.78
5 0.917 0.417 1.000- 7 2.77 8 2.77 1 2.77 16 2.77 6 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.917 0.167 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.78 32 2.78
24 2.78
7 0.667 0.417 1.000- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.78 18 2.78
29 2.78
8 0.167 0.167 1.000- 4 2.77 5 2.77 2 2.77 16 2.77 6 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.917 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 32 2.78 30 2.78
28 2.78
10 0.917 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.667 0.917 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.78 21 2.78
17 2.78
12 0.167 0.667 1.000- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.78 28 2.78
27 2.78
13 0.667 0.167 1.000- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.78 29 2.78
31 2.78
14 0.417 0.417 1.000- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.417 0.167 1.000- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.78 21 2.78
22 2.78
16 0.167 0.417 1.000- 8 2.77 5 2.77 12 2.77 14 2.77 10 2.77 15 2.77 27 2.78 22 2.78
20 2.78
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.78 1 2.78 11 2.78
18 0.750 0.500 0.078- 41 2.77 44 2.77 36 2.77 17 2.77 19 2.77 25 2.77 24 2.77 29 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.500 0.750 0.078- 45 2.76 38 2.77 25 2.77 26 2.77 18 2.77 17 2.77 21 2.77 23 2.77
41 2.77 3 2.78 1 2.78 2 2.78
20 0.000 0.500 0.078- 36 2.76 22 2.77 27 2.77 24 2.77 28 2.77 18 2.77 17 2.77 16 2.78
34 2.78 5 2.78 10 2.78 35 2.79
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.250 0.250 0.078- 39 2.77 20 2.77 24 2.77 27 2.77 33 2.77 31 2.77 23 2.77 21 2.77
16 2.78 8 2.78 15 2.78 35 2.78
23 0.250 0.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.78 8 2.78 4 2.78
24 0.000 0.250 0.078- 44 2.76 46 2.76 22 2.77 20 2.77 23 2.77 18 2.77 29 2.77 32 2.77
8 2.78 5 2.78 6 2.78 35 2.79
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.77 19 2.77 26 2.77 18 2.77 31 2.77 29 2.77
27 2.77 3 2.78 14 2.78 7 2.78
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.77 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.77 3 2.78 12 2.78 4 2.78
27 0.250 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 31 2.77 26 2.77 25 2.77 34 2.78
16 2.78 33 2.78 14 2.78 12 2.78
28 0.000 0.750 0.078- 40 2.76 47 2.76 27 2.77 20 2.77 17 2.77 26 2.77 30 2.77 32 2.77
10 2.78 12 2.78 9 2.78 34 2.79
29 0.750 0.250 0.078- 42 2.75 44 2.76 32 2.77 30 2.77 18 2.77 25 2.77 24 2.77 31 2.77
48 2.77 6 2.78 13 2.78 7 2.78
30 0.750 0.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 13 2.78 11 2.78
31 0.500 0.250 0.078- 42 2.76 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 29 2.77
15 2.78 14 2.78 13 2.78 33 2.78
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.77
28 2.77 6 2.78 9 2.78 4 2.78
33 0.333 0.333 0.156- 35 2.75 34 2.76 22 2.77 39 2.77 49 2.77 27 2.78 43 2.78 31 2.78
37 2.78 42 2.79 50 2.80 51 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 36 2.77 43 2.77 27 2.78 40 2.78 20 2.78 47 2.78
28 2.79 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 39 2.78 44 2.78 22 2.78 46 2.78 20 2.79
58 2.79 24 2.79 57 2.79 51 2.82
36 0.834 0.583 0.156- 20 2.76 18 2.77 38 2.77 17 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.80 58 2.80 64 2.80
37 0.584 0.083 0.155- 30 2.76 31 2.76 21 2.76 42 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.77 21 2.77 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 45 2.77 38 2.77 22 2.77 33 2.77 46 2.77 35 2.78
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.155- 28 2.76 17 2.76 30 2.76 47 2.76 48 2.77 37 2.77 38 2.77 36 2.77
34 2.78 55 2.80 56 2.81 54 2.81
41 0.584 0.583 0.156- 18 2.77 25 2.77 43 2.77 36 2.77 19 2.77 42 2.77 44 2.77 45 2.77
38 2.78 64 2.80 60 2.81 62 2.81
42 0.585 0.332 0.155- 29 2.75 31 2.76 25 2.76 48 2.76 37 2.77 49 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.82 52 2.82
43 0.334 0.583 0.155- 25 2.76 26 2.76 27 2.76 45 2.77 41 2.77 34 2.77 47 2.77 33 2.78
49 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.333 0.155- 24 2.76 29 2.76 46 2.77 18 2.77 42 2.77 48 2.77 36 2.77 41 2.77
35 2.78 58 2.79 60 2.81 59 2.81
45 0.334 0.833 0.156- 19 2.76 26 2.77 43 2.77 39 2.77 23 2.77 47 2.77 41 2.77 46 2.77
38 2.78 63 2.80 61 2.80 62 2.82
46 0.083 0.083 0.155- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.81 63 2.81
47 0.083 0.833 0.155- 28 2.76 26 2.76 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.80 54 2.81 63 2.81
48 0.834 0.083 0.156- 42 2.76 47 2.77 32 2.77 37 2.77 46 2.77 40 2.77 30 2.77 44 2.77
29 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.64 60 2.75 52 2.76 42 2.77 62 2.77 33 2.77 43 2.78 50 2.80
53 2.80 51 2.80
50 0.420 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.79 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.237- 68 2.63 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.82 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 55 2.79 47 2.80 49 2.80
51 2.80
54 0.918 0.916 0.235- 53 2.76 55 2.77 52 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.81
40 2.81
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 53 2.79 51 2.80 36 2.80
40 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.81
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 39 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.76 55 2.79 35 2.79 51 2.79 44 2.79 57 2.80
36 2.80
59 0.918 0.165 0.235- 57 2.76 58 2.76 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 59 2.77 64 2.77 62 2.77 52 2.77 41 2.81 44 2.81
42 2.82
61 0.418 0.915 0.235- 62 2.76 64 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 45 2.82
43 2.82
63 0.168 0.915 0.235- 53 2.75 57 2.75 62 2.77 54 2.77 61 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.76 60 2.77 56 2.77 41 2.80 36 2.80
38 2.81
65 0.475 0.353 0.331- 69 0.98 66 1.55 67 2.18
66 0.396 0.510 0.318- 69 0.98 65 1.55 67 2.17 49 2.64
67 0.252 0.431 0.323- 70 1.01 68 1.59 66 2.17 65 2.18 51 2.71
68 0.086 0.511 0.321- 70 0.98 67 1.59 51 2.63
69 0.391 0.441 0.338- 65 0.98 66 0.98
70 0.169 0.422 0.314- 68 0.98 67 1.01
71 0.532 0.465 0.404-
72 0.284 0.594 0.430-
73 0.399 0.474 0.410-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666656300 0.666681450 0.999895260
0.416671550 0.916665770 0.999894140
0.416672120 0.666681330 0.999896440
0.166665580 0.916676670 0.999879420
0.916658450 0.416665320 0.999897830
0.916645150 0.166659270 0.999878400
0.666668970 0.416668540 0.999880300
0.166658600 0.166668590 0.999896490
0.916648930 0.916708180 0.999882390
0.916651330 0.666696820 0.999897500
0.666667570 0.916678340 0.999881370
0.166662010 0.666693070 0.999898500
0.666701740 0.166658950 0.999879380
0.416686560 0.416669620 0.999897860
0.416688610 0.166660420 0.999897520
0.166665800 0.416674530 0.999887720
0.750012210 0.749960080 0.077988340
0.750013760 0.500014860 0.077984960
0.500012220 0.749985660 0.078012270
0.000102520 0.499929950 0.078050860
0.499982380 0.999989220 0.077985680
0.249934730 0.250076430 0.078040760
0.250028490 0.000000120 0.077979630
0.000085930 0.250064950 0.078018110
0.499999700 0.500024680 0.077979470
0.250025960 0.749994990 0.077982480
0.249953040 0.499947140 0.078028780
0.000058800 0.749880190 0.078000020
0.750054450 0.249952610 0.077982740
0.750015900 0.000019380 0.077983370
0.499898890 0.250034850 0.077996810
0.999985550 0.000024680 0.077976800
0.332585630 0.333078650 0.156120080
0.084177230 0.582043570 0.156323010
0.084442450 0.333473840 0.156613120
0.833600110 0.582903890 0.155701090
0.584085770 0.082939810 0.155472150
0.584004290 0.832790720 0.155618370
0.333935080 0.082376080 0.155614910
0.834023810 0.832900660 0.155440790
0.583879480 0.582527350 0.155736870
0.584527500 0.332147670 0.155257670
0.333789700 0.583257870 0.155487030
0.834172060 0.332556450 0.155465430
0.333666790 0.832769810 0.155666510
0.083475700 0.083037690 0.155446870
0.083267380 0.833199250 0.155362490
0.833859970 0.082748600 0.155833020
0.419957640 0.415142770 0.233415350
0.419678560 0.163005680 0.234521350
0.167835000 0.414673750 0.236965930
0.668170360 0.165057000 0.235221210
0.167674750 0.667470780 0.234455040
0.917550190 0.915592400 0.234986120
0.915791210 0.667070310 0.234746090
0.667917340 0.915239190 0.234890130
0.167931310 0.163125330 0.234614450
0.915536020 0.415637420 0.234753320
0.917544960 0.165323460 0.234973060
0.667998390 0.415345350 0.235051630
0.418034820 0.914681820 0.234930810
0.417928350 0.665616960 0.235347500
0.167675300 0.915286860 0.234866140
0.667200030 0.665599230 0.235017950
0.475021230 0.352701300 0.330699690
0.396306670 0.509545230 0.318367550
0.251819670 0.431267590 0.323217910
0.085996840 0.511167410 0.320831100
0.390672030 0.440685540 0.338126900
0.169174000 0.422077730 0.313822170
0.531806430 0.465275910 0.403918980
0.283930800 0.594310940 0.430381090
0.398685520 0.473960910 0.410268890
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 -0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 -0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66665630 0.66668145 0.99989526
0.41667155 0.91666577 0.99989414
0.41667212 0.66668133 0.99989644
0.16666558 0.91667667 0.99987942
0.91665845 0.41666532 0.99989783
0.91664515 0.16665927 0.99987840
0.66666897 0.41666854 0.99988030
0.16665860 0.16666859 0.99989649
0.91664893 0.91670818 0.99988239
0.91665133 0.66669682 0.99989750
0.66666757 0.91667834 0.99988137
0.16666201 0.66669307 0.99989850
0.66670174 0.16665895 0.99987938
0.41668656 0.41666962 0.99989786
0.41668861 0.16666042 0.99989752
0.16666580 0.41667453 0.99988772
0.75001221 0.74996008 0.07798834
0.75001376 0.50001486 0.07798496
0.50001222 0.74998566 0.07801227
0.00010252 0.49992995 0.07805086
0.49998238 0.99998922 0.07798568
0.24993473 0.25007643 0.07804076
0.25002849 0.00000012 0.07797963
0.00008593 0.25006495 0.07801811
0.49999970 0.50002468 0.07797947
0.25002596 0.74999499 0.07798248
0.24995304 0.49994714 0.07802878
0.00005880 0.74988019 0.07800002
0.75005445 0.24995261 0.07798274
0.75001590 0.00001938 0.07798337
0.49989889 0.25003485 0.07799681
0.99998555 0.00002468 0.07797680
0.33258563 0.33307865 0.15612008
0.08417723 0.58204357 0.15632301
0.08444245 0.33347384 0.15661312
0.83360011 0.58290389 0.15570109
0.58408577 0.08293981 0.15547215
0.58400429 0.83279072 0.15561837
0.33393508 0.08237608 0.15561491
0.83402381 0.83290066 0.15544079
0.58387948 0.58252735 0.15573687
0.58452750 0.33214767 0.15525767
0.33378970 0.58325787 0.15548703
0.83417206 0.33255645 0.15546543
0.33366679 0.83276981 0.15566651
0.08347570 0.08303769 0.15544687
0.08326738 0.83319925 0.15536249
0.83385997 0.08274860 0.15583302
0.41995764 0.41514277 0.23341535
0.41967856 0.16300568 0.23452135
0.16783500 0.41467375 0.23696593
0.66817036 0.16505700 0.23522121
0.16767475 0.66747078 0.23445504
0.91755019 0.91559240 0.23498612
0.91579121 0.66707031 0.23474609
0.66791734 0.91523919 0.23489013
0.16793131 0.16312533 0.23461445
0.91553602 0.41563742 0.23475332
0.91754496 0.16532346 0.23497306
0.66799839 0.41534535 0.23505163
0.41803482 0.91468182 0.23493081
0.41792835 0.66561696 0.23534750
0.16767530 0.91528686 0.23486614
0.66720003 0.66559923 0.23501795
0.47502123 0.35270130 0.33069969
0.39630667 0.50954523 0.31836755
0.25181967 0.43126759 0.32321791
0.08599684 0.51116741 0.32083110
0.39067203 0.44068554 0.33812690
0.16917400 0.42207773 0.31382217
0.53180643 0.46527591 0.40391898
0.28393080 0.59431094 0.43038109
0.39868552 0.47396091 0.41026889
position of ions in cartesian coordinates (Angst):
11.08686700 6.40116664 29.04936707
9.70108666 8.80140034 29.04933453
8.31531674 6.40116548 29.04940135
6.92935589 8.80150500 29.04890688
12.47266392 4.00062750 29.04944174
11.08662043 1.60018515 29.04887725
9.70107341 4.00065842 29.04893245
2.77164622 1.60027464 29.04940281
15.24452096 8.80180755 29.04899317
13.85862210 6.40131421 29.04943215
12.47283721 8.80152104 29.04896353
5.54354473 6.40127821 29.04946120
8.31552107 1.60018208 29.04890572
6.92954942 4.00066879 29.04944261
5.54365865 1.60019620 29.04943273
4.15762148 4.00071593 29.04914802
12.47267656 7.20076949 2.26574923
11.08713492 4.80091120 2.26565103
9.70109348 7.20101509 2.26644445
2.77247331 4.80009593 2.26756559
11.08664488 9.60143354 2.26567195
4.15728754 2.40111811 2.26727216
2.77204153 0.00000115 2.26549618
1.38717524 2.40100788 2.26661412
8.31530848 4.80100549 2.26549154
6.92957253 7.20110468 2.26557898
5.54263632 4.80026098 2.26692411
4.15757524 7.20000242 2.26608856
9.70137847 2.39992924 2.26558654
8.31545871 0.00018608 2.26560484
6.92838469 2.40071887 2.26599530
11.08687660 0.00023697 2.26541397
5.53374846 3.19806700 4.53566458
4.15979395 5.58851290 4.54156018
2.78480055 3.20186143 4.54998858
12.47333961 5.59677329 4.52349191
6.93547321 0.79634966 4.51684065
11.09133087 7.99607094 4.52108869
4.15895251 0.79093698 4.52098817
13.86388173 7.99712654 4.51592956
9.70262463 5.59315793 4.52453140
8.32184193 3.18912816 4.51060949
6.93395386 5.60017204 4.51727295
11.09189225 3.19305307 4.51664542
8.31574813 7.99587018 4.52248727
1.38580202 0.79728946 4.51610620
5.54197549 7.99999346 4.51365476
9.70363482 0.79451375 4.52732479
6.95735154 3.98600868 6.78127845
5.55654806 1.56510507 6.81341042
4.15949306 3.98150537 6.88443136
8.32292318 1.58480090 6.83374304
5.55908407 6.40874542 6.81148395
15.24832787 8.79109434 6.82691311
13.85115646 6.40490029 6.81993966
12.47871543 8.78770298 6.82412437
2.76611475 1.56625390 6.81611520
12.45452154 3.99075808 6.82014971
11.08919154 1.58735932 6.82653368
9.70847752 3.98795376 6.82881633
9.70520317 8.78235137 6.82530622
8.32334415 6.39094590 6.83741207
6.93284622 8.78816069 6.82342740
11.08689605 6.39077566 6.82783785
7.22169489 3.38647460 9.60762299
7.21845092 4.89241740 9.24934460
5.18260981 4.14083174 9.39025925
3.78706934 4.90799282 9.32091666
6.77425998 4.23125854 9.82340134
4.21538201 4.05259496 9.11729036
8.47531844 4.46736388 11.73481982
6.44244536 5.70629850 12.50360789
7.04756509 4.55075323 11.91930001
--------------------------------------------------------------------------------------------------------
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 4762 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4223628E+04 (-0.2538766E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.229336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793203
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400445.49658639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48621866
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00089826
eigenvalues EBANDS = 2457.44659270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4223.62760317 eV
energy without entropy = 4223.62670491 energy(sigma->0) = 4223.62730375
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11008
total energy-change (2. order) :-0.4327911E+04 (-0.3930744E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.229336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793203
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400445.49658639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48621866
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00173633
eigenvalues EBANDS = -1870.46210584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -104.28372995 eV
energy without entropy = -104.28199362 energy(sigma->0) = -104.28315117
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10312
total energy-change (2. order) :-0.3218660E+03 (-0.3013646E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.229336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793203
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400445.49658639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48621866
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01391178
eigenvalues EBANDS = -2192.34380085
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.14977686 eV
energy without entropy = -426.16368864 energy(sigma->0) = -426.15441412
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10904
total energy-change (2. order) :-0.8454441E+01 (-0.8338840E+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 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.229336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793203
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400445.49658639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48621866
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01199120
eigenvalues EBANDS = -2200.79632120
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.60421778 eV
energy without entropy = -434.61620899 energy(sigma->0) = -434.60821485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11216
total energy-change (2. order) :-0.2846519E+00 (-0.2839085E+00)
number of electron 674.0000014 magnetization 69.8444040
augmentation part 188.5844344 magnetization 54.0912418
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.000281 electrons x Angstroem
Tr[quadrupol] -14406.229336
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004250 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10180E+02 rms(broyden)= 0.10179E+02
rms(prec ) = 0.10247E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64793203
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400445.49658639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.48621866
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01189054
eigenvalues EBANDS = -2201.08087242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -434.88886967 eV
energy without entropy = -434.90076020 energy(sigma->0) = -434.89283318
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9694
total energy-change (2. order) : 0.5205673E+02 (-0.1082961E+02)
number of electron 674.0000015 magnetization 66.7726059
augmentation part 199.0090033 magnetization 49.3092498
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.538229 electrons x Angstroem
Tr[quadrupol] -14394.454714
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008475 eV
added-field ion interaction 9.751135 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70540E+01 rms(broyden)= 0.70536E+01
rms(prec ) = 0.74326E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9753
0.9753
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.39484167
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399662.24838841
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.95578751
PAW double counting = 52255.23071828 -50547.06616011
entropy T*S EENTRO = 0.00563479
eigenvalues EBANDS = -2858.79519688
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.83213893 eV
energy without entropy = -382.83777372 energy(sigma->0) = -382.83401719
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11040
total energy-change (2. order) :-0.3559654E+03 (-0.3711627E+02)
number of electron 674.0000013 magnetization 65.1044110
augmentation part 183.2676525 magnetization 45.5659256
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -5.786959 electrons x Angstroem
Tr[quadrupol] -14411.745696
