iterations/neb2_max1_image05_iter3_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 21:33:38
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.666 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.80
2 0.416 0.916 0.999- 3 2.77 1 2.77 11 2.77 4 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.80
3 0.416 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80
19 2.80
4 0.166 0.917 0.999- 12 2.77 8 2.77 6 2.77 9 2.77 2 2.77 3 2.77 32 2.80 26 2.80
23 2.80
5 0.916 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.80
20 2.81
6 0.916 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.80
24 2.81
7 0.666 0.417 0.999- 6 2.77 14 2.77 13 2.77 5 2.77 1 2.77 3 2.77 25 2.80 29 2.80
18 2.80
8 0.166 0.167 0.999- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.80 24 2.80
22 2.81
9 0.916 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.80 32 2.80
28 2.81
10 0.916 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80
20 2.81
11 0.666 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.80 21 2.80
17 2.80
12 0.166 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 28 2.80 26 2.80
27 2.80
13 0.667 0.166 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.80 29 2.80
31 2.81
14 0.417 0.417 0.999- 7 2.77 15 2.77 3 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80
27 2.80
15 0.417 0.166 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80
22 2.81
16 0.166 0.417 0.999- 8 2.77 5 2.77 10 2.77 15 2.77 12 2.77 14 2.77 27 2.80 20 2.80
22 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.80 11 2.80
18 0.750 0.500 0.078- 41 2.76 36 2.76 44 2.76 17 2.77 19 2.77 24 2.77 25 2.77 29 2.77
20 2.77 5 2.79 1 2.80 7 2.80
19 0.500 0.750 0.079- 45 2.76 38 2.76 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.80 3 2.80 2 2.80
20 0.000 0.499 0.079- 36 2.76 22 2.76 24 2.76 27 2.76 34 2.76 28 2.77 35 2.77 18 2.77
17 2.78 16 2.80 5 2.81 10 2.81
21 0.500 1.000 0.078- 39 2.76 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.78 15 2.80 2 2.80 11 2.80
22 0.249 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.76 31 2.77 35 2.77 23 2.77
21 2.78 16 2.80 8 2.81 15 2.81
23 0.250 1.000 0.078- 46 2.76 39 2.76 45 2.77 21 2.77 24 2.77 19 2.77 26 2.77 22 2.77
32 2.77 8 2.80 2 2.80 4 2.80
24 0.000 0.250 0.079- 44 2.75 46 2.76 22 2.76 20 2.76 23 2.77 18 2.77 32 2.78 29 2.78
35 2.78 8 2.80 5 2.80 6 2.81
25 0.500 0.500 0.078- 43 2.76 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78
27 2.78 14 2.80 3 2.80 7 2.80
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.80 12 2.80 4 2.80
27 0.250 0.500 0.079- 43 2.76 20 2.76 22 2.76 34 2.77 33 2.77 28 2.77 31 2.77 25 2.78
26 2.78 16 2.80 14 2.80 12 2.80
28 0.000 0.749 0.078- 40 2.75 47 2.75 27 2.77 20 2.77 17 2.77 26 2.77 30 2.78 34 2.78
32 2.78 10 2.80 12 2.80 9 2.81
29 0.750 0.250 0.078- 42 2.75 44 2.76 48 2.77 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78
31 2.78 6 2.80 13 2.80 7 2.80
30 0.750 1.000 0.078- 37 2.76 40 2.76 48 2.77 29 2.77 32 2.77 21 2.77 17 2.78 31 2.78
28 2.78 9 2.80 13 2.80 11 2.80
31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 33 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.81
32 1.000 0.000 0.078- 47 2.76 46 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.80 9 2.80 4 2.80
33 0.332 0.333 0.156- 35 2.75 22 2.76 34 2.76 49 2.77 27 2.77 39 2.77 31 2.77 37 2.78
43 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.157- 35 2.75 33 2.76 20 2.76 27 2.77 36 2.77 43 2.77 40 2.78 28 2.78
47 2.78 53 2.79 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.77 36 2.77 20 2.77 39 2.77 44 2.78 46 2.78
24 2.78 58 2.78 57 2.79 51 2.81
36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.76 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.76 19 2.76 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 45 2.78
41 2.78 56 2.80 61 2.80 64 2.81
39 0.334 0.082 0.156- 21 2.76 23 2.76 22 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 50 2.79 57 2.79 61 2.81
40 0.834 0.833 0.156- 28 2.75 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 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 49 2.76 25 2.76 48 2.76 37 2.76 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 49 2.77 34 2.77 47 2.77
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 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 0.333 0.833 0.156- 19 2.76 26 2.76 23 2.77 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 32 2.76 23 2.76 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.156- 28 2.75 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 2.79 54 2.80 63 2.80
48 0.834 0.083 0.156- 32 2.76 42 2.76 30 2.77 47 2.77 29 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.80 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.62 60 2.75 42 2.76 52 2.76 62 2.77 33 2.77 43 2.77 50 2.80
53 2.80 51 2.80
50 0.419 0.163 0.235- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 39 2.79 51 2.79 49 2.80
33 2.80
51 0.167 0.415 0.237- 68 2.65 67 2.70 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.81 33 2.82 34 2.83
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 0.167 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 51 2.80
40 2.80
56 0.668 0.915 0.235- 55 2.75 50 2.75 54 2.77 52 2.77 64 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 51 2.79 50 2.79 46 2.79 35 2.79 39 2.79