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.979713 eV
added-field ion interaction -122.108827 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13962E+02 rms(broyden)= 0.13961E+02
rms(prec ) = 0.18384E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6758
1.1656 0.1860
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1230.56364256
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400477.25922961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.25948786
PAW double counting = 56878.60102809 -55209.77938000
entropy T*S EENTRO = 0.00152868
eigenvalues EBANDS = -2215.87521029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -738.79750849 eV
energy without entropy = -738.79903717 energy(sigma->0) = -738.79801805
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10146
total energy-change (2. order) : 0.2306824E+03 (-0.1188137E+02)
number of electron 674.0000015 magnetization 62.6534060
augmentation part 196.9392194 magnetization 49.6796550
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 3.070384 electrons x Angstroem
Tr[quadrupol] -14408.524316
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.275793 eV
added-field ion interaction 83.108878 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91817E+01 rms(broyden)= 0.91813E+01
rms(prec ) = 0.10620E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6712
1.4885 0.3640 0.1613
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1436.48526703
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400114.15584644
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.62156385
PAW double counting = 59055.27695823 -57412.85941935
entropy T*S EENTRO = -0.01927829
eigenvalues EBANDS = -2528.15493455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -508.11506531 eV
energy without entropy = -508.09578702 energy(sigma->0) = -508.10863921
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10231
total energy-change (2. order) : 0.1062193E+03 (-0.6661588E+01)
number of electron 674.0000015 magnetization 60.5550080
augmentation part 201.6890007 magnetization 47.9156933
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.549575 electrons x Angstroem
Tr[quadrupol] -14386.972943
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008836 eV
added-field ion interaction 9.956697 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50357E+01 rms(broyden)= 0.50355E+01
rms(prec ) = 0.62544E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7137
1.7449 0.4910 0.4910 0.1277
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.60004332
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399503.50020431
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.08919759
PAW double counting = 61480.19811652 -59863.52692594
entropy T*S EENTRO = 0.01952720
eigenvalues EBANDS = -2937.46616837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.89578978 eV
energy without entropy = -401.91531698 energy(sigma->0) = -401.90229884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10171
total energy-change (2. order) : 0.9621802E+01 (-0.4059014E+01)
number of electron 674.0000015 magnetization 58.9837930
augmentation part 200.3770106 magnetization 43.9955691
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.412632 electrons x Angstroem
Tr[quadrupol] -14402.769598
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.058379 eV
added-field ion interaction -34.022244 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44402E+01 rms(broyden)= 0.44398E+01
rms(prec ) = 0.62222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6893
1.9120 0.6375 0.3822 0.3822 0.1325
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1319.57155866
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399923.81841886
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.96321124
PAW double counting = 61792.16684796 -60167.13480508
entropy T*S EENTRO = -0.02140841
eigenvalues EBANDS = -2473.69159788
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -392.27398817 eV
energy without entropy = -392.25257977 energy(sigma->0) = -392.26685204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10283
total energy-change (2. order) : 0.1949731E+01 (-0.2279827E+01)
number of electron 674.0000016 magnetization 56.7430601
augmentation part 200.2367509 magnetization 41.3183440
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.347928 electrons x Angstroem
Tr[quadrupol] -14413.483640
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003541 eV
added-field ion interaction 11.493848 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45768E+01 rms(broyden)= 0.45764E+01
rms(prec ) = 0.60247E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7008
2.2620 0.7804 0.4212 0.4212 0.1384 0.1816
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.14248888
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400158.21235257
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.66387311
PAW double counting = 62235.37772923 -60610.86385201
entropy T*S EENTRO = -0.01155526
eigenvalues EBANDS = -2285.11121258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.32425698 eV
energy without entropy = -390.31270172 energy(sigma->0) = -390.32040523
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9932
total energy-change (2. order) : 0.1282678E+02 (-0.6662786E+00)
number of electron 674.0000015 magnetization 56.1226953
augmentation part 200.3810206 magnetization 41.4486123
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.758027 electrons x Angstroem
Tr[quadrupol] -14407.785945
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016810 eV
added-field ion interaction 29.564833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29219E+01 rms(broyden)= 0.29218E+01
rms(prec ) = 0.36073E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6507
2.0625 0.7129 0.7129 0.3581 0.3581 0.1358 0.2143
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.20020494
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400041.53698994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.13845076
PAW double counting = 63190.54330954 -61576.31190003
entropy T*S EENTRO = 0.00012695
eigenvalues EBANDS = -2395.22129994
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.49747351 eV
energy without entropy = -377.49760045 energy(sigma->0) = -377.49751582
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10102
total energy-change (2. order) : 0.2701747E+01 (-0.2713517E+00)
number of electron 674.0000015 magnetization 55.4966524
augmentation part 200.8703611 magnetization 39.7127882
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.798449 electrons x Angstroem
Tr[quadrupol] -14403.890771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018651 eV
added-field ion interaction 21.612360 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24366E+01 rms(broyden)= 0.24366E+01
rms(prec ) = 0.31295E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6002
2.0502 0.6766 0.6766 0.3957 0.3957 0.2856 0.1369 0.1843
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.24589137
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399952.20252768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.99503316
PAW double counting = 62763.79665153 -61145.97469242
entropy T*S EENTRO = -0.00543982
eigenvalues EBANDS = -2478.34126711
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.79572676 eV
energy without entropy = -374.79028694 energy(sigma->0) = -374.79391349
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10239
total energy-change (2. order) : 0.4206957E+00 (-0.1371166E+00)
number of electron 674.0000015 magnetization 54.2523538
augmentation part 200.9776397 magnetization 38.4566147
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.775042 electrons x Angstroem
Tr[quadrupol] -14400.993890
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017573 eV
added-field ion interaction 20.978779 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15628E+01 rms(broyden)= 0.15628E+01
rms(prec ) = 0.18678E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5856
2.1030 0.6592 0.6592 0.5431 0.3708 0.3708 0.1363 0.2140 0.2140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.61338786
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399887.77910437
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.80527898
PAW double counting = 62680.32260419 -61061.70232902
entropy T*S EENTRO = -0.01080625
eigenvalues EBANDS = -2540.31468667
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.37503106 eV
energy without entropy = -374.36422481 energy(sigma->0) = -374.37142898
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10410
total energy-change (2. order) :-0.2818204E+01 (-0.1144741E+00)
number of electron 674.0000015 magnetization 51.9997445
augmentation part 201.0287012 magnetization 36.1983617
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.760822 electrons x Angstroem
Tr[quadrupol] -14398.120157
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016934 eV
added-field ion interaction 27.403859 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11684E+01 rms(broyden)= 0.11683E+01
rms(prec ) = 0.12481E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6200
2.1336 0.7938 0.7938 0.5913 0.5913 0.3778 0.3778 0.1364 0.1948 0.2097
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.03910655
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399827.22892225
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.67653597
PAW double counting = 62853.66483877 -61236.85100355
entropy T*S EENTRO = -0.00587983
eigenvalues EBANDS = -2605.17853462
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.19323476 eV
energy without entropy = -377.18735493 energy(sigma->0) = -377.19127482
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10745
total energy-change (2. order) :-0.6517086E+01 (-0.1299627E+00)
number of electron 674.0000015 magnetization 49.9277330
augmentation part 200.8424252 magnetization 35.2969141
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.782966 electrons x Angstroem
Tr[quadrupol] -14396.768897
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.017934 eV
added-field ion interaction 23.529330 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17238E+01 rms(broyden)= 0.17238E+01
rms(prec ) = 0.21174E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6313
1.9628 0.9431 0.9431 0.7509 0.7509 0.3584 0.3584 0.3366 0.1364 0.2162
0.1872
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.16357803
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399828.29999836
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.24778856
PAW double counting = 62936.34298060 -61319.78756237
entropy T*S EENTRO = -0.02216776
eigenvalues EBANDS = -2603.04556381
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.71032090 eV
energy without entropy = -383.68815314 energy(sigma->0) = -383.70293165
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10650
total energy-change (2. order) :-0.2103807E+01 (-0.1074437E+00)
number of electron 674.0000015 magnetization 47.8199631
augmentation part 200.5210756 magnetization 32.5452387
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.618746 electrons x Angstroem
Tr[quadrupol] -14398.466921
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011200 eV
added-field ion interaction 20.440354 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14207E+01 rms(broyden)= 0.14207E+01
rms(prec ) = 0.18222E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6547
1.7330 1.7330 0.7177 0.7177 0.8449 0.6252 0.3610 0.3610 0.1364 0.2382
0.1997 0.1888
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.08133605
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399888.35796937
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.30678767
PAW double counting = 62764.57317255 -61145.13262249
entropy T*S EENTRO = -0.01057032
eigenvalues EBANDS = -2543.96488658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.81412827 eV
energy without entropy = -385.80355795 energy(sigma->0) = -385.81060483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10883
total energy-change (2. order) :-0.3166998E+01 (-0.1054354E+00)
number of electron 674.0000015 magnetization 44.4365734
augmentation part 200.2596998 magnetization 29.4771483
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.537882 electrons x Angstroem
Tr[quadrupol] -14400.312826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008464 eV
added-field ion interaction 14.559353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10335E+01 rms(broyden)= 0.10334E+01
rms(prec ) = 0.12962E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6903
2.0378 2.0378 1.0084 0.7046 0.7046 0.6749 0.3663 0.3663 0.3195 0.1364
0.2307 0.2032 0.1832
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.20307101
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399942.18666863
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.77744051
PAW double counting = 62708.06654458 -61087.30621225
entropy T*S EENTRO = -0.01053849
eigenvalues EBANDS = -2486.21538675
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.98112581 eV
energy without entropy = -388.97058732 energy(sigma->0) = -388.97761298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11502
total energy-change (2. order) :-0.4949447E+01 (-0.1567765E+00)
number of electron 674.0000015 magnetization 41.7104368
augmentation part 200.2209099 magnetization 27.8262560
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.554887 electrons x Angstroem
Tr[quadrupol] -14401.238872
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009008 eV
added-field ion interaction 15.019621 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71284E+00 rms(broyden)= 0.71281E+00
rms(prec ) = 0.82579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7056
2.1678 2.1678 1.0706 0.7304 0.7304 0.7523 0.3715 0.3715 0.4203 0.3431
0.1364 0.2288 0.2025 0.1849
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.66279573
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399961.07536089
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 358.13102358
PAW double counting = 62683.97277439 -61063.17184120
entropy T*S EENTRO = -0.01237492
eigenvalues EBANDS = -2469.12821389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.93057299 eV
energy without entropy = -393.91819807 energy(sigma->0) = -393.92644802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10973
total energy-change (2. order) :-0.3205982E+01 (-0.7812647E-01)
number of electron 674.0000015 magnetization 38.7017978
augmentation part 200.3635244 magnetization 25.8756936
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.626844 electrons x Angstroem
Tr[quadrupol] -14401.009591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011495 eV
added-field ion interaction 24.448396 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69214E+00 rms(broyden)= 0.69213E+00
rms(prec ) = 0.78901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7110
2.5282 1.9759 0.9752 0.9752 0.7751 0.7751 0.4411 0.4411 0.3656 0.3656
0.2986 0.1364 0.2251 0.2027 0.1840
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.08908313
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399939.58317817
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.82625937
PAW double counting = 62667.57401115 -61047.34390535
entropy T*S EENTRO = -0.01799423
eigenvalues EBANDS = -2500.37145472
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.13655462 eV
energy without entropy = -397.11856039 energy(sigma->0) = -397.13055654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11403
total energy-change (2. order) :-0.2560895E+01 (-0.8615877E-01)
number of electron 674.0000015 magnetization 35.9947279
augmentation part 200.4616586 magnetization 24.4170920
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.668036 electrons x Angstroem
Tr[quadrupol] -14400.937280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013056 eV
added-field ion interaction 32.034450 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71373E+00 rms(broyden)= 0.71372E+00
rms(prec ) = 0.81763E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7256
2.7520 2.0181 0.9901 0.9901 0.8053 0.8053 0.5935 0.5935 0.3654 0.3654
0.3341 0.1364 0.2436 0.2304 0.2023 0.1845
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1385.67357614
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399922.37384744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.21771568
PAW double counting = 62630.76778085 -61010.76891242
entropy T*S EENTRO = -0.01601533
eigenvalues EBANDS = -2525.88837171
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -399.69745002 eV
energy without entropy = -399.68143469 energy(sigma->0) = -399.69211158
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11363
total energy-change (2. order) :-0.2144584E+01 (-0.6675893E-01)
number of electron 674.0000015 magnetization 31.2280833
augmentation part 200.4130748 magnetization 20.6704309
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.665402 electrons x Angstroem
Tr[quadrupol] -14400.915239
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012953 eV
added-field ion interaction 29.922846 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71066E+00 rms(broyden)= 0.71065E+00
rms(prec ) = 0.82188E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8027
3.5670 2.2086 1.3030 1.3030 0.7291 0.7291 0.7132 0.7132 0.3673 0.3673
0.3986 0.1364 0.2938 0.2304 0.1841 0.2007 0.2007
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.56207472
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399921.66257138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.84112841
PAW double counting = 62580.37615034 -60960.11250397
entropy T*S EENTRO = -0.01332143
eigenvalues EBANDS = -2525.52361499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.84203407 eV
energy without entropy = -401.82871265 energy(sigma->0) = -401.83759360
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12415
total energy-change (2. order) :-0.3477958E+01 (-0.1485411E+00)
number of electron 674.0000015 magnetization 26.8366273
augmentation part 200.2171063 magnetization 18.1276669
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.578525 electrons x Angstroem
Tr[quadrupol] -14401.762203
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009791 eV
added-field ion interaction 26.016009 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71792E+00 rms(broyden)= 0.71791E+00
rms(prec ) = 0.85372E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8811
4.9222 2.2959 1.4394 1.4394 0.7330 0.7330 0.7452 0.7452 0.4816 0.3673
0.3673 0.3455 0.3019 0.1364 0.2261 0.2027 0.1845 0.1928
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.65839929
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399940.39438393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.47440395
PAW double counting = 62471.69083523 -60850.56287637
entropy T*S EENTRO = -0.02297732
eigenvalues EBANDS = -2504.85401741
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -405.31999235 eV
energy without entropy = -405.29701503 energy(sigma->0) = -405.31233324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12278
total energy-change (2. order) :-0.2571807E+01 (-0.1068046E+00)
number of electron 674.0000015 magnetization 23.5038938
augmentation part 200.0572795 magnetization 16.8825494
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.446384 electrons x Angstroem
Tr[quadrupol] -14403.266828
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005829 eV
added-field ion interaction 17.410044 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67494E+00 rms(broyden)= 0.67493E+00
rms(prec ) = 0.77108E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8768
5.3540 2.3549 1.4831 1.4831 0.7365 0.7365 0.7646 0.7646 0.4711 0.3671
0.3671 0.3303 0.3236 0.1364 0.2233 0.2052 0.1976 0.1855 0.1744
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.05639640
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399971.06226163
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.52371497
PAW double counting = 62373.54967447 -60751.86174660
entropy T*S EENTRO = -0.02379194
eigenvalues EBANDS = -2466.76440945
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.89179956 eV
energy without entropy = -407.86800762 energy(sigma->0) = -407.88386891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11559
total energy-change (2. order) :-0.1642697E+01 (-0.4781130E-01)
number of electron 674.0000015 magnetization 23.6378994
augmentation part 199.9760671 magnetization 18.5426816
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.319893 electrons x Angstroem
Tr[quadrupol] -14404.736547
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002994 eV
added-field ion interaction 11.522146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59018E+00 rms(broyden)= 0.59018E+00
rms(prec ) = 0.64406E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8394
5.3251 2.3425 1.4746 1.4746 0.7367 0.7367 0.7629 0.7629 0.4818 0.3671
0.3671 0.3487 0.3155 0.1364 0.2236 0.2236 0.2018 0.1837 0.1884 0.1347
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.17133414
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399995.14807499
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.15278690
PAW double counting = 62296.19655285 -60674.11021379
entropy T*S EENTRO = -0.02178361
eigenvalues EBANDS = -2437.46572271
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.53449701 eV
energy without entropy = -409.51271339 energy(sigma->0) = -409.52723580
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10614
total energy-change (2. order) :-0.1723339E-02 (-0.1940041E-02)
number of electron 674.0000015 magnetization 23.5133655
augmentation part 199.9786661 magnetization 18.3580000
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.326624 electrons x Angstroem
Tr[quadrupol] -14404.642004
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003121 eV
added-field ion interaction 10.790055 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59046E+00 rms(broyden)= 0.59046E+00
rms(prec ) = 0.64513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8116
5.3439 2.3391 1.4779 1.4779 0.7364 0.7364 0.7619 0.7619 0.4833 0.3671
0.3671 0.3523 0.3131 0.1364 0.2272 0.2272 0.2021 0.1840 0.1891 0.1796
0.1796
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.43911584
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399994.25420529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.13950056
PAW double counting = 62298.63016312 -60676.56593502
entropy T*S EENTRO = -0.02222489
eigenvalues EBANDS = -2437.59325887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.53622035 eV
energy without entropy = -409.51399545 energy(sigma->0) = -409.52881205
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11220
total energy-change (2. order) :-0.4139805E-01 (-0.6047355E-03)
number of electron 674.0000015 magnetization 23.0956362
augmentation part 199.9757464 magnetization 17.9963411
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.329277 electrons x Angstroem
Tr[quadrupol] -14405.488318
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003172 eV
added-field ion interaction 24.631797 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58876E+00 rms(broyden)= 0.58876E+00
rms(prec ) = 0.64249E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8010
5.3687 2.3356 1.4798 1.4798 0.7361 0.7361 0.7620 0.7620 0.3796 0.3796
0.4859 0.3671 0.3671 0.3561 0.3131 0.1364 0.2284 0.2284 0.2020 0.1838
0.1886 0.1455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.28080698
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399994.59080024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.10613185
PAW double counting = 62299.26944273 -60677.20961421
entropy T*S EENTRO = -0.02203392
eigenvalues EBANDS = -2451.10217580
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.57761840 eV
energy without entropy = -409.55558448 energy(sigma->0) = -409.57027376
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10479
total energy-change (2. order) :-0.1101290E+00 (-0.5538021E-03)
number of electron 674.0000015 magnetization 22.3928314
augmentation part 199.9753846 magnetization 17.4756905
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.338097 electrons x Angstroem
Tr[quadrupol] -14405.899627
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003344 eV
added-field ion interaction 32.352863 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58380E+00 rms(broyden)= 0.58380E+00
rms(prec ) = 0.63778E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7690
5.3616 2.3366 1.4792 1.4792 0.7361 0.7361 0.7617 0.7617 0.4862 0.3105
0.3105 0.3671 0.3671 0.3562 0.1976 0.3126 0.1364 0.2288 0.2288 0.2021
0.1837 0.1885 0.1583
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.00170109
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399994.04104130
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.00423027
PAW double counting = 62302.74452862 -60680.73062962
entropy T*S EENTRO = -0.02100019
eigenvalues EBANDS = -2459.33616048
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.68774740 eV
energy without entropy = -409.66674721 energy(sigma->0) = -409.68074734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11243
total energy-change (2. order) :-0.2175669E+00 (-0.1007278E-02)
number of electron 674.0000015 magnetization 22.1697665
augmentation part 199.9742087 magnetization 17.5711105
DIPCOR: dipole corrections for dipol
direction 3 min pos 279,
dipolmoment 0.000000 0.000000 0.337843 electrons x Angstroem
Tr[quadrupol] -14406.104060
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003339 eV
added-field ion interaction 36.360547 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58218E+00 rms(broyden)= 0.58218E+00
rms(prec ) = 0.63699E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7812
5.3780 2.3352 1.4795 1.4795 0.6363 0.6363 0.7365 0.7365 0.7610 0.7610
0.4869 0.3671 0.3671 0.2891 0.2891 0.3564 0.3105 0.1364 0.2315 0.2315
0.2023 0.1840 0.1891 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1390.00938998
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399994.43840005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.80183669
PAW double counting = 62301.00572676 -60679.02343687
entropy T*S EENTRO = -0.01884432
eigenvalues EBANDS = -2462.93221068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.90531428 eV
energy without entropy = -409.88646997 energy(sigma->0) = -409.89903284
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10392
total energy-change (2. order) :-0.3532433E-01 (-0.1325966E-03)
number of electron 674.0000015 magnetization 22.0081670
augmentation part 199.9739382 magnetization 17.5107786
DIPCOR: dipole corrections for dipol
direction 3 min pos 281,
dipolmoment 0.000000 0.000000 0.342476 electrons x Angstroem
Tr[quadrupol] -14406.262834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003431 eV
added-field ion interaction 38.902714 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57993E+00 rms(broyden)= 0.57993E+00
rms(prec ) = 0.63319E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7882
5.3585 2.3296 1.4794 1.4794 0.9480 0.7362 0.7362 0.6249 0.6249 0.7626
0.7626 0.4806 0.3669 0.3669 0.3187 0.3187 0.3522 0.3109 0.1364 0.2383
0.2291 0.2024 0.1842 0.1895 0.1693
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1392.55146495
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399994.58820087
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.76744146
PAW double counting = 62299.73657582 -60677.75861852
entropy T*S EENTRO = -0.01830263
eigenvalues EBANDS = -2465.32162303
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.94063861 eV
energy without entropy = -409.92233598 energy(sigma->0) = -409.93453773
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10503
total energy-change (2. order) :-0.4156160E-01 (-0.5820523E-04)
number of electron 674.0000015 magnetization 22.0079317
augmentation part 199.9727006 magnetization 17.5874651
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.344689 electrons x Angstroem
Tr[quadrupol] -14406.372818
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003476 eV
added-field ion interaction 40.182565 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58050E+00 rms(broyden)= 0.58050E+00
rms(prec ) = 0.63354E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8381
5.2935 2.1985 2.3107 1.4803 1.4803 0.8687 0.8687 0.7374 0.7374 0.7635
0.7635 0.4729 0.4230 0.4230 0.3674 0.3674 0.3549 0.3075 0.1364 0.2387
0.2327 0.2169 0.2026 0.1844 0.1898 0.1705
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.83127119
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399994.71247753
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.72659246
PAW double counting = 62297.62082790 -60675.63754554
entropy T*S EENTRO = -0.01771379
eigenvalues EBANDS = -2466.48377912
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98220021 eV
energy without entropy = -409.96448642 energy(sigma->0) = -409.97629561
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9208
total energy-change (2. order) : 0.1957913E-02 (-0.1012845E-04)
number of electron 674.0000015 magnetization 21.5305676
augmentation part 199.9728118 magnetization 17.1093984
DIPCOR: dipole corrections for dipol
direction 3 min pos 282,
dipolmoment 0.000000 0.000000 0.344675 electrons x Angstroem
Tr[quadrupol] -14406.373384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003475 eV
added-field ion interaction 40.180867 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58043E+00 rms(broyden)= 0.58043E+00
rms(prec ) = 0.63348E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8305
5.7728 2.2077 1.8919 1.4717 1.4717 1.0918 1.0918 0.7405 0.7405 0.7657
0.7657 0.4577 0.4577 0.3674 0.3674 0.4425 0.3551 0.1364 0.3138 0.2623
0.2623 0.2269 0.2025 0.1843 0.1897 0.1702 0.0150
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1393.82957341
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399994.71265884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.72844955
PAW double counting = 62297.61856253 -60675.63564945
entropy T*S EENTRO = -0.01771719
eigenvalues EBANDS = -2466.48142652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.98024230 eV
energy without entropy = -409.96252511 energy(sigma->0) = -409.97433657
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17900
total energy-change (2. order) :-0.3249945E+00 (-0.3968900E-02)
number of electron 674.0000015 magnetization 22.0255330
augmentation part 199.9737738 magnetization 17.4674335
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.238954 electrons x Angstroem
Tr[quadrupol] -14405.572512
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001670 eV
added-field ion interaction 17.875089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61997E+00 rms(broyden)= 0.61997E+00
rms(prec ) = 0.72937E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9541
7.3554 3.7743 1.9634 1.4560 1.4560 1.1892 1.1892 0.7484 0.7484 0.7817
0.7817 0.7593 0.5901 0.5901 0.3672 0.3672 0.3735 0.3146 0.1364 0.2814
0.2464 0.2464 0.2274 0.2024 0.1843 0.1898 0.1703 0.0241
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.52560094
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399997.75005492
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.65635677
PAW double counting = 62346.68481785 -60724.97671942
entropy T*S EENTRO = -0.01646386
eigenvalues EBANDS = -2441.11939834
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30523677 eV
energy without entropy = -410.28877290 energy(sigma->0) = -410.29974881
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1268409E+01 (-0.5440005E-01)
number of electron 674.0000015 magnetization 23.3600185
augmentation part 199.9671562 magnetization 17.8586449
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.225214 electrons x Angstroem
Tr[quadrupol] -14407.615458
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001484 eV
added-field ion interaction 12.143656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61208E+00 rms(broyden)= 0.61205E+00
rms(prec ) = 0.71897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9603
7.2140 4.7238 1.8964 1.5237 1.5237 1.1454 1.1454 0.7488 0.7488 0.8103
0.8103 0.7138 0.6244 0.6244 0.3672 0.3672 0.3868 0.1364 0.2995 0.2995
0.2458 0.2458 0.2500 0.2273 0.2024 0.1843 0.1897 0.1702 0.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.79435369
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400046.32747069
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.12340154
PAW double counting = 62470.06816081 -60849.12058166
entropy T*S EENTRO = -0.02207540
eigenvalues EBANDS = -2386.78005791
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.57364541 eV
energy without entropy = -411.55157001 energy(sigma->0) = -411.56628694
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.1584295E+00 (-0.1173294E-01)
number of electron 674.0000015 magnetization 24.9308348
augmentation part 199.9584647 magnetization 18.3419430
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.147914 electrons x Angstroem
Tr[quadrupol] -14408.259754
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000640 eV
added-field ion interaction 5.768992 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70666E+00 rms(broyden)= 0.70666E+00
rms(prec ) = 0.84033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9839
7.1579 5.8081 1.8614 1.5804 1.5804 1.1118 1.1118 0.7480 0.7480 0.8185
0.8185 0.7188 0.7188 0.5658 0.3673 0.3673 0.4130 0.4130 0.3782 0.3180
0.1364 0.2781 0.2501 0.2501 0.2274 0.2024 0.1843 0.1897 0.1703 0.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.42053368
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400067.97686714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.66752544
PAW double counting = 62553.24229245 -60932.74169448
entropy T*S EENTRO = -0.01999816
eigenvalues EBANDS = -2358.69763193
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.41521593 eV
energy without entropy = -411.39521777 energy(sigma->0) = -411.40854988
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) : 0.1074534E+01 (-0.9974769E-02)
number of electron 674.0000015 magnetization 26.3847302
augmentation part 199.9690370 magnetization 18.6004070
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.033558 electrons x Angstroem
Tr[quadrupol] -14408.589058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000033 eV
added-field ion interaction 1.008480 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72764E+00 rms(broyden)= 0.72763E+00
rms(prec ) = 0.80724E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0447
7.8455 6.9506 1.8377 1.5690 1.5690 1.2240 1.2240 1.0026 1.0026 0.7464
0.7464 0.7387 0.7387 0.6310 0.4962 0.4962 0.3673 0.3673 0.3587 0.3286
0.1364 0.2808 0.2493 0.2493 0.2277 0.2296 0.2024 0.1843 0.1897 0.1703
0.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.66062901
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400079.83341200
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.96361176
PAW double counting = 62636.30125540 -61016.32091788
entropy T*S EENTRO = -0.01438796
eigenvalues EBANDS = -2341.78808434
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34068180 eV
energy without entropy = -410.32629384 energy(sigma->0) = -410.33588581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.3898527E+00 (-0.3268638E-01)
number of electron 674.0000015 magnetization 28.0597968
augmentation part 200.0374819 magnetization 19.3093792
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.153032 electrons x Angstroem
Tr[quadrupol] -14409.263399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000685 eV
added-field ion interaction -4.142270 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.83758E+00 rms(broyden)= 0.83757E+00
rms(prec ) = 0.87969E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0924
8.4540 8.0693 1.6770 1.6771 1.6771 1.4792 1.4792 0.9621 0.9621 0.7466
0.7466 0.7229 0.7229 0.6485 0.5437 0.5437 0.3673 0.3673 0.3777 0.1364
0.3049 0.3049 0.2686 0.2686 0.2531 0.2273 0.2024 0.1843 0.1897 0.1703
0.1987 0.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.50922669
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400090.08462550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.86121944
PAW double counting = 62750.65060720 -61131.66093927
entropy T*S EENTRO = -0.01501989
eigenvalues EBANDS = -2325.90192203
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.95082914 eV
energy without entropy = -409.93580926 energy(sigma->0) = -409.94582251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.2156295E+00 (-0.2720686E-01)
number of electron 674.0000015 magnetization 31.4410126
augmentation part 200.0912591 magnetization 22.0781182
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.247796 electrons x Angstroem
Tr[quadrupol] -14409.789400
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001796 eV
added-field ion interaction -5.967984 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99628E+00 rms(broyden)= 0.99628E+00
rms(prec ) = 0.10386E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1161
9.5159 8.1736 1.9883 1.9883 1.4971 1.4971 1.4376 0.9462 0.9462 0.7471
0.7471 0.6647 0.6647 0.6343 0.6343 0.6187 0.3673 0.3673 0.3838 0.3077
0.3077 0.1364 0.2975 0.2975 0.2490 0.2267 0.2213 0.1703 0.1843 0.1897
0.2023 0.1983 0.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.68240180
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400097.97258451
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.62930929
PAW double counting = 62879.37124815 -61261.39712936
entropy T*S EENTRO = -0.01301721
eigenvalues EBANDS = -2315.72605205
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.73519967 eV