58 2.80
58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 55 2.79 44 2.79 51 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.77 57 2.77 52 2.77 54 2.77 60 2.77 63 2.77 48 2.80 46 2.80
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 2.80 44 2.81
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 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 0.665 0.235- 61 2.76 64 2.76 53 2.76 49 2.77 63 2.77 60 2.77 41 2.81 43 2.81
45 2.81
63 0.167 0.915 0.235- 53 2.75 57 2.75 54 2.77 61 2.77 62 2.77 59 2.77 45 2.79 47 2.80
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 36 2.80 41 2.80
38 2.81
65 0.479 0.353 0.329- 69 0.98 66 1.58 67 2.23
66 0.399 0.513 0.317- 69 0.99 65 1.58 67 2.23 49 2.62
67 0.251 0.433 0.323- 70 1.01 68 1.59 66 2.23 65 2.23 51 2.70
68 0.086 0.515 0.321- 70 0.98 67 1.59 51 2.65
69 0.390 0.440 0.334- 65 0.98 66 0.99
70 0.167 0.424 0.314- 68 0.98 67 1.01
71 0.533 0.467 0.405-
72 0.286 0.596 0.428-
73 0.407 0.465 0.416-
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
11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552
length of vectors
11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666369330 0.666622200 0.999406870
0.416498650 0.916490370 0.999396830
0.416490410 0.666627960 0.999400910
0.166427900 0.916602140 0.999278770
0.916428920 0.416513090 0.999474880
0.916332390 0.166519200 0.999303560
0.666489180 0.416504620 0.999296490
0.166397720 0.166570660 0.999464240
0.916335190 0.916760740 0.999310920
0.916359090 0.666673150 0.999448270
0.666457270 0.916590830 0.999310810
0.166421220 0.666666530 0.999428860
0.666647900 0.166482170 0.999300740
0.416554540 0.416532130 0.999432060
0.416555530 0.166485490 0.999457200
0.166430930 0.416554920 0.999400370
0.749914210 0.749615450 0.078399410
0.749940230 0.499916380 0.078374350
0.499897570 0.749779520 0.078546110
0.000398710 0.499468960 0.078805760
0.499708220 0.999794940 0.078388390
0.249455040 0.250278560 0.078753190
0.249988100 0.999891300 0.078341250
0.000372970 0.250283090 0.078615610
0.499840180 0.499969290 0.078316270
0.249936940 0.749864850 0.078341100
0.249567770 0.499576070 0.078623360
0.000155220 0.749169930 0.078443210
0.750145050 0.249642090 0.078365680
0.749882330 0.999973780 0.078357370
0.499192770 0.250070930 0.078438370
0.999783870 0.000038290 0.078302260
0.332363700 0.332980050 0.156303790
0.083944400 0.582055720 0.156507920
0.084264850 0.333411290 0.156912040
0.833405360 0.582767520 0.155951300
0.583831880 0.082903360 0.155697430
0.583823320 0.832751290 0.155817280
0.333698940 0.082326340 0.155879760
0.833807860 0.832850910 0.155642510
0.583744950 0.582328030 0.155915560
0.584294840 0.332040960 0.155450810
0.333589420 0.583151410 0.155667150
0.833980100 0.332441260 0.155710710
0.333368830 0.832747130 0.155850090
0.083264410 0.082991810 0.155673460
0.083015400 0.833161780 0.155541400
0.833651740 0.082711420 0.156012820
0.419595490 0.415124300 0.233314010
0.419223590 0.163160030 0.234622390
0.167484460 0.414663170 0.236799870
0.667859450 0.165071560 0.235267480
0.167434860 0.667287420 0.234482800
0.917278440 0.915637550 0.234981750
0.915597030 0.666976200 0.234779010
0.667618900 0.915214680 0.234902560
0.167667920 0.163244960 0.234754940
0.915394860 0.415561200 0.234844360
0.917248780 0.165240110 0.235015900
0.667626890 0.415329870 0.235081770
0.417733660 0.914654850 0.234948380
0.417662050 0.665457280 0.235419120
0.167459210 0.915229440 0.234856890
0.666934450 0.665538820 0.235030050
0.478814900 0.353133550 0.329395600
0.398585940 0.513033720 0.316996700
0.250969090 0.432805760 0.322651490
0.085833970 0.515103890 0.320799900
0.389789680 0.439811740 0.333646320
0.167152420 0.424407980 0.314136870
0.532985480 0.467449150 0.404983810
0.285619760 0.595873920 0.427901300
0.407167560 0.465158360 0.416110570
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
11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552
length of vectors
11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66636933 0.66662220 0.99940687
0.41649865 0.91649037 0.99939683
0.41649041 0.66662796 0.99940091
0.16642790 0.91660214 0.99927877
0.91642892 0.41651309 0.99947488
0.91633239 0.16651920 0.99930356
0.66648918 0.41650462 0.99929649
0.16639772 0.16657066 0.99946424
0.91633519 0.91676074 0.99931092
0.91635909 0.66667315 0.99944827
0.66645727 0.91659083 0.99931081
0.16642122 0.66666653 0.99942886
0.66664790 0.16648217 0.99930074
0.41655454 0.41653213 0.99943206
0.41655553 0.16648549 0.99945720
0.16643093 0.41655492 0.99940037
0.74991421 0.74961545 0.07839941
0.74994023 0.49991638 0.07837435
0.49989757 0.74977952 0.07854611
0.00039871 0.49946896 0.07880576
0.49970822 0.99979494 0.07838839
0.24945504 0.25027856 0.07875319
0.24998810 0.99989130 0.07834125
0.00037297 0.25028309 0.07861561
0.49984018 0.49996929 0.07831627
0.24993694 0.74986485 0.07834110
0.24956777 0.49957607 0.07862336
0.00015522 0.74916993 0.07844321
0.75014505 0.24964209 0.07836568
0.74988233 0.99997378 0.07835737
0.49919277 0.25007093 0.07843837
0.99978387 0.00003829 0.07830226
0.33236370 0.33298005 0.15630379
0.08394440 0.58205572 0.15650792
0.08426485 0.33341129 0.15691204
0.83340536 0.58276752 0.15595130
0.58383188 0.08290336 0.15569743
0.58382332 0.83275129 0.15581728