energy without entropy = -409.72218246 energy(sigma->0) = -409.73086060
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.7964933E+00 (-0.2007326E-01)
number of electron 674.0000015 magnetization 29.2742447
augmentation part 200.0736724 magnetization 19.2472659
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 -0.258480 electrons x Angstroem
Tr[quadrupol] -14410.048681
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001955 eV
added-field ion interaction -3.911702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11997E+01 rms(broyden)= 0.11997E+01
rms(prec ) = 0.12436E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0737
8.7345 8.3188 1.8817 1.8817 1.4957 1.4957 1.5346 0.9713 0.9713 0.7468
0.7468 0.7048 0.7048 0.6112 0.6112 0.6105 0.3023 0.3673 0.3673 0.3975
0.3239 0.3239 0.1364 0.2914 0.2914 0.2456 0.2456 0.2275 0.2024 0.1843
0.1703 0.1897 0.1945 0.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.73852500
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400105.31562482
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.02652289
PAW double counting = 63041.92659528 -61424.90115725
entropy T*S EENTRO = -0.00868087
eigenvalues EBANDS = -2310.09551079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.93870635 eV
energy without entropy = -408.93002548 energy(sigma->0) = -408.93581273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17919
total energy-change (2. order) :-0.1717129E+00 (-0.7634879E-02)
number of electron 674.0000015 magnetization 25.2769675
augmentation part 200.0860683 magnetization 15.6869821
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.255320 electrons x Angstroem
Tr[quadrupol] -14410.203909
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001907 eV
added-field ion interaction -3.102105 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10790E+01 rms(broyden)= 0.10790E+01
rms(prec ) = 0.11203E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0697
9.8731 7.0285 1.9206 1.9206 1.6028 1.4558 1.4558 1.0040 1.0040 0.8103
0.7469 0.7469 0.7129 0.7129 0.6243 0.6243 0.6063 0.3673 0.3673 0.3963
0.3963 0.3605 0.3262 0.1364 0.0239 0.2805 0.2580 0.2580 0.2506 0.2274
0.2024 0.1843 0.1703 0.1897 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.54817016
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400100.40187786
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.49511261
PAW double counting = 62950.79629287 -61333.25317072
entropy T*S EENTRO = -0.00662228
eigenvalues EBANDS = -2315.97894821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.11041920 eV
energy without entropy = -409.10379692 energy(sigma->0) = -409.10821178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.7332936E+00 (-0.1721618E-01)
number of electron 674.0000015 magnetization 20.9329083
augmentation part 200.0780310 magnetization 12.2302426
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.299239 electrons x Angstroem
Tr[quadrupol] -14410.278372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002620 eV
added-field ion interaction -7.206960 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89768E+00 rms(broyden)= 0.89768E+00
rms(prec ) = 0.92828E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1059
12.4175 5.4352 2.1054 2.1054 1.3766 1.3840 1.3840 1.4098 1.0646 1.0646
0.7473 0.7473 0.8343 0.8343 0.6763 0.6763 0.5375 0.4633 0.4633 0.3673
0.3673 0.3502 0.1364 0.3191 0.2904 0.2797 0.2797 0.2591 0.2274 0.2439
0.2024 0.1843 0.1703 0.1897 0.1932 0.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.44260233
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400093.99956271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 349.09501839
PAW double counting = 62806.60904346 -61188.26703238
entropy T*S EENTRO = -0.01536169
eigenvalues EBANDS = -2318.39904438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84371277 eV
energy without entropy = -409.82835108 energy(sigma->0) = -409.83859221
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1196916E+01 (-0.1876889E-01)
number of electron 674.0000015 magnetization 19.3551357
augmentation part 200.0823049 magnetization 11.9586006
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.319446 electrons x Angstroem
Tr[quadrupol] -14411.015591
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002985 eV
added-field ion interaction -9.599833 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72780E+00 rms(broyden)= 0.72779E+00
rms(prec ) = 0.75818E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0966
13.1912 4.7085 2.1255 2.1255 1.6855 1.3565 1.3565 1.3748 1.0922 1.0922
0.8687 0.8687 0.7474 0.7474 0.6548 0.6548 0.5208 0.4725 0.4725 0.3673
0.3673 0.3645 0.3500 0.3500 0.1364 0.3036 0.2652 0.2652 0.2497 0.2497
0.2274 0.2024 0.1843 0.1703 0.1897 0.1930 0.0239
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.04936345
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400085.55999414
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.16721372
PAW double counting = 62663.65745355 -61044.69574225
entropy T*S EENTRO = -0.01001068
eigenvalues EBANDS = -2324.33953710
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.04062924 eV
energy without entropy = -411.03061856 energy(sigma->0) = -411.03729235
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17916
total energy-change (2. order) :-0.7433228E+00 (-0.5087192E-02)
number of electron 674.0000015 magnetization 16.1403035
augmentation part 200.0671773 magnetization 9.6002559
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.284087 electrons x Angstroem
Tr[quadrupol] -14411.059744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002361 eV
added-field ion interaction -7.689650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64820E+00 rms(broyden)= 0.64820E+00
rms(prec ) = 0.68884E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1030
14.5137 2.8327 2.8327 2.0694 2.0694 1.5593 1.3867 1.3867 1.1257 1.1257
0.7473 0.7473 0.7976 0.7976 0.7152 0.7152 0.5688 0.5531 0.5531 0.3673
0.3673 0.3885 0.3885 0.3560 0.1364 0.0239 0.3183 0.2756 0.2756 0.2558
0.2558 0.2274 0.2396 0.2024 0.1843 0.1703 0.1897 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.96017087
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400077.81810556
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.10243539
PAW double counting = 62596.35633938 -60977.08978315
entropy T*S EENTRO = -0.01739051
eigenvalues EBANDS = -2333.96824269
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.78395205 eV
energy without entropy = -411.76656154 energy(sigma->0) = -411.77815521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.8526332E+00 (-0.1004083E-01)
number of electron 674.0000015 magnetization 12.1750231
augmentation part 200.0233496 magnetization 7.6628793
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.263253 electrons x Angstroem
Tr[quadrupol] -14411.053834
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002027 eV
added-field ion interaction -6.340272 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54360E+00 rms(broyden)= 0.54359E+00
rms(prec ) = 0.57936E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1283
15.9895 2.7963 2.7963 1.9929 1.9929 1.7361 1.3304 1.3304 1.2474 1.2474
0.8562 0.8562 0.7458 0.7458 0.7180 0.7180 0.5703 0.5703 0.5515 0.3673
0.3673 0.4360 0.4360 0.3527 0.3172 0.3172 0.1364 0.0239 0.2940 0.2577
0.2577 0.2460 0.2274 0.2349 0.2024 0.1843 0.1703 0.1897 0.1930
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.30988261
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400062.55144730
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.75673625
PAW double counting = 62488.46696147 -60868.63112720
entropy T*S EENTRO = -0.02301560
eigenvalues EBANDS = -2350.65519970
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.63658524 eV
energy without entropy = -412.61356965 energy(sigma->0) = -412.62891338
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1266866E+01 (-0.1315991E-01)
number of electron 674.0000015 magnetization 8.6728522
augmentation part 199.9939066 magnetization 6.2434797
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.245204 electrons x Angstroem
Tr[quadrupol] -14411.263781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001759 eV
added-field ion interaction -5.905556 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50390E+00 rms(broyden)= 0.50389E+00
rms(prec ) = 0.54531E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1191
16.5769 2.7663 2.7663 1.9454 1.8586 1.8586 1.3130 1.3130 1.3123 1.3123
0.8700 0.8700 0.7459 0.7459 0.7186 0.7186 0.5577 0.5577 0.5514 0.4504
0.4504 0.3673 0.3673 0.3518 0.3241 0.3241 0.1364 0.0239 0.2955 0.2572
0.2572 0.2467 0.2274 0.2343 0.2024 0.1843 0.1703 0.1897 0.1930 0.1525
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.74486735
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400048.70181550
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.09238848
PAW double counting = 62359.04822464 -60738.52745744
entropy T*S EENTRO = -0.00558300
eigenvalues EBANDS = -2365.24469978
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -413.90345104 eV
energy without entropy = -413.89786804 energy(sigma->0) = -413.90159004
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1425068E+01 (-0.1161492E-01)
number of electron 674.0000015 magnetization 7.9421308
augmentation part 199.9871168 magnetization 6.4882534
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.213804 electrons x Angstroem
Tr[quadrupol] -14411.439679
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001337 eV
added-field ion interaction -5.149331 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42252E+00 rms(broyden)= 0.42252E+00
rms(prec ) = 0.48415E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
16.5798 2.7661 2.7661 1.9464 1.8575 1.8575 1.3133 1.3133 1.3122 1.3122
0.8699 0.8699 0.7459 0.7459 0.7187 0.7187 0.5572 0.5572 0.5518 0.4504
0.4504 0.3673 0.3673 0.3517 0.3241 0.3241 0.1364 0.0044 0.0239 0.2955
0.2572 0.2572 0.2467 0.2274 0.2342 0.2024 0.1843 0.1703 0.1897 0.1930
0.1511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.50151340
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400037.21687124
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.41578088
PAW double counting = 62237.56317694 -60616.39013253
entropy T*S EENTRO = 0.01315392
eigenvalues EBANDS = -2377.90576496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.32851939 eV
energy without entropy = -415.34167331 energy(sigma->0) = -415.33290403
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17082
total energy-change (2. order) :-0.3381795E+00 (-0.7802834E-03)
number of electron 674.0000015 magnetization 7.9191036
augmentation part 199.9875196 magnetization 6.5798358
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.202569 electrons x Angstroem
Tr[quadrupol] -14411.428606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001200 eV
added-field ion interaction -4.878745 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40146E+00 rms(broyden)= 0.40146E+00
rms(prec ) = 0.46815E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0800
16.5882 2.7747 2.7747 1.8970 1.8970 1.8714 1.3080 1.3080 1.3160 1.3160
0.8658 0.8658 0.7458 0.7458 0.7193 0.7193 0.5558 0.5558 0.5518 0.4644
0.4644 0.3673 0.3673 0.2640 0.2640 0.3504 0.3259 0.3259 0.1364 0.0239
0.2933 0.2585 0.2585 0.2477 0.2274 0.2369 0.2024 0.1843 0.1897 0.1930
0.1703 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.77223672
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400033.85722107
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02743312
PAW double counting = 62211.05391275 -60589.74169450
entropy T*S EENTRO = 0.01460578
eigenvalues EBANDS = -2381.62659585
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.66669885 eV
energy without entropy = -415.68130463 energy(sigma->0) = -415.67156745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11050
total energy-change (2. order) : 0.1107653E-01 (-0.2126254E-04)
number of electron 674.0000015 magnetization 4.7826731
augmentation part 199.9889887 magnetization 3.4496783
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.200021 electrons x Angstroem
Tr[quadrupol] -14411.378304
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001170 eV
added-field ion interaction -4.817364 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39744E+00 rms(broyden)= 0.39744E+00
rms(prec ) = 0.46210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1172
17.6695 2.7306 2.7306 2.1281 2.1281 1.5354 1.3417 1.3417 1.3128 1.3128
0.7916 0.7916 0.8758 0.8758 0.7454 0.7454 0.7184 0.7184 0.5970 0.5970
0.5346 0.4909 0.4909 0.3673 0.3673 0.3612 0.3343 0.3343 0.0239 0.1364
0.2986 0.2693 0.2693 0.2274 0.2509 0.2509 0.2413 0.2024 0.1843 0.1897
0.1930 0.1703 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.83364750
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400032.40300577
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02770849
PAW double counting = 62211.31987657 -60590.01596118
entropy T*S EENTRO = 0.01467977
eigenvalues EBANDS = -2383.12319191
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.65562232 eV
energy without entropy = -415.67030209 energy(sigma->0) = -415.66051558
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.1193095E+00 (-0.1026071E-01)
number of electron 674.0000015 magnetization 2.2815670
augmentation part 200.0316222 magnetization 1.4708204
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.144696 electrons x Angstroem
Tr[quadrupol] -14410.622108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000613 eV
added-field ion interaction -7.370347 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31769E+00 rms(broyden)= 0.31768E+00
rms(prec ) = 0.37255E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
18.6580 2.6064 2.6064 2.3125 2.3125 1.3878 1.3878 1.4525 1.3391 1.3391
1.0162 1.0162 0.9023 0.9023 0.7456 0.7456 0.6995 0.6995 0.6439 0.6439
0.5730 0.4876 0.4876 0.3673 0.3673 0.3797 0.3797 0.3320 0.3320 0.1364
0.0239 0.2847 0.2847 0.2584 0.2584 0.2274 0.2437 0.2399 0.2024 0.1843
0.1897 0.1930 0.1703 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.28122228
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -400000.17939538
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56585941
PAW double counting = 62143.06250098 -60521.56316052
entropy T*S EENTRO = 0.00897024
eigenvalues EBANDS = -2412.64155302
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.77493181 eV
energy without entropy = -415.78390204 energy(sigma->0) = -415.77792189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) : 0.4060008E+00 (-0.8821561E-02)
number of electron 674.0000015 magnetization 3.0895476
augmentation part 200.0654275 magnetization 2.8922481
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.068843 electrons x Angstroem
Tr[quadrupol] -14409.878940
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction -2.685038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35049E+00 rms(broyden)= 0.35048E+00
rms(prec ) = 0.38768E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0760
15.9955 2.4524 2.4524 2.7602 1.9238 1.9238 1.2576 1.2576 0.8666 0.8666
0.8179 0.8179 0.6999 0.6999 0.6149 0.6037 0.6037 0.4684 0.4684 0.0246
0.4651 0.4651 0.1048 0.3961 0.3961 0.3581 0.2975 0.2975 0.2950 0.1653
0.1696 0.2721 0.2721 0.1860 0.1929 0.1898 0.2223 0.2480 0.2333 0.2385
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.96700556
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399964.74055545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68504626
PAW double counting = 62090.71475338 -60469.06911586
entropy T*S EENTRO = 0.00206679
eigenvalues EBANDS = -2452.61875593
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.36893104 eV
energy without entropy = -415.37099782 energy(sigma->0) = -415.36961997
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) : 0.8846004E+00 (-0.1162514E-01)
number of electron 674.0000015 magnetization -0.3266347
augmentation part 200.1250556 magnetization -0.4967890
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.163403 electrons x Angstroem
Tr[quadrupol] -14407.086331
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000781 eV
added-field ion interaction 4.422967 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44783E+00 rms(broyden)= 0.44783E+00
rms(prec ) = 0.46251E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1665
19.7613 2.9981 2.3592 2.3592 1.9396 1.9396 1.2743 1.2743 0.8690 0.8690
0.7989 0.7989 0.8533 0.8533 0.6157 0.6157 0.6991 0.0240 0.4609 0.4609
0.5275 0.5275 0.1042 0.3965 0.3965 0.3586 0.3586 0.3709 0.1653 0.1697
0.1858 0.1898 0.1929 0.2926 0.2743 0.2743 0.2558 0.2558 0.2241 0.2412
0.2412
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.07436763
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399895.93904383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.28842929
PAW double counting = 62127.36027903 -60506.11019942
entropy T*S EENTRO = -0.00154298
eigenvalues EBANDS = -2527.84724455
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.48433062 eV
energy without entropy = -414.48278763 energy(sigma->0) = -414.48381629
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17920
total energy-change (2. order) :-0.3076957E+00 (-0.1355921E-01)
number of electron 674.0000015 magnetization -0.8636507
augmentation part 200.1591305 magnetization -0.2099994
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.231435 electrons x Angstroem
Tr[quadrupol] -14406.570460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001567 eV
added-field ion interaction 9.717022 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57532E+00 rms(broyden)= 0.57532E+00
rms(prec ) = 0.58850E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1630
20.1854 3.0212 2.3913 2.3913 1.9518 1.9518 1.2775 1.2775 0.9037 0.9037
0.8105 0.8105 0.8897 0.8897 0.6997 0.6253 0.6253 0.4725 0.4725 0.5362
0.5362 0.0236 0.4345 0.4345 0.1384 0.1384 0.3407 0.3407 0.3702 0.1663
0.1695 0.1838 0.1899 0.1928 0.3028 0.2848 0.2848 0.2592 0.2592 0.2245
0.2401 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.36763663
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399860.72011363
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.73842880
PAW double counting = 62017.82140904 -60396.05792015
entropy T*S EENTRO = 0.00790386
eigenvalues EBANDS = -2568.63999507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.79202631 eV
energy without entropy = -414.79993017 energy(sigma->0) = -414.79466093
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16811
total energy-change (2. order) :-0.1258680E+00 (-0.5662718E-03)
number of electron 674.0000015 magnetization -2.2377694
augmentation part 200.1761068 magnetization -1.4741919
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.260474 electrons x Angstroem
Tr[quadrupol] -14406.271647
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001985 eV