0.33369894 0.08232634 0.15587976
0.83380786 0.83285091 0.15564251
0.58374495 0.58232803 0.15591556
0.58429484 0.33204096 0.15545081
0.33358942 0.58315141 0.15566715
0.83398010 0.33244126 0.15571071
0.33336883 0.83274713 0.15585009
0.08326441 0.08299181 0.15567346
0.08301540 0.83316178 0.15554140
0.83365174 0.08271142 0.15601282
0.41959549 0.41512430 0.23331401
0.41922359 0.16316003 0.23462239
0.16748446 0.41466317 0.23679987
0.66785945 0.16507156 0.23526748
0.16743486 0.66728742 0.23448280
0.91727844 0.91563755 0.23498175
0.91559703 0.66697620 0.23477901
0.66761890 0.91521468 0.23490256
0.16766792 0.16324496 0.23475494
0.91539486 0.41556120 0.23484436
0.91724878 0.16524011 0.23501590
0.66762689 0.41532987 0.23508177
0.41773366 0.91465485 0.23494838
0.41766205 0.66545728 0.23541912
0.16745921 0.91522944 0.23485689
0.66693445 0.66553882 0.23503005
0.47881490 0.35313355 0.32939560
0.39858594 0.51303372 0.31699670
0.25096909 0.43280576 0.32265149
0.08583397 0.51510389 0.32079990
0.38978968 0.43981174 0.33364632
0.16715242 0.42440798 0.31413687
0.53298548 0.46744915 0.40498381
0.28561976 0.59587392 0.42790130
0.40716756 0.46515836 0.41611057
position of ions in cartesian coordinates (Angst):
11.08335690 6.40059773 29.03517824
9.69819737 8.79971622 29.03488656
8.31300624 6.40065304 29.03500509
6.92630757 8.80078938 29.03145663
12.46927522 3.99916585 29.03715410
11.08237638 1.59884026 29.03217684
9.69817138 3.99908453 29.03197144
2.76821099 1.59933436 29.03684498
15.24133386 8.80231218 29.03239067
13.85525080 6.40108693 29.03638101
12.47002047 8.80068079 29.03238747
5.54072796 6.40102337 29.03581711
8.31394415 1.59848472 29.03209491
6.92732353 3.99934867 29.03591007
5.54121347 1.59851660 29.03664045
4.15435442 3.99956749 29.03498940
12.46967955 7.19746049 2.27769181
11.08577374 4.79996563 2.27696376
9.69867959 7.19903582 2.28195380
2.77320164 4.79566971 2.28949726
11.08252826 9.59956813 2.27737165
4.15308974 2.40305886 2.28796997
8.31444044 9.60049333 2.27600212
1.39156687 2.40310235 2.28397294
8.31323281 4.80047365 2.27527639
6.92786412 7.19985512 2.27599776
5.53630784 4.79669813 2.28419810
4.15470693 7.19318282 2.27896431
9.70066155 2.39694777 2.27671187
13.85717498 9.60128527 2.27647045
6.92075598 2.40106529 2.27882369
11.08471600 0.00036764 2.27486937
5.53074133 3.19712028 4.54100181
4.15727992 5.58862954 4.54693228
2.78248476 3.20126084 4.55867294
12.47042443 5.59546392 4.53076112
6.93245627 0.79599968 4.52338559
11.08910584 7.99569234 4.52686752
4.15605871 0.79045940 4.52868271
13.86121167 7.99664884 4.52179003
9.70002815 5.59124414 4.52972279
8.31867088 3.18810357 4.51622068
6.93114318 5.59914985 4.52250588
11.08912542 3.19194706 4.52377140
8.31231891 7.99565240 4.52782073
1.38320513 0.79684894 4.52268920
5.53897407 7.99963367 4.51885254
9.70112005 0.79415676 4.53254843
6.95323400 3.98583133 6.77833430
5.55235946 1.56658707 6.81634589
4.15554798 3.98140378 6.87960693
8.31955684 1.58494069 6.83508731
5.55540796 6.40698487 6.81229047
15.24556523 8.79152783 6.82678617
13.84848186 6.40399668 6.82089608
12.47527073 8.78746763 6.82448551
2.76385772 1.56740253 6.82019679
12.45253395 3.99002625 6.82279466
11.08544573 1.58655903 6.82777831
9.70427288 3.98780512 6.82969199
9.70171469 8.78209240 6.82581669
8.31950649 6.38941271 6.83949282
6.93013211 8.78760935 6.82315868
11.08361667 6.39019562 6.82818940
7.26615105 3.39062485 9.56973606
7.26305919 4.92591226 9.20951813
5.18170626 4.15560053 9.37380341
3.80708528 4.94578907 9.32001025
6.75963356 4.22286870 9.69322972
4.20588656 4.07496893 9.12643317
8.50043766 4.48823032 11.76575573
6.46983496 5.72130550 12.43156405
7.09280809 4.46623521 12.08901493
--------------------------------------------------------------------------------------------------------
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 4759 (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) : 0.4216642E+04 (-0.2538210E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.497556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004916 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64727017
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399916.22483465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71871017
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00038292
eigenvalues EBANDS = 2458.19846488
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.64174170 eV
energy without entropy = 4216.64135878 energy(sigma->0) = 4216.64161406
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4322393E+04 (-0.3924266E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.497556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004916 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64727017
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399916.22483465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71871017
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00436168
eigenvalues EBANDS = -1864.18974683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.75121462 eV
energy without entropy = -105.74685293 energy(sigma->0) = -105.74976072
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10288
total energy-change (2. order) :-0.3214549E+03 (-0.3005995E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.497556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004916 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64727017
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399916.22483465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71871017
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01434929
eigenvalues EBANDS = -2185.66332451
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.20608132 eV
energy without entropy = -427.22043061 energy(sigma->0) = -427.21086442
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8458550E+01 (-0.8360220E+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 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.497556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004916 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64727017
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399916.22483465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71871017
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01489419
eigenvalues EBANDS = -2194.12241937
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.66463129 eV
energy without entropy = -435.67952548 energy(sigma->0) = -435.66959602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11144
total energy-change (2. order) :-0.2890835E+00 (-0.2883702E+00)
number of electron 674.0000013 magnetization 69.8797607
augmentation part 188.3698955 magnetization 53.6131005
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 -0.000272 electrons x Angstroem
Tr[quadrupol] -14402.497556
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.004916 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10025E+02 rms(broyden)= 0.10024E+02
rms(prec ) = 0.10099E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64727017
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399916.22483465
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.71871017
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01492231
eigenvalues EBANDS = -2194.41153100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.95371479 eV
energy without entropy = -435.96863710 energy(sigma->0) = -435.95868889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9703
total energy-change (2. order) : 0.4872073E+02 (-0.1095940E+02)
number of electron 674.0000014 magnetization 66.9537210
augmentation part 199.4581900 magnetization 50.6517487
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.755212 electrons x Angstroem
Tr[quadrupol] -14388.218383
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.016686 eV
added-field ion interaction 18.152432 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71596E+01 rms(broyden)= 0.71590E+01
rms(prec ) = 0.75952E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9340
0.9340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.78793249
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399058.28526726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.80891751
PAW double counting = 52130.71603481 -50422.75180038
entropy T*S EENTRO = 0.02397104
eigenvalues EBANDS = -2936.98259551
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.23298279 eV
energy without entropy = -387.25695383 energy(sigma->0) = -387.24097314
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11090
total energy-change (2. order) :-0.3490681E+03 (-0.3750382E+02)
number of electron 674.0000013 magnetization 65.3089223
augmentation part 183.0145478 magnetization 46.3818822
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -5.989301 electrons x Angstroem
Tr[quadrupol] -14408.289010
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.049448 eV
added-field ion interaction -161.829968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13911E+02 rms(broyden)= 0.13911E+02
rms(prec ) = 0.18484E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6457
1.1159 0.1756
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1190.77277058
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399981.53662446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.28854698
PAW double counting = 56311.83576044 -54638.90644912
entropy T*S EENTRO = -0.01169331
eigenvalues EBANDS = -2139.19320261
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -736.30106699 eV
energy without entropy = -736.28937368 energy(sigma->0) = -736.29716922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10158
total energy-change (2. order) : 0.2329252E+03 (-0.1174214E+02)
number of electron 674.0000014 magnetization 62.5663964
augmentation part 196.4771140 magnetization 50.1876214
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 2.885308 electrons x Angstroem
Tr[quadrupol] -14407.035264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.243553 eV
added-field ion interaction 86.569271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91364E+01 rms(broyden)= 0.91361E+01
rms(prec ) = 0.10572E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6546
1.4522 0.3553 0.1564
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1439.97790400
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399648.01869800
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.71805801
PAW double counting = 58357.33386178 -56709.65161980
entropy T*S EENTRO = -0.02254061
eigenvalues EBANDS = -2464.16263761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -503.37584774 eV