added-field ion interaction 13.267725 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59215E+00 rms(broyden)= 0.59215E+00
rms(prec ) = 0.60466E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2252
22.7889 3.0351 2.2386 2.2386 2.0011 2.0011 1.3433 1.3433 1.0192 1.0192
0.8351 0.8351 0.8576 0.8576 0.7417 0.7417 0.7398 0.5606 0.5606 0.5566
0.5566 0.0241 0.4856 0.4856 0.1182 0.3741 0.3741 0.3704 0.3200 0.3200
0.1647 0.1696 0.2913 0.1870 0.1894 0.1931 0.2764 0.2655 0.2655 0.2187
0.2323 0.2460 0.2394
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.91792189
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399846.72174810
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.53860223
PAW double counting = 62003.47170131 -60381.64389272
entropy T*S EENTRO = 0.01045955
eigenvalues EBANDS = -2586.18156268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.91789432 eV
energy without entropy = -414.92835387 energy(sigma->0) = -414.92138083
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17899
total energy-change (2. order) :-0.2492124E+00 (-0.2636548E-02)
number of electron 674.0000015 magnetization -3.3544288
augmentation part 200.1946332 magnetization -2.3767074
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.328965 electrons x Angstroem
Tr[quadrupol] -14405.430214
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003166 eV
added-field ion interaction 15.774920 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65247E+00 rms(broyden)= 0.65247E+00
rms(prec ) = 0.66513E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2440
24.0386 3.0399 2.2251 2.2251 1.9789 1.9789 1.3232 1.3232 1.1987 1.1987
0.8339 0.8339 0.8757 0.8757 0.9307 0.6397 0.6397 0.6597 0.6597 0.5443
0.5443 0.0242 0.4482 0.4482 0.4296 0.4296 0.1092 0.3688 0.3273 0.3273
0.1650 0.1697 0.3116 0.1861 0.1930 0.1896 0.2744 0.2744 0.2743 0.2743
0.2231 0.2450 0.2380 0.2380
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.42393604
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399818.85115460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.18117619
PAW double counting = 61960.17848138 -60338.07704067
entropy T*S EENTRO = 0.01484956
eigenvalues EBANDS = -2616.72797881
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.16710668 eV
energy without entropy = -415.18195625 energy(sigma->0) = -415.17205654
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17834
total energy-change (2. order) :-0.2104189E+00 (-0.1617776E-02)
number of electron 674.0000015 magnetization -1.9361197
augmentation part 200.2020132 magnetization -0.8044144
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.387049 electrons x Angstroem
Tr[quadrupol] -14404.735314
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004383 eV
added-field ion interaction 18.560246 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69845E+00 rms(broyden)= 0.69845E+00
rms(prec ) = 0.71134E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1627
20.4024 2.2160 2.2160 2.3100 1.3198 1.3198 1.4240 1.4240 1.0024 1.0024
1.0859 0.7372 0.7372 0.8407 0.6392 0.6392 0.5853 0.5853 0.0249 0.4831
0.4831 0.5034 0.0958 0.3887 0.3496 0.3496 0.1641 0.1703 0.2001 0.1894
0.1920 0.3240 0.2697 0.2697 0.2898 0.2898 0.2385 0.2385 0.2406 0.2684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.20804532
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399797.86203354
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.91107101
PAW double counting = 61928.60809876 -60306.28336063
entropy T*S EENTRO = 0.01512007
eigenvalues EBANDS = -2640.66509076
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.37752557 eV
energy without entropy = -415.39264564 energy(sigma->0) = -415.38256559
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17907
total energy-change (2. order) :-0.4583065E-01 (-0.3380537E-02)
number of electron 674.0000015 magnetization -1.9111190
augmentation part 200.1709815 magnetization -1.0448431
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.406917 electrons x Angstroem
Tr[quadrupol] -14404.297079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004844 eV
added-field ion interaction 19.512981 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61077E+00 rms(broyden)= 0.61077E+00
rms(prec ) = 0.62498E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1732
21.1852 2.2181 2.2181 2.3043 1.3202 1.3202 1.4596 1.4596 1.2915 0.9995
0.9995 0.7371 0.7371 0.8028 0.6400 0.6400 0.6755 0.6206 0.4813 0.4813
0.4927 0.4927 0.0242 0.0938 0.3823 0.3475 0.3475 0.3260 0.1641 0.1703
0.1897 0.1919 0.2009 0.2908 0.2702 0.2702 0.2382 0.2382 0.2409 0.2714
0.2669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.16031913
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399797.99761092
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.95106827
PAW double counting = 61981.51897558 -60359.34135913
entropy T*S EENTRO = 0.01454698
eigenvalues EBANDS = -2641.41992035
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.42335622 eV
energy without entropy = -415.43790320 energy(sigma->0) = -415.42820521
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16063
total energy-change (2. order) :-0.1558612E+00 (-0.4363933E-03)
number of electron 674.0000015 magnetization -2.1580920
augmentation part 200.1805489 magnetization -1.2747383
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.428485 electrons x Angstroem
Tr[quadrupol] -14403.778019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005371 eV
added-field ion interaction 20.547222 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59935E+00 rms(broyden)= 0.59935E+00
rms(prec ) = 0.61126E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1804
21.8547 2.2200 2.2200 2.3086 1.6464 1.6464 1.3167 1.3167 0.9731 0.9731
1.1101 0.7530 0.7530 0.6392 0.6392 0.7624 0.7624 0.7377 0.0253 0.4947
0.4947 0.5012 0.5012 0.0894 0.3990 0.3990 0.3496 0.3496 0.3324 0.1645
0.1703 0.2012 0.1898 0.1918 0.2944 0.2704 0.2704 0.2347 0.2415 0.2415
0.2714 0.2665
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.19403258
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399786.77683929
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.78221491
PAW double counting = 61992.33968224 -60370.22247362
entropy T*S EENTRO = 0.01391911
eigenvalues EBANDS = -2653.60037755
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.57921739 eV
energy without entropy = -415.59313650 energy(sigma->0) = -415.58385709
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15067
total energy-change (2. order) :-0.2164384E+00 (-0.2555304E-03)
number of electron 674.0000015 magnetization -2.1315017
augmentation part 200.1859645 magnetization -1.2107491
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.458373 electrons x Angstroem
Tr[quadrupol] -14402.683843
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006147 eV
added-field ion interaction 12.407200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60417E+00 rms(broyden)= 0.60417E+00
rms(prec ) = 0.61569E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1864
22.2066 2.2323 2.2323 2.3208 1.8968 1.8968 1.3038 1.3038 0.9994 0.9994
0.7572 0.7572 0.8285 0.8285 0.8337 0.8337 0.6390 0.6390 0.5913 0.5913
0.0253 0.4777 0.4777 0.5042 0.0906 0.4021 0.3533 0.3533 0.1644 0.1703
0.1898 0.1919 0.2013 0.3258 0.2948 0.2948 0.2753 0.2753 0.2382 0.2382
0.2430 0.2725 0.2641
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.05323488
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399772.69307393
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.53915144
PAW double counting = 61990.99774957 -60368.86006927
entropy T*S EENTRO = 0.01474579
eigenvalues EBANDS = -2659.53801852
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79565583 eV
energy without entropy = -415.81040161 energy(sigma->0) = -415.80057109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15646
total energy-change (2. order) :-0.2627940E+00 (-0.4892463E-03)
number of electron 674.0000015 magnetization -2.3200570
augmentation part 200.1862002 magnetization -1.3926826
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.467997 electrons x Angstroem
Tr[quadrupol] -14401.569342
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006407 eV
added-field ion interaction 4.289774 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59291E+00 rms(broyden)= 0.59291E+00
rms(prec ) = 0.60339E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1999
22.7134 2.1959 2.1959 2.3982 2.0507 2.0507 1.3173 1.3173 1.0868 1.0868
0.9394 0.9394 0.7314 0.7314 0.8767 0.8767 0.6436 0.6436 0.6378 0.5661
0.5661 0.4937 0.4937 0.0246 0.4553 0.0913 0.3562 0.3428 0.3384 0.3384
0.1645 0.1703 0.1898 0.1918 0.2011 0.2897 0.2897 0.2752 0.2752 0.2374
0.2389 0.2422 0.2707 0.2601
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.93554870
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399760.78674170
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.26816285
PAW double counting = 62002.57283563 -60380.48137550
entropy T*S EENTRO = 0.01450641
eigenvalues EBANDS = -2663.27201042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.05844983 eV
energy without entropy = -416.07295624 energy(sigma->0) = -416.06328530
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15866
total energy-change (2. order) :-0.3506113E+00 (-0.7559457E-03)
number of electron 674.0000015 magnetization -3.0141190
augmentation part 200.1847289 magnetization -2.0515354
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.480727 electrons x Angstroem
Tr[quadrupol] -14400.812185
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006761 eV
added-field ion interaction 0.103553 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58837E+00 rms(broyden)= 0.58837E+00
rms(prec ) = 0.59810E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9339
9.7148 3.2777 2.2252 2.2252 2.2786 1.6033 1.1153 1.1153 1.0227 1.0227
0.8447 0.8447 0.7010 0.7010 0.7208 0.5713 0.5713 0.5947 0.5947 0.4764
0.4764 0.0257 0.0846 0.4039 0.3388 0.3388 0.3486 0.3373 0.1644 0.1702
0.1898 0.1943 0.2698 0.2698 0.2379 0.2379 0.2438 0.2583 0.2663 0.2790
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.74897401
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399746.55173564
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.90871146
PAW double counting = 62010.15490836 -60388.08851224
entropy T*S EENTRO = 0.01449239
eigenvalues EBANDS = -2673.28652365
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.40906109 eV
energy without entropy = -416.42355349 energy(sigma->0) = -416.41389189
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15963
total energy-change (2. order) :-0.3138175E+00 (-0.7607619E-03)
number of electron 674.0000015 magnetization -2.9028687
augmentation part 200.1889091 magnetization -1.8449923
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.505040 electrons x Angstroem
Tr[quadrupol] -14400.109011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007462 eV
added-field ion interaction 1.615634 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59900E+00 rms(broyden)= 0.59900E+00
rms(prec ) = 0.60872E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9524
9.6977 4.3186 2.2685 2.2685 2.3234 1.7490 1.1047 1.1047 1.0037 1.0037
0.8508 0.8508 0.6954 0.6954 0.7398 0.5640 0.5640 0.6172 0.6172 0.0276
0.5002 0.4334 0.4334 0.0858 0.3842 0.3404 0.3404 0.3402 0.3402 0.1644
0.1703 0.1898 0.1949 0.2716 0.2716 0.2790 0.2674 0.2379 0.2379 0.2543
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.26035355
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399729.73882766
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57066645
PAW double counting = 62002.21947359 -60380.10214191
entropy T*S EENTRO = 0.01561487
eigenvalues EBANDS = -2691.63864165
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.72287856 eV
energy without entropy = -416.73849342 energy(sigma->0) = -416.72808351
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15746
total energy-change (2. order) :-0.1611214E+00 (-0.5022637E-03)
number of electron 674.0000015 magnetization -2.7664287
augmentation part 200.1865019 magnetization -1.7380388
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.501326 electrons x Angstroem
Tr[quadrupol] -14399.766058
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007353 eV
added-field ion interaction 1.603751 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57616E+00 rms(broyden)= 0.57616E+00
rms(prec ) = 0.58598E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9874
9.9494 5.3666 2.4133 2.4133 2.3144 1.8855 1.0396 1.0396 0.8924 0.8924
0.9912 0.9912 0.9249 0.7048 0.7048 0.5716 0.5716 0.6192 0.6192 0.5496
0.4976 0.4976 0.0250 0.4761 0.0843 0.3586 0.3405 0.3405 0.3351 0.1645
0.1703 0.1897 0.1950 0.3041 0.2811 0.2674 0.2607 0.2607 0.2517 0.2380
0.2380 0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.24858064
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399724.39153890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.41883207
PAW double counting = 62017.50190043 -60395.46346967
entropy T*S EENTRO = 0.01546921
eigenvalues EBANDS = -2696.90439798
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.88399999 eV
energy without entropy = -416.89946919 energy(sigma->0) = -416.88915639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16852
total energy-change (2. order) :-0.1398877E+00 (-0.6386448E-03)
number of electron 674.0000015 magnetization -2.3355749
augmentation part 200.1851254 magnetization -1.3495726
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.486072 electrons x Angstroem
Tr[quadrupol] -14399.579963
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006912 eV
added-field ion interaction 1.554954 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54024E+00 rms(broyden)= 0.54024E+00
rms(prec ) = 0.54982E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
11.1940 5.8819 2.4299 2.4299 2.1857 2.0870 0.9695 0.9695 1.0768 1.0768
1.0710 0.9767 0.9767 0.7176 0.7176 0.7086 0.7086 0.5665 0.5665 0.0222
0.5122 0.5122 0.5407 0.4998 0.0893 0.3827 0.3514 0.3514 0.1642 0.3405
0.1706 0.1900 0.1951 0.3020 0.2846 0.2846 0.2636 0.2636 0.2621 0.2405
0.2405 0.2449 0.2522
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.20022410
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399722.52054439
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.29458410
PAW double counting = 62037.51208021 -60415.59176288
entropy T*S EENTRO = 0.01503889
eigenvalues EBANDS = -2698.62413197
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02388772 eV
energy without entropy = -417.03892661 energy(sigma->0) = -417.02890069
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17707
total energy-change (2. order) :-0.8754468E-01 (-0.1117166E-02)
number of electron 674.0000015 magnetization -2.1870153
augmentation part 200.1801498 magnetization -1.2965896
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.454659 electrons x Angstroem
Tr[quadrupol] -14399.683920
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006047 eV
added-field ion interaction 1.454463 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48608E+00 rms(broyden)= 0.48608E+00
rms(prec ) = 0.49470E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0230
11.2431 5.9369 2.4107 2.4107 2.1409 2.1409 1.0727 1.0727 1.0805 1.0805
1.1183 0.9496 0.9496 0.7265 0.7265 0.7638 0.7638 0.5553 0.5553 0.0206
0.5317 0.5317 0.5357 0.4609 0.0904 0.4206 0.3626 0.3626 0.1642 0.1705
0.3392 0.1908 0.1954 0.2936 0.2936 0.2956 0.2710 0.2710 0.2780 0.2647
0.2400 0.2400 0.2383 0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.10059784
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399728.01425195
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24529010
PAW double counting = 62066.26783706 -60444.51215159
entropy T*S EENTRO = 0.01329025
eigenvalues EBANDS = -2692.90266833
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.11143240 eV
energy without entropy = -417.12472265 energy(sigma->0) = -417.11586248
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15091
total energy-change (2. order) :-0.2380972E-01 (-0.2081375E-03)
number of electron 674.0000015 magnetization -2.0471680
augmentation part 200.1801698 magnetization -1.1887487
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.439500 electrons x Angstroem
Tr[quadrupol] -14399.799861
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005651 eV
added-field ion interaction 1.405968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46209E+00 rms(broyden)= 0.46209E+00
rms(prec ) = 0.47016E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8365
4.5613 3.2125 2.0587 2.0587 2.5264 1.6380 1.6380 1.7723 0.8625 0.8625
0.9303 0.9303 0.7186 0.7186 0.7317 0.6694 0.6694 0.5091 0.5091 0.0175
0.5058 0.5058 0.0834 0.3877 0.3877 0.3581 0.3581 0.1642 0.1720 0.3329
0.3329 0.1929 0.2840 0.2840 0.2611 0.2611 0.2389 0.2389 0.2609 0.2530
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.05249952
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399731.64674029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24055217
PAW double counting = 62077.72054422 -60456.03716933
entropy T*S EENTRO = 0.01232226
eigenvalues EBANDS = -2689.16787487
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.13524212 eV
energy without entropy = -417.14756437 energy(sigma->0) = -417.13934953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14429
total energy-change (2. order) :-0.6210129E-02 (-0.1362225E-03)
number of electron 674.0000015 magnetization -2.1223855
augmentation part 200.1817168 magnetization -1.2910112
DIPCOR: dipole corrections for dipol
direction 3 min pos 246,
dipolmoment 0.000000 0.000000 0.425437 electrons x Angstroem
Tr[quadrupol] -14400.018971
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005295 eV
added-field ion interaction 3.899658 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44467E+00 rms(broyden)= 0.44467E+00
rms(prec ) = 0.45221E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8543
4.3125 3.0918 3.0918 1.9156 1.9156 2.1600 2.1600 1.9809 0.9772 0.9772
0.8105 0.8105 0.8023 0.6933 0.6933 0.6708 0.5133 0.5133 0.6155 0.5285
0.5285 0.0248 0.4321 0.4321 0.0849 0.3671 0.3671 0.1642 0.1717 0.3393
0.3393 0.1928 0.2990 0.2320 0.2320 0.2800 0.2625 0.2625 0.2516 0.2620
0.2688
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.54654535
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399736.17055453
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.25508455
PAW double counting = 62085.06002979 -60463.42900037
entropy T*S EENTRO = 0.01148549
eigenvalues EBANDS = -2687.10566674
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14145224 eV
energy without entropy = -417.15293773 energy(sigma->0) = -417.14528074
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15700
total energy-change (2. order) :-0.4125630E-01 (-0.2925798E-03)