energy without entropy = -503.35330713 energy(sigma->0) = -503.36833420
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10212
total energy-change (2. order) : 0.1067978E+03 (-0.6933089E+01)
number of electron 674.0000014 magnetization 60.3853844
augmentation part 201.7245847 magnetization 47.5820396
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.436188 electrons x Angstroem
Tr[quadrupol] -14384.291718
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005566 eV
added-field ion interaction 9.182887 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49574E+01 rms(broyden)= 0.49572E+01
rms(prec ) = 0.61655E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7133
1.7499 0.5640 0.4139 0.1255
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.82950634
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399005.32764925
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.88115713
PAW double counting = 61045.02069887 -59426.33694661
entropy T*S EENTRO = 0.01427804
eigenvalues EBANDS = -2898.10889556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -396.57802653 eV
energy without entropy = -396.59230457 energy(sigma->0) = -396.58278588
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10227
total energy-change (2. order) :-0.3652378E+01 (-0.4457564E+01)
number of electron 674.0000014 magnetization 58.7692955
augmentation part 200.3626844 magnetization 44.2351533
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -1.778109 electrons x Angstroem
Tr[quadrupol] -14400.930065
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.092496 eV
added-field ion interaction -42.738990 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49937E+01 rms(broyden)= 0.49932E+01
rms(prec ) = 0.69701E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6852
1.9142 0.6900 0.1303 0.3458 0.3458
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.82069942
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399435.53947998
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80873963
PAW double counting = 61501.38616116 -59875.87359534
entropy T*S EENTRO = -0.01789559
eigenvalues EBANDS = -2426.26485794
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.23040412 eV
energy without entropy = -400.21250853 energy(sigma->0) = -400.22443892
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10226
total energy-change (2. order) : 0.1116327E+02 (-0.2404464E+01)
number of electron 674.0000015 magnetization 56.9161822
augmentation part 199.6920977 magnetization 41.3907852
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.092997 electrons x Angstroem
Tr[quadrupol] -14413.008744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000253 eV
added-field ion interaction -3.067708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46653E+01 rms(broyden)= 0.46651E+01
rms(prec ) = 0.60978E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6817
2.2168 0.7633 0.3938 0.3938 0.1350 0.1871
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.58422496
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399704.14870568
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.44659279
PAW double counting = 61969.42998562 -60344.81037756
entropy T*S EENTRO = 0.00607977
eigenvalues EBANDS = -2188.02475386
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.06712944 eV
energy without entropy = -389.07320922 energy(sigma->0) = -389.06915604
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9957
total energy-change (2. order) : 0.1348085E+02 (-0.8162833E+00)
number of electron 674.0000014 magnetization 56.0212360
augmentation part 200.6189858 magnetization 40.7575274
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.655696 electrons x Angstroem
Tr[quadrupol] -14403.765301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012578 eV
added-field ion interaction 25.542214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27664E+01 rms(broyden)= 0.27656E+01
rms(prec ) = 0.34311E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6368
2.0525 0.6849 0.6849 0.3410 0.3410 0.1330 0.2202
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1379.18182203
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399501.01381507
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.24960130
PAW double counting = 62773.71838994 -61158.76994891
entropy T*S EENTRO = -0.00583276
eigenvalues EBANDS = -2394.39631920
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.58627817 eV
energy without entropy = -375.58044540 energy(sigma->0) = -375.58433391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10081
total energy-change (2. order) : 0.3567339E+00 (-0.2686481E+00)
number of electron 674.0000014 magnetization 55.4060196
augmentation part 200.9100851 magnetization 39.4839530
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.735308 electrons x Angstroem
Tr[quadrupol] -14400.402502
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.015818 eV
added-field ion interaction 19.867913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23086E+01 rms(broyden)= 0.23085E+01
rms(prec ) = 0.29551E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5878
2.0525 0.6113 0.6113 0.3746 0.3746 0.3516 0.1337 0.1931
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.50428129
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399430.43926243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.80347543
PAW double counting = 62384.00144013 -60765.51702189
entropy T*S EENTRO = -0.00636900
eigenvalues EBANDS = -2462.02591232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.22954430 eV
energy without entropy = -375.22317530 energy(sigma->0) = -375.22742130
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10113
total energy-change (2. order) : 0.6249449E+00 (-0.1141976E+00)
number of electron 674.0000014 magnetization 54.1558087
augmentation part 200.9328161 magnetization 38.2560932
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.698725 electrons x Angstroem
Tr[quadrupol] -14398.600429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014283 eV
added-field ion interaction 25.133652 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15247E+01 rms(broyden)= 0.15247E+01
rms(prec ) = 0.18153E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5962
2.0967 0.7046 0.7046 0.5868 0.3608 0.3608 0.1334 0.2092 0.2092
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.77155503
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399387.23186572
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.03566679
PAW double counting = 62349.30629846 -60730.39059341
entropy T*S EENTRO = -0.01302068
eigenvalues EBANDS = -2508.53246437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.60459939 eV
energy without entropy = -374.59157871 energy(sigma->0) = -374.60025917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10444
total energy-change (2. order) :-0.3149984E+01 (-0.1128892E+00)
number of electron 674.0000014 magnetization 52.1186996
augmentation part 201.0228278 magnetization 36.1116400
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.678003 electrons x Angstroem
Tr[quadrupol] -14394.511794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013448 eV
added-field ion interaction 18.319521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11833E+01 rms(broyden)= 0.11832E+01
rms(prec ) = 0.12902E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6182
2.0678 0.8700 0.8700 0.5636 0.5636 0.3499 0.3499 0.1335 0.1990 0.2144
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.95825844
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399317.45386669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.90335689
PAW double counting = 62441.99107959 -60824.13924085
entropy T*S EENTRO = -0.00459295
eigenvalues EBANDS = -2570.45940259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.75458366 eV
energy without entropy = -377.74999070 energy(sigma->0) = -377.75305267
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10822
total energy-change (2. order) :-0.6230869E+01 (-0.1370171E+00)
number of electron 674.0000014 magnetization 49.9573361
augmentation part 200.9178177 magnetization 34.9767534
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.715975 electrons x Angstroem
Tr[quadrupol] -14394.000841
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014997 eV
added-field ion interaction 40.707609 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15970E+01 rms(broyden)= 0.15969E+01
rms(prec ) = 0.19747E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6245
1.7714 1.0535 1.0535 0.7187 0.7187 0.3421 0.3421 0.3281 0.1335 0.2187
0.1895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1394.34479810
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399305.61541687
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.77670080
PAW double counting = 62412.38786565 -60793.69981399
entropy T*S EENTRO = -0.02309405
eigenvalues EBANDS = -2608.60631634
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.98545220 eV
energy without entropy = -383.96235815 energy(sigma->0) = -383.97775419
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10812
total energy-change (2. order) :-0.2820480E+01 (-0.1248372E+00)
number of electron 674.0000014 magnetization 47.9016021
augmentation part 200.5824162 magnetization 32.3364198
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.649655 electrons x Angstroem
Tr[quadrupol] -14394.859492
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012347 eV
added-field ion interaction 27.245251 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12187E+01 rms(broyden)= 0.12186E+01
rms(prec ) = 0.15438E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6510
1.7137 1.7137 0.9268 0.7057 0.7057 0.5891 0.3434 0.3434 0.1335 0.2424
0.2062 0.1887
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1380.88508950
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399356.89386072
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.19983355
PAW double counting = 62254.59258051 -60633.07839767
entropy T*S EENTRO = -0.00810274
eigenvalues EBANDS = -2547.95289925
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.80593232 eV
energy without entropy = -386.79782958 energy(sigma->0) = -386.80323141
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10770
total energy-change (2. order) :-0.3381398E+01 (-0.9366050E-01)
number of electron 674.0000014 magnetization 44.6645447
augmentation part 200.3606578 magnetization 29.8238459
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.634320 electrons x Angstroem