number of electron 674.0000015 magnetization -2.2618891
augmentation part 200.1831426 magnetization -1.4331280
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 0.399357 electrons x Angstroem
Tr[quadrupol] -14400.248763
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004666 eV
added-field ion interaction 4.852126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41646E+00 rms(broyden)= 0.41646E+00
rms(prec ) = 0.42364E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9261
5.3793 5.3793 4.1161 1.8013 1.8013 2.0333 1.5953 1.5953 0.9709 0.9709
0.8100 0.8100 0.9999 0.5870 0.5870 0.7412 0.7412 0.7236 0.5819 0.5150
0.5150 0.0211 0.4429 0.4429 0.0832 0.4383 0.3597 0.3597 0.1644 0.1716
0.3479 0.3180 0.1931 0.2048 0.2923 0.2766 0.2630 0.2630 0.2419 0.2419
0.2636 0.2516
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.49964193
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399740.59007933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23716714
PAW double counting = 62095.79471677 -60474.24624934
entropy T*S EENTRO = 0.01107049
eigenvalues EBANDS = -2683.57960041
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18270855 eV
energy without entropy = -417.19377903 energy(sigma->0) = -417.18639871
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14568
total energy-change (2. order) :-0.2546795E-01 (-0.1438090E-03)
number of electron 674.0000015 magnetization -2.0618922
augmentation part 200.1839917 magnetization -1.2298608
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.381604 electrons x Angstroem
Tr[quadrupol] -14400.262055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004260 eV
added-field ion interaction 0.082201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39557E+00 rms(broyden)= 0.39557E+00
rms(prec ) = 0.40237E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9583
5.8497 5.8497 4.2431 3.1401 2.0739 1.2091 1.3463 1.3463 1.2794 0.8711
0.8711 0.9742 0.9742 0.6457 0.6457 0.8085 0.8085 0.7104 0.5220 0.5220
0.0182 0.5343 0.5343 0.0828 0.4460 0.4460 0.1645 0.1711 0.3534 0.3534
0.3364 0.3364 0.1849 0.1928 0.3034 0.2367 0.2367 0.2821 0.2770 0.2564
0.2564 0.2632 0.2507
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.73012256
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399744.42322703
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23172893
PAW double counting = 62101.67238427 -60480.17004519
entropy T*S EENTRO = 0.01101729
eigenvalues EBANDS = -2674.95078155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20817650 eV
energy without entropy = -417.21919379 energy(sigma->0) = -417.21184893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15126
total energy-change (2. order) :-0.1783673E-01 (-0.2396781E-03)
number of electron 674.0000015 magnetization -2.0895179
augmentation part 200.1822902 magnetization -1.3070830
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.367691 electrons x Angstroem
Tr[quadrupol] -14400.213727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003955 eV
added-field ion interaction -2.114891 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37024E+00 rms(broyden)= 0.37024E+00
rms(prec ) = 0.37659E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9951
6.8419 6.8419 4.0932 2.2759 2.2759 2.0981 1.6942 1.1481 1.1481 0.9884
0.9884 0.8085 0.8085 0.6636 0.6636 0.8925 0.8086 0.7080 0.5234 0.5234
0.5817 0.5817 0.0221 0.4939 0.0802 0.3605 0.3605 0.3669 0.3669 0.3509
0.3509 0.1644 0.1702 0.1798 0.1926 0.3025 0.2350 0.2350 0.2870 0.2614
0.2614 0.2701 0.2626 0.2514
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.53333626
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399747.98143894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23870975
PAW double counting = 62114.53213594 -60493.09771908
entropy T*S EENTRO = 0.00980791
eigenvalues EBANDS = -2669.15146929
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22601323 eV
energy without entropy = -417.23582114 energy(sigma->0) = -417.22928253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14478
total energy-change (2. order) :-0.1596113E-01 (-0.1434040E-03)
number of electron 674.0000015 magnetization -2.0559233
augmentation part 200.1823534 magnetization -1.2877837
DIPCOR: dipole corrections for dipol
direction 3 min pos 240,
dipolmoment 0.000000 0.000000 0.353935 electrons x Angstroem
Tr[quadrupol] -14400.237725
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003665 eV
added-field ion interaction -3.091775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34677E+00 rms(broyden)= 0.34677E+00
rms(prec ) = 0.35280E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9718
8.1638 4.0328 4.0328 1.8781 1.8781 2.0414 1.6196 1.0683 0.8704 0.8704
0.8795 0.8184 0.8184 0.7131 0.7131 0.7085 0.7085 0.5523 0.5523 0.0192
0.5617 0.4962 0.4962 0.0843 0.3855 0.3467 0.3467 0.3611 0.1641 0.1792
0.1930 0.3028 0.2346 0.2346 0.2737 0.2737 0.2350 0.2617 0.2517 0.2517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.55674252
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399751.40183595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24386353
PAW double counting = 62122.53963618 -60501.15625685
entropy T*S EENTRO = 0.00939269
eigenvalues EBANDS = -2664.72414069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24197436 eV
energy without entropy = -417.25136705 energy(sigma->0) = -417.24510526
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14172
total energy-change (2. order) :-0.9457687E-02 (-0.1170389E-03)
number of electron 674.0000015 magnetization -1.8573363
augmentation part 200.1822202 magnetization -1.1121654
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 0.343636 electrons x Angstroem
Tr[quadrupol] -14400.230503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003455 eV
added-field ion interaction -4.027089 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32556E+00 rms(broyden)= 0.32556E+00
rms(prec ) = 0.33123E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9772
8.5991 4.2164 4.2164 1.7224 1.7224 1.9988 1.6040 0.9619 0.9619 1.0376
1.0376 0.9035 0.9035 0.6780 0.6780 0.7087 0.7087 0.6145 0.6145 0.0208
0.5519 0.4693 0.4693 0.0824 0.3864 0.3501 0.3501 0.3612 0.1641 0.1767
0.1932 0.3118 0.2529 0.2529 0.2352 0.2352 0.2732 0.2732 0.2617 0.2580
0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.62163878
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399753.75896659
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.24926578
PAW double counting = 62131.34602392 -60510.01933248
entropy T*S EENTRO = 0.00889765
eigenvalues EBANDS = -2661.38958332
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25143204 eV
energy without entropy = -417.26032970 energy(sigma->0) = -417.25439793
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14966
total energy-change (2. order) :-0.9722045E-02 (-0.2202649E-03)
number of electron 674.0000015 magnetization -1.6849099
augmentation part 200.1804167 magnetization -0.9963431
DIPCOR: dipole corrections for dipol
direction 3 min pos 241,
dipolmoment 0.000000 0.000000 0.329774 electrons x Angstroem
Tr[quadrupol] -14400.470840
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003181 eV
added-field ion interaction -1.896799 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29966E+00 rms(broyden)= 0.29966E+00
rms(prec ) = 0.30495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9846
8.8248 4.7538 3.8921 1.7537 1.7537 1.9894 1.4709 1.4709 0.9844 0.9844
1.0758 0.6824 0.6824 0.8466 0.8466 0.7467 0.6889 0.6889 0.6986 0.4824
0.4824 0.0229 0.5479 0.0780 0.3782 0.3782 0.3609 0.3560 0.3560 0.1643
0.1768 0.1918 0.1989 0.2333 0.2333 0.2850 0.2850 0.2804 0.2464 0.2653
0.2613 0.2534
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.75220171
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399757.12320978
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.26485200
PAW double counting = 62144.56383283 -60523.31228765
entropy T*S EENTRO = 0.00781554
eigenvalues EBANDS = -2660.10498296
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26115409 eV
energy without entropy = -417.26896963 energy(sigma->0) = -417.26375927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14789
total energy-change (2. order) :-0.3959689E-02 (-0.2175442E-03)
number of electron 674.0000015 magnetization -1.5743785
augmentation part 200.1796517 magnetization -0.9374693
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.317136 electrons x Angstroem
Tr[quadrupol] -14400.654899
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002942 eV
added-field ion interaction -0.877896 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27213E+00 rms(broyden)= 0.27213E+00
rms(prec ) = 0.27684E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9978
9.0793 5.2468 3.5598 1.9014 1.9014 1.7484 1.7484 1.6255 0.9954 0.9954
1.0855 0.7182 0.7182 0.8520 0.8520 0.8149 0.6836 0.6836 0.6886 0.5383
0.5383 0.0168 0.5453 0.0791 0.3712 0.3712 0.3991 0.3649 0.3513 0.3513
0.1646 0.1753 0.1861 0.1941 0.3130 0.2419 0.2419 0.2376 0.2733 0.2733
0.2652 0.2601 0.2529
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.77134378
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399761.21810714
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.28725456
PAW double counting = 62158.20582818 -60537.03963712
entropy T*S EENTRO = 0.00676519
eigenvalues EBANDS = -2656.96918544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26511378 eV
energy without entropy = -417.27187897 energy(sigma->0) = -417.26736884
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13541
total energy-change (2. order) :-0.9940045E-03 (-0.8316033E-04)
number of electron 674.0000015 magnetization -1.4792202
augmentation part 200.1791922 magnetization -0.8763324
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.310244 electrons x Angstroem
Tr[quadrupol] -14400.715151
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002816 eV
added-field ion interaction -0.858817 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25586E+00 rms(broyden)= 0.25586E+00
rms(prec ) = 0.26029E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9980
9.2410 5.5721 3.3602 1.8750 1.8750 1.9526 1.9526 1.2440 1.2440 0.9784
0.9784 1.0142 0.8696 0.8696 0.7110 0.7110 0.6955 0.6955 0.6736 0.5617
0.5617 0.5490 0.4093 0.4093 0.0342 0.0781 0.3936 0.3519 0.3519 0.3574
0.1645 0.1781 0.1753 0.1933 0.3132 0.2215 0.2811 0.2811 0.2393 0.2393
0.2697 0.2697 0.2597 0.2528
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.79054886
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399763.64320535
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.30285171
PAW double counting = 62166.63557755 -60545.52342429
entropy T*S EENTRO = 0.00615219
eigenvalues EBANDS = -2654.52523265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26610778 eV
energy without entropy = -417.27225997 energy(sigma->0) = -417.26815851
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14349
total energy-change (2. order) :-0.3293896E-03 (-0.1326875E-03)
number of electron 674.0000015 magnetization 0.1907693
augmentation part 200.1785031 magnetization 0.7561239
DIPCOR: dipole corrections for dipol
direction 3 min pos 242,
dipolmoment 0.000000 0.000000 0.298671 electrons x Angstroem
Tr[quadrupol] -14400.842674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002610 eV
added-field ion interaction -0.826782 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23345E+00 rms(broyden)= 0.23345E+00
rms(prec ) = 0.23748E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8497
6.2013 3.1342 3.1342 1.8645 1.8645 0.9432 0.9432 1.2073 1.2073 0.9844
0.9844 1.0643 0.9644 0.4612 0.4612 0.5659 0.5659 0.6515 0.6515 0.5902
0.5902 0.4404 0.0925 0.3829 0.3435 0.3435 0.3150 0.1649 0.1762 0.1806
0.1960 0.2867 0.2867 0.2761 0.2296 0.2296 0.2618 0.2488 0.2488 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.82278989
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399767.71700795
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.32604035
PAW double counting = 62176.96779078 -60555.92539318
entropy T*S EENTRO = 0.00551891
eigenvalues EBANDS = -2650.43680018
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26643717 eV
energy without entropy = -417.27195608 energy(sigma->0) = -417.26827681
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 76) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17918
total energy-change (2. order) : 0.7626802E-01 (-0.1474830E-01)
number of electron 674.0000015 magnetization 0.2780841
augmentation part 200.1698100 magnetization 0.2544812
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.182845 electrons x Angstroem
Tr[quadrupol] -14401.982135
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000978 eV
added-field ion interaction 4.403694 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33369E-01 rms(broyden)= 0.33330E-01
rms(prec ) = 0.34341E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8421
6.3055 3.2455 3.2455 1.8844 1.8844 1.2801 1.2801 0.9113 0.9113 0.9957
0.9957 1.0566 0.7807 0.7516 0.4580 0.4580 0.6233 0.6233 0.6070 0.5750
0.5750 0.0759 0.0759 0.4201 0.3965 0.3672 0.3504 0.3321 0.1630 0.1769
0.1769 0.1965 0.2917 0.2917 0.2776 0.2675 0.2351 0.2351 0.2484 0.2484
0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.05489795
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399801.84402790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.65768276
PAW double counting = 62292.42114064 -60672.07481533
entropy T*S EENTRO = 0.00207390
eigenvalues EBANDS = -2621.09774538
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.19016915 eV
energy without entropy = -417.19224305 energy(sigma->0) = -417.19086045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 77) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14080
total energy-change (2. order) :-0.1397721E-01 (-0.8736956E-04)
number of electron 674.0000015 magnetization 0.2528931
augmentation part 200.1685050 magnetization 0.2051673
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.181495 electrons x Angstroem
Tr[quadrupol] -14402.134875
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000964 eV
added-field ion interaction 6.537210 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31699E-01 rms(broyden)= 0.31696E-01
rms(prec ) = 0.32596E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8693
8.0333 3.0219 3.0219 1.8559 1.8559 1.2639 1.2639 1.0644 1.0644 0.8727
0.8727 1.0962 0.7796 0.7796 0.4549 0.4549 0.7049 0.7049 0.6142 0.5376
0.5376 0.0634 0.4494 0.4024 0.3107 0.3107 0.3681 0.3467 0.3467 0.1654
0.1783 0.1847 0.1968 0.2135 0.3006 0.2661 0.2661 0.2775 0.2729 0.2386
0.2472 0.2511
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1360.18842778
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399802.89498990
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.64790621
PAW double counting = 62293.10991486 -60672.76694722
entropy T*S EENTRO = 0.00212936
eigenvalues EBANDS = -2622.18121167
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.20414636 eV
energy without entropy = -417.20627572 energy(sigma->0) = -417.20485615
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 78) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11158
total energy-change (2. order) :-0.2064779E-01 (-0.1817272E-04)
number of electron 674.0000015 magnetization 0.2498787
augmentation part 200.1690994 magnetization 0.2024493
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.180361 electrons x Angstroem
Tr[quadrupol] -14402.309329
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000952 eV
added-field ion interaction 7.572639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24221E-01 rms(broyden)= 0.24221E-01
rms(prec ) = 0.24600E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8918
8.7873 3.0554 3.0554 1.8564 1.8564 0.9104 0.9104 1.2307 1.2307 1.0278
1.0278 1.1505 0.7006 0.7006 0.7305 0.7305 0.7472 0.7472 0.6782 0.5644
0.5644 0.4405 0.4405 0.0773 0.4022 0.3644 0.3644 0.3671 0.1658 0.1811
0.1811 0.1781 0.1965 0.3288 0.3078 0.2934 0.2781 0.2711 0.2373 0.2552
0.2552 0.2475 0.2515
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.22386911
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399805.07969461
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.63196101
PAW double counting = 62291.03730036 -60670.69628153
entropy T*S EENTRO = 0.00213079
eigenvalues EBANDS = -2621.03470349
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.22479415 eV
energy without entropy = -417.22692494 energy(sigma->0) = -417.22550442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 79) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11273
total energy-change (2. order) :-0.2004642E-01 (-0.2030359E-04)
number of electron 674.0000015 magnetization 0.2737476
augmentation part 200.1692468 magnetization 0.2201990
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.184069 electrons x Angstroem
Tr[quadrupol] -14402.403390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000991 eV
added-field ion interaction 9.375865 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19151E-01 rms(broyden)= 0.19151E-01
rms(prec ) = 0.20140E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9108
9.3860 3.0527 3.0527 1.8646 1.8646 1.2231 1.2231 1.2828 1.2828 0.9676
0.9676 0.9523 0.9523 0.9691 0.9691 0.6841 0.6841 0.5086 0.5086 0.5736
0.5736 0.5183 0.5183 0.0794 0.4240 0.3672 0.3672 0.1647 0.1780 0.1910
0.1910 0.1971 0.3382 0.3382 0.3137 0.2527 0.2527 0.2835 0.2835 0.2421
0.2421 0.2514 0.2649 0.2716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.02705607
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399805.06681572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.61017587
PAW double counting = 62288.61214854 -60668.26645237
entropy T*S EENTRO = 0.00236183
eigenvalues EBANDS = -2622.85393899
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.24484057 eV
energy without entropy = -417.24720240 energy(sigma->0) = -417.24562784
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 80) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10443
total energy-change (2. order) :-0.1264469E-01 (-0.1101286E-04)
number of electron 674.0000015 magnetization 0.1776586
augmentation part 200.1701582 magnetization 0.1152605
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.190723 electrons x Angstroem
Tr[quadrupol] -14402.422339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001064 eV
added-field ion interaction 10.852921 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15475E-01 rms(broyden)= 0.15475E-01
rms(prec ) = 0.16580E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8594
6.7888 3.0159 2.2128 2.2128 1.4586 1.4586 1.3330 1.1921 1.1921 1.1806
0.9395 0.9395 0.9150 0.6860 0.6860 0.4408 0.4408 0.5769 0.5769 0.5727
0.5065 0.0925 0.4487 0.3402 0.3402 0.1649 0.1845 0.1845 0.1784 0.3545