Tr[quadrupol] -14395.972106
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.011771 eV
added-field ion interaction 20.924381 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90216E+00 rms(broyden)= 0.90214E+00
rms(prec ) = 0.10989E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6775
1.9663 1.9663 1.0198 0.6907 0.6907 0.6882 0.3498 0.3498 0.3274 0.1335
0.2328 0.2074 0.1846
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.56479511
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399393.21388185
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 360.60257777
PAW double counting = 62246.01292446 -60623.76267459
entropy T*S EENTRO = -0.01261161
eigenvalues EBANDS = -2506.82828398
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -390.18733018 eV
energy without entropy = -390.17471857 energy(sigma->0) = -390.18312631
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11177
total energy-change (2. order) :-0.4520807E+01 (-0.1114842E+00)
number of electron 674.0000014 magnetization 41.9704733
augmentation part 200.3483674 magnetization 28.0658935
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.673543 electrons x Angstroem
Tr[quadrupol] -14396.375440
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013272 eV
added-field ion interaction 20.208624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69145E+00 rms(broyden)= 0.69144E+00
rms(prec ) = 0.79856E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6933
2.0905 2.0905 0.7252 0.7252 0.9584 0.8117 0.5119 0.3499 0.3499 0.3310
0.1335 0.2334 0.2081 0.1865
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.84753742
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399400.34900221
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.29439810
PAW double counting = 62297.51134789 -60675.91293551
entropy T*S EENTRO = -0.01248016
eigenvalues EBANDS = -2499.53682692
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.70813688 eV
energy without entropy = -394.69565672 energy(sigma->0) = -394.70397683
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11046
total energy-change (2. order) :-0.2820660E+01 (-0.7287930E-01)
number of electron 674.0000014 magnetization 38.2172426
augmentation part 200.4181200 magnetization 25.3007010
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.710513 electrons x Angstroem
Tr[quadrupol] -14396.853901
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014769 eV
added-field ion interaction 34.037353 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65531E+00 rms(broyden)= 0.65530E+00
rms(prec ) = 0.73869E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7124
2.2063 2.2063 1.0297 1.0297 0.7571 0.7571 0.4754 0.4754 0.3469 0.3469
0.1335 0.2993 0.2285 0.2074 0.1857
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.67477023
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399391.67142051
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 355.32270283
PAW double counting = 62296.49969847 -60675.36425234
entropy T*S EENTRO = -0.01751422
eigenvalues EBANDS = -2522.42260541
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.52879644 eV
energy without entropy = -397.51128223 energy(sigma->0) = -397.52295837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11837
total energy-change (2. order) :-0.3242066E+01 (-0.1252179E+00)
number of electron 674.0000014 magnetization 35.4127877
augmentation part 200.4566787 magnetization 23.9751585
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.694811 electrons x Angstroem
Tr[quadrupol] -14397.196665
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014123 eV
added-field ion interaction 35.358193 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65170E+00 rms(broyden)= 0.65170E+00
rms(prec ) = 0.72979E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7342
2.6923 2.0670 1.1660 1.1660 0.7382 0.7382 0.5746 0.5746 0.3471 0.3471
0.1335 0.3344 0.1861 0.2076 0.2376 0.2376
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.99625553
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399388.61263845
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.17298977
PAW double counting = 62254.31626779 -60633.30627146
entropy T*S EENTRO = -0.01668316
eigenvalues EBANDS = -2527.77060727
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.77086273 eV
energy without entropy = -400.75417958 energy(sigma->0) = -400.76530168
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11425
total energy-change (2. order) :-0.2304657E+01 (-0.7131285E-01)
number of electron 674.0000014 magnetization 30.3112675
augmentation part 200.3791518 magnetization 19.8758177
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.648183 electrons x Angstroem
Tr[quadrupol] -14397.599447
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012291 eV
added-field ion interaction 31.051384 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61736E+00 rms(broyden)= 0.61736E+00
rms(prec ) = 0.70288E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8261
3.9398 2.1706 1.3830 1.3830 0.7164 0.7164 0.6967 0.6967 0.3481 0.3481
0.3935 0.1335 0.2927 0.2344 0.1857 0.2067 0.1984
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1384.69127871
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399396.66814678