0.3444 0.3271 0.2278 0.2768 0.2768 0.2740 0.2682 0.2682 0.2447 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.50403846
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399803.81715009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59373302
PAW double counting = 62287.29325463 -60666.94144629
entropy T*S EENTRO = 0.00238369
eigenvalues EBANDS = -2625.58292289
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25748526 eV
energy without entropy = -417.25986895 energy(sigma->0) = -417.25827982
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 81) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10882
total energy-change (2. order) :-0.8723982E-02 (-0.1246600E-04)
number of electron 674.0000015 magnetization 0.1026583
augmentation part 200.1714645 magnetization 0.0570799
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.192727 electrons x Angstroem
Tr[quadrupol] -14402.494931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001087 eV
added-field ion interaction 12.116965 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94762E-02 rms(broyden)= 0.94761E-02
rms(prec ) = 0.11107E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8759
7.3625 2.8971 2.8971 2.0455 1.5301 1.3506 1.3506 1.2171 1.2171 1.2672
0.9222 0.9222 0.9141 0.7113 0.7113 0.6045 0.6045 0.4470 0.4470 0.5942
0.5103 0.1038 0.4523 0.3446 0.3446 0.3530 0.3530 0.3555 0.1642 0.1857
0.1857 0.1795 0.2100 0.3096 0.2460 0.2797 0.2654 0.2654 0.2542 0.2673
0.2692
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.76806001
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399803.74573010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.58355864
PAW double counting = 62285.62447971 -60665.27369086
entropy T*S EENTRO = 0.00247153
eigenvalues EBANDS = -2626.91598239
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.26620924 eV
energy without entropy = -417.26868077 energy(sigma->0) = -417.26703308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 82) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9773
total energy-change (2. order) :-0.4492469E-02 (-0.7553227E-05)
number of electron 674.0000015 magnetization 0.0868742
augmentation part 200.1719368 magnetization 0.0572465
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.194311 electrons x Angstroem
Tr[quadrupol] -14402.551380
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001105 eV
added-field ion interaction 13.376101 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59211E-02 rms(broyden)= 0.59210E-02
rms(prec ) = 0.73576E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8783
7.6173 3.0224 3.0224 1.9979 1.4992 1.4033 1.4033 1.3413 1.1758 1.1758
0.9247 0.9247 0.9155 0.7015 0.7015 0.6458 0.6458 0.4411 0.4411 0.6007
0.5074 0.4825 0.1212 0.3504 0.3504 0.3546 0.3546 0.3661 0.3476 0.1643
0.1848 0.1848 0.1799 0.2046 0.3080 0.2379 0.2589 0.2589 0.2532 0.2812
0.2683 0.2666
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.02717840
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399803.53728818
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57821759
PAW double counting = 62285.07354427 -60664.72512709
entropy T*S EENTRO = 0.00245156
eigenvalues EBANDS = -2628.38030247
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27070171 eV
energy without entropy = -417.27315326 energy(sigma->0) = -417.27151889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 83) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7693
total energy-change (2. order) :-0.1782738E-02 (-0.2995859E-05)
number of electron 674.0000015 magnetization 0.0531445
augmentation part 200.1717317 magnetization 0.0279205
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.196606 electrons x Angstroem
Tr[quadrupol] -14402.557481
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001131 eV
added-field ion interaction 14.120624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.50165E-02 rms(broyden)= 0.50163E-02
rms(prec ) = 0.60806E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8858
7.8461 3.1384 3.1384 1.9685 1.4916 1.4916 1.4226 1.4226 1.1690 1.1690
0.9271 0.9271 0.9455 0.8613 0.7367 0.7367 0.4363 0.4363 0.5946 0.5729
0.5729 0.5165 0.1121 0.3571 0.3571 0.3945 0.3679 0.3679 0.3451 0.1643
0.1843 0.1843 0.1835 0.1893 0.2105 0.3088 0.2801 0.2594 0.2594 0.2521
0.2555 0.2677 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.77167535
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399803.00939743
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57539345
PAW double counting = 62285.39032500 -60665.04303530
entropy T*S EENTRO = 0.00245208
eigenvalues EBANDS = -2629.65052180
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27248444 eV
energy without entropy = -417.27493652 energy(sigma->0) = -417.27330180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 84) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7754
total energy-change (2. order) :-0.1989857E-02 (-0.3848608E-05)
number of electron 674.0000015 magnetization 0.0302237
augmentation part 200.1718568 magnetization 0.0134027
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.199717 electrons x Angstroem
Tr[quadrupol] -14402.533503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001167 eV
added-field ion interaction 14.344081 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45044E-02 rms(broyden)= 0.45043E-02
rms(prec ) = 0.57151E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8933
7.8279 3.1444 3.1444 1.8679 1.8679 1.5940 1.2811 1.2811 1.3959 1.3959
1.1290 0.9405 0.9405 0.9000 0.7274 0.7274 0.4367 0.4367 0.6037 0.5647
0.5647 0.5188 0.4869 0.0880 0.4440 0.3424 0.3424 0.3636 0.3636 0.3444
0.1643 0.1785 0.1785 0.1749 0.1807 0.2084 0.3090 0.2796 0.2511 0.2552
0.2621 0.2621 0.2678 0.2678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.99509647
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399802.36810256
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.57148895
PAW double counting = 62285.38658970 -60665.03866944
entropy T*S EENTRO = 0.00247491
eigenvalues EBANDS = -2630.51397653
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27447430 eV
energy without entropy = -417.27694921 energy(sigma->0) = -417.27529927
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 85) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7386
total energy-change (2. order) :-0.1207842E-02 (-0.2888628E-05)
number of electron 674.0000015 magnetization 0.0264025
augmentation part 200.1719622 magnetization 0.0165822
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.202534 electrons x Angstroem
Tr[quadrupol] -14402.494466
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001200 eV
added-field ion interaction 14.546409 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26144E-02 rms(broyden)= 0.26143E-02
rms(prec ) = 0.31457E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8569
7.0195 2.8324 1.9903 1.7658 1.7658 1.5179 1.2195 1.2195 1.0309 1.0309
0.9498 0.9498 0.9798 0.7919 0.7919 0.6846 0.6846 0.5776 0.5220 0.5220
0.1115 0.4247 0.4247 0.3828 0.3474 0.3474 0.3238 0.3238 0.1706 0.1770
0.1813 0.1894 0.1999 0.2198 0.2846 0.2523 0.2615 0.2615 0.2726 0.2726
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1368.19739103
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399801.45180988
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56802136
PAW double counting = 62285.67832343 -60665.32959036
entropy T*S EENTRO = 0.00245472
eigenvalues EBANDS = -2631.63109665
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27568214 eV
energy without entropy = -417.27813686 energy(sigma->0) = -417.27650038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 86) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7100
total energy-change (2. order) :-0.9045307E-03 (-0.2161833E-05)
number of electron 674.0000015 magnetization 0.0262539
augmentation part 200.1720218 magnetization 0.0186927
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.205273 electrons x Angstroem
Tr[quadrupol] -14402.427281
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001233 eV
added-field ion interaction 14.130656 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14930E-02 rms(broyden)= 0.14927E-02
rms(prec ) = 0.16074E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8713
7.5363 2.9470 1.9967 1.8059 1.8059 1.6355 1.2076 1.2076 1.0892 1.0892
0.9890 0.9890 0.9006 0.9006 0.7107 0.7107 0.6854 0.5198 0.5198 0.5408
0.5408 0.1084 0.4420 0.3867 0.3867 0.3476 0.3346 0.3346 0.1706 0.1773
0.1841 0.1841 0.2003 0.2233 0.3151 0.2837 0.2528 0.2609 0.2609 0.2697
0.2697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.78160572
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399800.60706316
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56479754
PAW double counting = 62285.86726040 -60665.51763898
entropy T*S EENTRO = 0.00245119
eigenvalues EBANDS = -2632.05862360
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27658667 eV
energy without entropy = -417.27903787 energy(sigma->0) = -417.27740374
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 87) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7067
total energy-change (2. order) :-0.9837818E-03 (-0.1582461E-05)
number of electron 674.0000015 magnetization 0.0184711
augmentation part 200.1720486 magnetization 0.0112801
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.206909 electrons x Angstroem
Tr[quadrupol] -14402.414108
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001252 eV
added-field ion interaction 14.243333 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12874E-02 rms(broyden)= 0.12872E-02
rms(prec ) = 0.13788E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8882
7.8117 2.9649 1.9639 1.9639 1.9974 1.6525 1.2706 1.2449 1.2449 1.0822
1.0822 1.0800 0.8988 0.8988 0.7257 0.7257 0.7021 0.6062 0.6062 0.5344
0.5078 0.1084 0.4146 0.4146 0.1705 0.1781 0.1781 0.1841 0.2008 0.3880
0.3736 0.3472 0.3472 0.2222 0.3095 0.3095 0.2834 0.2520 0.2601 0.2601
0.2694 0.2694
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.89426229
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399800.25831294
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56249901
PAW double counting = 62285.73590475 -60665.38568490
entropy T*S EENTRO = 0.00244810
eigenvalues EBANDS = -2632.51931098
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27757046 eV
energy without entropy = -417.28001856 energy(sigma->0) = -417.27838649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 88) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7023
total energy-change (2. order) :-0.8036990E-03 (-0.1622538E-05)
number of electron 674.0000015 magnetization 0.0039806
augmentation part 200.1721633 magnetization -0.0008958
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.208173 electrons x Angstroem
Tr[quadrupol] -14402.371740
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001268 eV
added-field ion interaction 13.709175 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86758E-03 rms(broyden)= 0.86726E-03
rms(prec ) = 0.97496E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9029
7.8879 2.8725 2.8725 1.9834 1.6304 1.6304 1.6540 1.2135 1.2135 1.0999
1.0999 1.0896 0.8958 0.8958 0.7813 0.7813 0.7204 0.7204 0.5668 0.5404
0.5404 0.1040 0.4673 0.1713 0.1713 0.1829 0.1829 0.1999 0.3993 0.3896
0.3896 0.3511 0.3511 0.2191 0.3398 0.3105 0.3105 0.2831 0.2518 0.2610
0.2610 0.2687 0.2687
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.36008947
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399799.93867335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.56040461
PAW double counting = 62285.52374362 -60665.17314987
entropy T*S EENTRO = 0.00244218
eigenvalues EBANDS = -2632.30385502
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27837416 eV
energy without entropy = -417.28081634 energy(sigma->0) = -417.27918822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 89) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6872
total energy-change (2. order) :-0.4219903E-03 (-0.1160612E-05)
number of electron 674.0000015 magnetization 0.0005693
augmentation part 200.1723313 magnetization -0.0003044
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.208948 electrons x Angstroem
Tr[quadrupol] -14402.298124
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001277 eV
added-field ion interaction 12.513429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43414E-03 rms(broyden)= 0.43343E-03
rms(prec ) = 0.49095E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9159
7.8927 3.2229 3.2229 1.9901 1.7003 1.7003 1.4799 1.2276 1.2276 1.0857
1.0857 1.0713 1.0713 0.9120 0.9120 0.7373 0.7373 0.7377 0.5984 0.5984
0.5318 0.5318 0.1038 0.4060 0.4060 0.3898 0.3662 0.3527 0.3527 0.1707
0.1735 0.1804 0.1851 0.1999 0.2200 0.3152 0.3152 0.2986 0.2520 0.2588
0.2588 0.2825 0.2681 0.2681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.16433322
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399799.64038114
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55898057
PAW double counting = 62285.41840041 -60665.06765145
entropy T*S EENTRO = 0.00242653
eigenvalues EBANDS = -2631.40552849
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27879615 eV
energy without entropy = -417.28122267 energy(sigma->0) = -417.27960499
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 90) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4704
total energy-change (2. order) :-0.1248143E-03 (-0.4583475E-06)
number of electron 674.0000015 magnetization 0.0031400
augmentation part 200.1723786 magnetization 0.0032462
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.209351 electrons x Angstroem
Tr[quadrupol] -14402.226361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001282 eV
added-field ion interaction 11.288301 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33467E-03 rms(broyden)= 0.33390E-03
rms(prec ) = 0.39991E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9196
7.6502 3.2550 2.3843 1.8495 1.7575 1.7575 1.2971 1.2971 1.2247 1.1063
1.0536 0.9658 0.7455 0.7455 0.7674 0.7674 0.6796 0.6796 0.5706 0.5706
0.5107 0.1018 0.4056 0.4056 0.1710 0.1814 0.1814 0.1865 0.3637 0.3637
0.3494 0.2123 0.3164 0.3059 0.2476 0.2866 0.2794 0.2562 0.2696 0.2647
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.93920083
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399799.41906005
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55829422
PAW double counting = 62285.38930644 -60665.03813707
entropy T*S EENTRO = 0.00242883
eigenvalues EBANDS = -2630.40157837
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27892096 eV
energy without entropy = -417.28134979 energy(sigma->0) = -417.27973057
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 91) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3694
total energy-change (2. order) :-0.3617540E-04 (-0.1282662E-06)
number of electron 674.0000015 magnetization 0.0009128
augmentation part 200.1723678 magnetization 0.0001817
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.209605 electrons x Angstroem
Tr[quadrupol] -14402.193167
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001285 eV
added-field ion interaction 10.676600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37569E-03 rms(broyden)= 0.37502E-03
rms(prec ) = 0.46071E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9226
7.7154 3.5969 2.5397 1.8283 1.6911 1.6911 1.4078 1.4078 1.2128 1.1542
1.0488 0.9706 0.7503 0.7503 0.7813 0.7813 0.6762 0.6762 0.5745 0.5745
0.0826 0.5248 0.4332 0.1711 0.1809 0.1809 0.1864 0.3890 0.3890 0.3530
0.3530 0.2117 0.3411 0.3070 0.3070 0.2841 0.2782 0.2477 0.2488 0.2674
0.2606
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.32749675
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399799.36488825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55816945
PAW double counting = 62285.38306962 -60665.03167403
entropy T*S EENTRO = 0.00243583
eigenvalues EBANDS = -2629.84419072
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27895714 eV
energy without entropy = -417.28139296 energy(sigma->0) = -417.27976908
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 92) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4212
total energy-change (2. order) :-0.2793482E-04 (-0.1468356E-06)
number of electron 674.0000015 magnetization 0.0007713
augmentation part 200.1723580 magnetization 0.0006823
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.209029 electrons x Angstroem
Tr[quadrupol] -14401.809782
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001278 eV
added-field ion interaction 3.163329 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51994E-03 rms(broyden)= 0.51943E-03
rms(prec ) = 0.75299E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9349
7.8004 3.5457 2.9932 1.8237 1.7235 1.7235 1.6766 1.3686 1.2120 1.1330
1.1330 0.9792 0.9792 0.7347 0.7347 0.7741 0.0641 0.6792 0.6598 0.5838
0.5838 0.5962 0.4594 0.1709 0.1815 0.1815 0.1838 0.3948 0.3948 0.2109
0.3587 0.3587 0.3492 0.3348 0.2369 0.3050 0.3050 0.2485 0.2873 0.2601
0.2756 0.2670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.81423276
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399799.26957434
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55790497
PAW double counting = 62285.40210687 -60665.05066856
entropy T*S EENTRO = 0.00243245
eigenvalues EBANDS = -2622.42604343
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27898507 eV
energy without entropy = -417.28141752 energy(sigma->0) = -417.27979589
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 93) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3439
total energy-change (2. order) :-0.7594397E-05 (-0.6486833E-07)
number of electron 674.0000015 magnetization 0.0007713
augmentation part 200.1723580 magnetization 0.0006823
DIPCOR: dipole corrections for dipol
direction 3 min pos 243,
dipolmoment 0.000000 0.000000 0.209007 electrons x Angstroem
Tr[quadrupol] -14401.650758
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001278 eV
added-field ion interaction 0.045022 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.69592586
Ewald energy TEWEN = 349969.73999090
-Hartree energ DENC = -399799.25218009
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55790326
PAW double counting = 62285.43774097 -60665.08630904
entropy T*S EENTRO = 0.00243206
eigenvalues EBANDS = -2619.32512989
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.27899266 eV
energy without entropy = -417.28142472 energy(sigma->0) = -417.27980335
--------------------------------------------------------------------------------------------------------
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 -73.9949 2 -73.9936 3 -73.9958 4 -73.9915 5 -73.9899
6 -73.9740 7 -73.9919 8 -73.9896 9 -73.9752 10 -73.9902
11 -73.9922 12 -73.9912 13 -73.9747 14 -73.9893 15 -73.9896
16 -73.9740 17 -74.4993 18 -74.4919 19 -74.4998 20 -74.4835
21 -74.4976 22 -74.4844 23 -74.4933 24 -74.4633 25 -74.4983
26 -74.5010 27 -74.4854 28 -74.4702 29 -74.5132 30 -74.5079
31 -74.4660 32 -74.5088 33 -74.4664 34 -74.4579 35 -74.4793
36 -74.4697 37 -74.4671 38 -74.4726 39 -74.4732 40 -74.4670
41 -74.4674 42 -74.4766 43 -74.4738 44 -74.4726 45 -74.4710
46 -74.4766 47 -74.4730 48 -74.4647 49 -74.0114 50 -73.9427
51 -74.2806 52 -73.9504 53 -73.9452 54 -73.9651 55 -73.9396
56 -73.9803 57 -73.9440 58 -73.9452 59 -73.9608 60 -73.9746
61 -73.9742 62 -73.9585 63 -73.9813 64 -73.9737 65 -41.4777
66 -41.2537 67 -40.0269 68 -40.7884 69 -78.1299 70 -77.3148
71 -75.7702 72 -76.0291 73 -94.1663
E-fermi : -0.3043 XC(G=0): -5.1638 alpha+bet : -5.3837
Fermi energy: -0.3043249064
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.1887 1.00000
2 -22.5476 1.00000
3 -21.6504 1.00000
4 -20.4905 1.00000
5 -10.3598 1.00000
6 -10.1239 1.00000
7 -9.9296 1.00000
8 -9.6658 1.00000
9 -8.5775 1.00000
10 -8.1002 1.00000
11 -8.0948 1.00000
12 -8.0935 1.00000
13 -8.0900 1.00000
14 -8.0835 1.00000
15 -8.0825 1.00000
16 -7.7622 1.00000
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20 -7.1596 1.00000
21 -7.1555 1.00000
22 -7.1014 1.00000
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24 -7.0137 1.00000
25 -7.0130 1.00000
26 -7.0076 1.00000
27 -7.0052 1.00000
28 -7.0035 1.00000
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30 -7.0003 1.00000
31 -6.8405 1.00000
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35 -6.2672 1.00000
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224 -2.5461 1.00000
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231 -2.5124 1.00000
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233 -2.4361 1.00000
234 -2.4267 1.00000
235 -2.4014 1.00000
236 -2.3594 1.00000
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240 -2.3450 1.00000
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244 -2.2446 1.00000
245 -2.2401 1.00000
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255 -1.8899 1.00000
256 -1.8841 1.00000
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258 -1.8613 1.00000
259 -1.8572 1.00000
260 -1.8555 1.00000
261 -1.8542 1.00000
262 -1.8250 1.00000
263 -1.8236 1.00000
264 -1.8214 1.00000
265 -1.8191 1.00000
266 -1.8178 1.00000
267 -1.8126 1.00000
268 -1.6925 1.00000
269 -1.6770 1.00000
270 -1.6682 1.00000
271 -1.6673 1.00000
272 -1.6532 1.00000
273 -1.6367 1.00000
274 -1.6347 1.00000
275 -1.5924 1.00000
276 -1.5813 1.00000
277 -1.5764 1.00000
278 -1.5727 1.00000
279 -1.5536 1.00000
280 -1.5341 1.00000
281 -1.5309 1.00000
282 -1.5228 1.00000
283 -1.5192 1.00000
284 -1.5172 1.00000
285 -1.5148 1.00000
286 -1.5097 1.00000
287 -1.4355 1.00000
288 -1.3858 1.00000
289 -1.3855 1.00000
290 -1.3722 1.00000
291 -1.3698 1.00000
292 -1.3659 1.00000
293 -1.3638 1.00000
294 -1.3366 1.00000
295 -1.2690 1.00000
296 -1.2647 1.00000
297 -1.2525 1.00000
298 -1.0773 1.00000
299 -1.0720 1.00000
300 -1.0461 1.00000
301 -0.8758 1.00000
302 -0.8669 1.00000
303 -0.8457 1.00000
304 -0.8397 1.00000
305 -0.8370 1.00000
306 -0.8335 1.00000
307 -0.7913 1.00000
308 -0.7890 1.00000
309 -0.7572 1.00000
310 -0.6516 1.00000
311 -0.6450 1.00000
312 -0.6414 1.00000
313 -0.6359 1.00000
314 -0.6331 1.00000
315 -0.5684 1.00000
316 -0.5400 1.00000
317 -0.5307 1.00000
318 -0.4676 1.00002
319 -0.4432 1.00031
320 -0.4411 1.00038
321 -0.4336 1.00079
322 -0.3366 0.93932
323 -0.3266 0.83812
324 -0.2820 0.16028
325 -0.2790 0.12683
326 -0.2650 0.01344
327 -0.2635 0.00600
328 -0.2620 -0.00083
329 -0.2597 -0.01005
330 -0.2595 -0.01094
331 -0.2561 -0.02102
332 -0.2535 -0.02669
333 -0.2529 -0.02788
334 -0.2515 -0.02997
335 -0.2331 -0.03084
336 -0.2159 -0.01565
337 -0.2130 -0.01344
338 -0.2104 -0.01162
339 -0.0632 -0.00000
340 -0.0595 -0.00000
341 -0.0468 -0.00000
342 -0.0390 -0.00000
343 -0.0368 -0.00000
344 -0.0336 -0.00000
345 -0.0300 -0.00000
346 -0.0298 -0.00000
347 -0.0117 -0.00000
348 -0.0102 -0.00000
349 -0.0061 -0.00000
350 -0.0023 -0.00000
351 0.0001 -0.00000
352 0.0028 -0.00000
353 0.1355 -0.00000
354 0.2580 -0.00000
355 0.2605 -0.00000
356 0.2650 -0.00000
357 0.2858 -0.00000
358 0.2875 -0.00000
359 0.2976 -0.00000
360 0.3991 -0.00000
361 0.6332 -0.00000
362 0.6375 -0.00000
363 0.6903 -0.00000
364 1.7476 0.00000
365 1.7488 0.00000
366 1.7506 0.00000
367 1.7529 0.00000
368 1.7541 0.00000
369 1.7548 0.00000
370 1.9671 0.00000
371 2.0339 0.00000
372 2.0628 0.00000
373 2.0714 0.00000
374 2.0852 0.00000
375 2.0886 0.00000
376 2.0973 0.00000
377 2.1027 0.00000
378 2.2215 0.00000
379 2.2676 0.00000
380 2.2710 0.00000
381 2.2801 0.00000
382 2.2870 0.00000
383 2.2928 0.00000
384 2.3206 0.00000
385 2.4163 0.00000
386 2.4203 0.00000
387 2.4519 0.00000
388 2.4889 0.00000
389 2.7660 0.00000
390 2.7725 0.00000
391 2.7783 0.00000
392 3.3730 0.00000
393 3.3975 0.00000
394 3.4020 0.00000
395 3.4095 0.00000
396 3.4249 0.00000
397 3.5103 0.00000
398 4.1092 0.00000
399 4.2006 0.00000
400 4.2800 0.00000
401 4.3804 0.00000
402 4.4056 0.00000
403 4.4734 0.00000
404 4.6833 0.00000
405 5.1320 0.00000
406 5.2159 0.00000
407 5.2244 0.00000
408 5.2424 0.00000
409 5.2734 0.00000
410 5.2822 0.00000
411 5.3028 0.00000
412 5.3690 0.00000
413 5.4832 0.00000
414 5.6395 0.00000
415 5.6589 0.00000
416 5.7129 0.00000
417 5.7584 0.00000
418 5.7887 0.00000
419 5.8075 0.00000
420 5.9110 0.00000
421 5.9560 0.00000
422 6.0454 0.00000
423 6.1042 0.00000
424 6.2245 0.00000
425 6.2674 0.00000
426 6.3150 0.00000
427 6.3382 0.00000
428 6.3880 0.00000
429 6.4211 0.00000
430 6.5713 0.00000
431 6.7073 0.00000
432 6.7841 0.00000
433 6.8055 0.00000
434 6.8466 0.00000
435 6.8925 0.00000
436 6.9414 0.00000
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439 7.0685 0.00000
440 7.0741 0.00000
441 7.0813 0.00000
442 7.1529 0.00000
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444 7.2635 0.00000
445 7.3612 0.00000
446 7.3807 0.00000
447 7.4573 0.00000
448 7.5409 0.00000
k-point 2 : 0.3333 -0.0000 0.0000
band No. band energies occupation
1 -23.1886 1.00000
2 -22.5475 1.00000
3 -21.6502 1.00000
4 -20.4904 1.00000
5 -10.3595 1.00000
6 -10.1237 1.00000
7 -9.6884 1.00000
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soft charge-density along one line, spin component 1
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total charge-density along one line
soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.67174
E6 (eV) : -19.9041
E8 (eV) : -17.7677
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 385558.09993384783.92658************ -208.90677 349.27498 158.20705
Hartree395697.61151395098.21376************ -78.45946 228.69676 188.08149
E(xc) -2991.70512 -2992.45859 -3011.07744 -0.51846 0.44524 -0.18300
Local ************************799193.24428 258.81897 -569.81090 -357.30932
n-local 311.72072 310.80001 249.01422 -0.61373 0.81675 -0.98995
augment 3336.22752 3337.46639 3449.09840 1.35653 -0.90520 0.65854
Kinetic 9858.52134 9865.35611 10170.72392 28.04422 -7.94147 12.13589
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.64159 -39.57709 -26.56883 -0.00047 -0.01916 -0.03436
-------------------------------------------------------------------------------------
Total -62.77430 -62.30872 8.63790 -0.27917 0.55700 0.56634
in kB -32.52066 -32.27947 4.47493 -0.14462 0.28856 0.29340
external pressure = -20.11 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
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543449990 9.601537040 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410020 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086899987 29.052410020 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.199E+01 0.135E+02 -.775E+03 0.203E+01 -.135E+02 0.775E+03 -.470E-01 -.292E-01 0.523E+00 0.119E-02 -.112E-03 -.119E-01
-.631E+00 -.730E-01 -.788E+03 0.645E+00 0.716E-01 0.788E+03 -.974E-02 0.738E-02 0.455E+00 0.152E-02 0.820E-03 -.123E-01
0.407E+01 0.107E+02 -.777E+03 -.407E+01 -.107E+02 0.777E+03 -.318E-02 -.255E-02 0.430E+00 0.178E-02 0.400E-03 -.129E-01
0.472E+01 -.453E+01 -.781E+03 -.467E+01 0.452E+01 0.781E+03 -.450E-01 0.940E-02 0.522E+00 0.798E-04 0.125E-02 -.123E-01
-.106E+02 -.696E+01 -.779E+03 0.106E+02 0.695E+01 0.778E+03 0.993E-02 -.400E-02 0.443E+00 0.128E-03 -.852E-03 -.130E-01
-.125E+02 0.826E+01 -.756E+03 0.125E+02 -.833E+01 0.756E+03 0.416E-02 0.638E-01 0.531E+00 -.130E-03 -.142E-02 -.125E-01
-.611E+01 -.118E+02 -.751E+03 0.609E+01 0.118E+02 0.750E+03 0.180E-01 -.973E-02 0.403E+00 -.479E-03 -.992E-03 -.124E-01
-.352E+01 0.361E+01 -.778E+03 0.356E+01 -.365E+01 0.777E+03 -.341E-01 0.305E-01 0.524E+00 -.122E-02 -.291E-03 -.140E-01
-.516E+01 -.804E+01 -.784E+03 0.516E+01 0.802E+01 0.783E+03 -.850E-02 0.230E-01 0.446E+00 0.279E-03 -.335E-03 -.129E-01
0.179E+01 0.127E+01 -.783E+03 -.182E+01 -.123E+01 0.782E+03 0.352E-01 -.348E-01 0.515E+00 -.111E-02 0.375E-03 -.139E-01
0.103E+01 -.127E+02 -.774E+03 -.109E+01 0.127E+02 0.773E+03 0.624E-01 -.130E-01 0.539E+00 -.189E-02 -.835E-05 -.128E-01
-.395E+01 0.399E+01 -.791E+03 0.394E+01 -.399E+01 0.791E+03 0.138E-01 0.985E-02 0.371E+00 -.187E-02 -.881E-04 -.130E-01
-.380E+02 0.204E+02 -.243E+04 0.385E+02 -.205E+02 0.243E+04 -.508E+00 0.633E-01 0.777E+00 -.592E-03 -.103E-02 -.430E-02
0.443E+01 0.775E+02 -.256E+04 -.424E+01 -.778E+02 0.256E+04 -.205E+00 0.359E+00 0.975E+00 0.181E-02 0.294E-03 -.487E-02
0.582E+02 0.191E+02 -.244E+04 -.583E+02 -.192E+02 0.244E+04 0.112E+00 0.109E+00 0.197E+01 0.151E-02 0.593E-03 -.372E-02
-.313E+02 0.520E+02 -.260E+04 0.313E+02 -.521E+02 0.260E+04 -.136E-02 0.206E-01 0.695E+00 -.121E-02 -.684E-03 -.547E-02
0.104E+02 -.811E+02 -.253E+04 -.102E+02 0.815E+02 0.253E+04 -.191E+00 -.411E+00 0.808E+00 -.964E-03 -.798E-03 -.422E-02
0.486E+01 -.211E+02 -.263E+04 -.487E+01 0.211E+02 0.263E+04 0.162E-01 0.136E-01 0.925E+00 -.172E-02 -.963E-04 -.531E-02
0.421E+02 -.471E+02 -.259E+04 -.423E+02 0.474E+02 0.259E+04 0.144E+00 -.252E+00 0.732E+00 0.810E-03 0.107E-02 -.491E-02
0.149E+01 0.117E+02 -.263E+04 -.149E+01 -.117E+02 0.263E+04 -.711E-02 0.233E-01 0.941E+00 0.104E-02 0.106E-02 -.547E-02
0.319E+02 0.404E+02 -.260E+04 -.321E+02 -.408E+02 0.260E+04 0.205E+00 0.379E+00 0.120E+01 0.135E-02 0.436E-03 -.449E-02
0.355E+02 0.670E+01 -.260E+04 -.359E+02 -.668E+01 0.259E+04 0.394E+00 -.189E-01 0.106E+01 0.397E-03 0.795E-03 -.467E-02
-.612E+01 0.164E+02 -.263E+04 0.611E+01 -.164E+02 0.263E+04 0.334E-02 -.528E-02 0.973E+00 -.197E-02 -.377E-03 -.520E-02
-.519E+02 0.990E+01 -.258E+04 0.520E+02 -.989E+01 0.258E+04 -.597E-01 -.746E-02 0.826E+00 -.134E-02 -.603E-03 -.481E-02
-.551E+01 0.261E+01 -.263E+04 0.550E+01 -.268E+01 0.263E+04 -.230E-02 0.685E-01 0.983E+00 0.160E-02 0.263E-03 -.452E-02
-.433E+02 -.551E+02 -.257E+04 0.433E+02 0.551E+02 0.257E+04 -.468E-02 0.248E-01 0.569E+00 -.422E-03 -.901E-03 -.410E-02
-.778E+00 -.311E+02 -.262E+04 0.807E+00 0.311E+02 0.262E+04 -.260E-01 0.286E-01 0.951E+00 -.933E-03 -.798E-03 -.434E-02
-.105E+02 -.205E+02 -.262E+04 0.105E+02 0.205E+02 0.262E+04 0.375E-01 -.862E-03 0.977E+00 0.558E-03 0.763E-03 -.466E-02
-.445E+02 0.916E+02 -.269E+03 0.483E+02 -.989E+02 0.267E+03 -.367E+01 0.717E+01 0.175E+01 -.487E-04 0.154E-03 0.339E-03
-.451E+02 -.648E+02 -.245E+03 0.490E+02 0.707E+02 0.240E+03 -.357E+01 -.558E+01 0.466E+01 -.529E-04 -.823E-04 0.433E-03
-.356E+02 0.771E+00 -.314E+03 0.421E+02 -.376E+00 0.316E+03 -.683E+01 -.395E+00 -.192E+01 0.222E-03 0.526E-04 0.309E-03
0.559E+02 -.769E+02 -.326E+03 -.598E+02 0.840E+02 0.328E+03 0.383E+01 -.713E+01 -.169E+01 0.151E-03 0.661E-04 0.215E-03
0.834E+01 0.314E+02 -.167E+04 -.372E+02 -.248E+02 0.169E+04 0.283E+02 -.667E+01 -.264E+02 0.104E-03 0.140E-03 0.255E-02
0.139E+03 0.637E+02 -.186E+04 -.155E+03 -.101E+03 0.186E+04 0.165E+02 0.373E+02 0.562E+01 0.116E-02 0.416E-03 0.153E-02
-.328E+03 0.376E+02 -.145E+04 0.378E+03 -.418E+02 0.144E+04 -.491E+02 0.480E+01 0.615E+01 -.154E-02 0.359E-03 0.103E-02
0.139E+03 -.239E+03 -.143E+04 -.163E+03 0.279E+03 0.146E+04 0.233E+02 -.391E+02 -.219E+02 0.657E-03 -.110E-02 0.724E-03
0.950E+02 0.154E+03 -.145E+04 -.101E+03 -.164E+03 0.146E+04 0.548E+01 0.787E+01 -.214E+01 0.635E-04 0.200E-03 0.941E-03
-----------------------------------------------------------------------------------------------
-.141E+02 0.169E+01 0.369E+02 -.412E-12 -.284E-12 -.300E-10 0.141E+02 -.169E+01 -.364E+02 0.687E-03 0.229E-03 -.493E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08687 6.40117 29.04937 -0.007207 0.006915 -0.195827
9.70109 8.80140 29.04933 -0.001555 -0.003467 -0.198102
8.31532 6.40117 29.04940 0.004688 0.006934 -0.193900
6.92936 8.80151 29.04891 -0.002210 0.003936 -0.226746
12.47266 4.00063 29.04944 -0.010679 -0.003355 -0.189051
11.08662 1.60019 29.04888 -0.022272 -0.006496 -0.227740
9.70107 4.00066 29.04893 -0.002341 -0.001769 -0.224716
2.77165 1.60027 29.04940 -0.009804 -0.000688 -0.191978
15.24452 8.80181 29.04899 -0.002809 0.022894 -0.220417
13.85862 6.40131 29.04943 -0.005105 0.015693 -0.190047
12.47284 8.80152 29.04896 0.000181 0.004815 -0.222376
5.54354 6.40128 29.04946 0.001146 0.013661 -0.188781
8.31552 1.60018 29.04891 0.017283 -0.007077 -0.226188
6.92955 4.00067 29.04944 0.010150 -0.000652 -0.189950
5.54366 1.60020 29.04943 0.008246 -0.006168 -0.190153
4.15762 4.00072 29.04915 -0.002998 0.002314 -0.208780
12.47268 7.20077 2.26575 -0.006017 -0.025527 0.167612
11.08713 4.80091 2.26565 0.014568 0.007764 0.161012
9.70109 7.20102 2.26644 0.002714 -0.009451 0.213332
2.77247 4.80010 2.26757 0.046592 -0.043627 0.285548
11.08664 9.60143 2.26567 -0.017520 -0.007215 0.162645
4.15729 2.40112 2.26727 -0.020402 0.045733 0.266553
2.77204 0.00000 2.26550 0.019372 -0.000077 0.150915
1.38718 2.40101 2.26661 0.084504 0.040064 0.224049
8.31531 4.80101 2.26549 0.007366 0.013784 0.150534
6.92957 7.20110 2.26558 0.015085 -0.003598 0.156646
5.54264 4.80026 2.26692 -0.052741 -0.033061 0.243145
4.15758 7.20000 2.26609 -0.001921 -0.075270 0.189283
9.70138 2.39993 2.26559 0.021414 -0.028866 0.157298
8.31546 0.00019 2.26560 0.016501 0.010870 0.158122
6.92838 2.40072 2.26600 -0.061544 0.021287 0.183196
11.08688 0.00024 2.26541 -0.001316 0.014508 0.145315
5.53375 3.19807 4.53566 0.000186 0.004460 0.015447
4.15979 5.58851 4.54156 0.002041 -0.002521 0.023623
2.78480 3.20186 4.54999 0.001173 0.001393 0.018772
12.47334 5.59677 4.52349 0.003207 -0.004020 0.033178
6.93547 0.79635 4.51684 -0.000715 0.005771 0.033906
11.09133 7.99607 4.52109 0.006037 0.006524 0.025404
4.15895 0.79094 4.52099 0.000973 0.009060 0.035138
13.86388 7.99713 4.51593 0.001812 0.000345 0.034130
9.70262 5.59316 4.52453 0.001041 -0.008774 0.024181
8.32184 3.18913 4.51061 -0.004466 -0.001397 0.033475
6.93395 5.60017 4.51727 -0.005114 -0.007864 0.032515
11.09189 3.19305 4.51665 -0.001215 -0.002501 0.036490
8.31575 7.99587 4.52249 -0.007554 0.005952 0.026082
1.38580 0.79729 4.51611 -0.001369 0.004182 0.031267
5.54198 7.99999 4.51365 -0.003258 -0.000688 0.035603
9.70363 0.79451 4.52732 0.001962 0.004947 0.025372
6.95735 3.98601 6.78128 -0.009587 0.012530 0.031380
5.55655 1.56511 6.81341 -0.007623 0.016353 0.003110
4.15949 3.98151 6.88443 0.006564 -0.003742 -0.128102
8.32292 1.58480 6.83374 0.000962 0.004375 -0.008976
5.55908 6.40875 6.81148 -0.005392 -0.024294 0.011368
15.24833 8.79109 6.82691 0.003296 0.007562 -0.018737
13.85116 6.40490 6.81994 0.007044 -0.012382 -0.007469
12.47872 8.78770 6.82412 -0.003574 -0.000421 -0.020019
2.76611 1.56625 6.81612 0.008968 0.016062 0.000095
12.45452 3.99076 6.82015 0.016608 -0.001909 -0.008033
11.08919 1.58736 6.82653 -0.007353 -0.004218 -0.012888
9.70848 3.98795 6.82882 -0.007926 0.003235 -0.014708
9.70520 8.78235 6.82531 -0.004535 0.001050 -0.018252
8.32334 6.39095 6.83741 -0.007174 -0.008335 0.004458
6.93285 8.78816 6.82343 0.001554 -0.002216 -0.020748
11.08690 6.39078 6.82784 -0.001592 -0.000818 -0.018625
7.22169 3.38647 9.60762 0.152839 -0.181846 -0.038851
7.21845 4.89242 9.24934 0.231967 0.324957 -0.482216
5.18261 4.14083 9.39026 -0.293804 0.001994 -0.129385
3.78707 4.90799 9.32092 -0.028214 0.009097 0.039940
6.77426 4.23126 9.82340 -0.617045 -0.070686 -1.717897
4.21538 4.05259 9.11729 -0.008036 -0.014269 0.097823
8.47532 4.46736 11.73482 0.843034 0.573174 0.129002
6.44245 5.70630 12.50361 -0.193834 1.569108 0.026602
7.04757 4.55075 11.91930 -0.113257 -2.204037 2.106097
-----------------------------------------------------------------------------------
total drift: -0.000019 0.000135 0.000793
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -454.9507338083 eV
energy without entropy= -454.9531658672 energy(sigma->0) = -454.95154449
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.217 7.203 7.797
2 0.376 0.217 7.204 7.797
3 0.376 0.217 7.203 7.797
4 0.376 0.217 7.204 7.797
5 0.376 0.217 7.204 7.797
6 0.376 0.217 7.206 7.799
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.206 7.799
10 0.376 0.217 7.204 7.797
11 0.376 0.217 7.204 7.797
12 0.376 0.217 7.204 7.797
13 0.376 0.217 7.206 7.799
14 0.376 0.217 7.204 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 7.204 7.798
17 0.367 0.277 7.198 7.842
18 0.367 0.276 7.199 7.842
19 0.367 0.276 7.198 7.841
20 0.366 0.275 7.198 7.839
21 0.367 0.277 7.198 7.842
22 0.366 0.275 7.199 7.840
23 0.367 0.276 7.199 7.842
24 0.366 0.275 7.202 7.843
25 0.367 0.277 7.199 7.842
26 0.367 0.277 7.199 7.843
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.202 7.843
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.202 7.844
32 0.367 0.277 7.197 7.841
33 0.366 0.273 7.197 7.836
34 0.365 0.272 7.197 7.834
35 0.365 0.273 7.193 7.832
36 0.365 0.273 7.198 7.836
37 0.366 0.273 7.199 7.837
38 0.365 0.272 7.198 7.835
39 0.365 0.273 7.198 7.836
40 0.366 0.273 7.199 7.838
41 0.365 0.272 7.199 7.835
42 0.366 0.274 7.199 7.839
43 0.366 0.273 7.199 7.838
44 0.366 0.273 7.198 7.837
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.198 7.836
47 0.366 0.273 7.199 7.838
48 0.365 0.273 7.199 7.837
49 0.379 0.224 7.214 7.817
50 0.375 0.213 7.210 7.798
51 0.354 0.238 7.168 7.760
52 0.376 0.215 7.204 7.795
53 0.375 0.215 7.212 7.802
54 0.376 0.215 7.201 7.792
55 0.376 0.214 7.210 7.800
56 0.376 0.216 7.200 7.792
57 0.374 0.212 7.208 7.794
58 0.375 0.213 7.208 7.796
59 0.376 0.214 7.202 7.792
60 0.376 0.216 7.202 7.794
61 0.376 0.215 7.201 7.792
62 0.376 0.217 7.203 7.796
63 0.376 0.216 7.200 7.792
64 0.376 0.215 7.201 7.792
65 1.150 0.617 0.352 2.119
66 1.150 0.635 0.351 2.136
67 1.132 0.707 0.331 2.170
68 1.167 0.622 0.349 2.139
69 0.148 0.644 0.000 0.792
70 0.147 0.639 0.000 0.786
71 0.154 0.627 0.000 0.781
72 0.155 0.626 0.000 0.781
73 0.524 0.697 0.123 1.344
--------------------------------------------------
tot 29.45 21.54 462.37 513.36
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): 9421.941
User time (sec): 7476.859
System time (sec): 1945.082
Elapsed time (sec): 9430.941
Maximum memory used (kb): 216104.
Average memory used (kb): N/A
Minor page faults: 459507
Major page faults: 7
Voluntary context switches: 4517