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.57279757
PAW double counting = 62208.42527731 -60587.20396353
entropy T*S EENTRO = -0.01359705
eigenvalues EBANDS = -2516.32899042
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.07551969 eV
energy without entropy = -403.06192264 energy(sigma->0) = -403.07098734
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12585
total energy-change (2. order) :-0.4096067E+01 (-0.1752635E+00)
number of electron 674.0000014 magnetization 26.6103437
augmentation part 200.1684732 magnetization 18.1729292
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.471241 electrons x Angstroem
Tr[quadrupol] -14398.897649
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006497 eV
added-field ion interaction 19.762927 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72970E+00 rms(broyden)= 0.72969E+00
rms(prec ) = 0.89241E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
5.0175 2.2889 1.4483 1.4483 0.7204 0.7204 0.7199 0.7199 0.4736 0.3479
0.3479 0.1335 0.3164 0.3164 0.2285 0.2079 0.1862 0.1917
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.40861578
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399426.56353187
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.64861414
PAW double counting = 62094.84307190 -60472.87988384
entropy T*S EENTRO = -0.02504080
eigenvalues EBANDS = -2477.05325626
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.17158644 eV
energy without entropy = -407.14654564 energy(sigma->0) = -407.16323951
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11956
total energy-change (2. order) :-0.1933687E+01 (-0.7988294E-01)
number of electron 674.0000014 magnetization 24.0705990
augmentation part 200.0415464 magnetization 17.4733519
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.298345 electrons x Angstroem
Tr[quadrupol] -14400.576761
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002604 eV
added-field ion interaction 10.731690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77443E+00 rms(broyden)= 0.77442E+00
rms(prec ) = 0.95171E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8565
5.2300 2.3375 1.4682 1.4682 0.7225 0.7225 0.7263 0.7263 0.4753 0.3479
0.3479 0.3180 0.3180 0.1335 0.2267 0.2084 0.1867 0.1920 0.1168
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.38127181
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399457.02243007
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.24079056
PAW double counting = 62005.85548298 -60383.48051623
entropy T*S EENTRO = -0.02321255
eigenvalues EBANDS = -2438.50648408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.10527306 eV
energy without entropy = -409.08206051 energy(sigma->0) = -409.09753555
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11258
total energy-change (2. order) :-0.8988820E+00 (-0.3065317E-01)
number of electron 674.0000014 magnetization 23.3821872
augmentation part 199.9856250 magnetization 17.9212948
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.198756 electrons x Angstroem
Tr[quadrupol] -14402.530842
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001156 eV
added-field ion interaction 15.451602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70166E+00 rms(broyden)= 0.70166E+00
rms(prec ) = 0.84928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8219
5.2513 2.3413 1.4709 1.4709 0.7220 0.7220 0.7263 0.7263 0.4669 0.3479
0.3479 0.3146 0.3146 0.1335 0.2272 0.2082 0.1865 0.1908 0.1346 0.1346
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.10263268
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399479.72949565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.47676181
PAW double counting = 61941.64337129 -60319.01285936
entropy T*S EENTRO = -0.01958748
eigenvalues EBANDS = -2420.91480288
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.00415507 eV
energy without entropy = -409.98456760 energy(sigma->0) = -409.99762591
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10654
total energy-change (2. order) :-0.3448398E+00 (-0.3560103E-02)
number of electron 674.0000014 magnetization 22.8745902
augmentation part 199.9741086 magnetization 17.7348524
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.192313 electrons x Angstroem
Tr[quadrupol] -14403.108565
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001082 eV
added-field ion interaction 18.967317 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67901E+00 rms(broyden)= 0.67901E+00
rms(prec ) = 0.81310E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8136
5.2855 2.3453 1.4739 1.4739 0.7200 0.7200 0.7267 0.7267 0.3420 0.3420
0.4675 0.3479 0.3479 0.3175 0.3175 0.1335 0.2268 0.2090 0.1985 0.1867
0.1778
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.61842122
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399485.67030765
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.14873888
PAW double counting = 61928.82024109 -60306.15210276
entropy T*S EENTRO = -0.01899523
eigenvalues EBANDS = -2418.54481496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.34899490 eV
energy without entropy = -410.32999967 energy(sigma->0) = -410.34266316
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10578
total energy-change (2. order) :-0.3078488E+00 (-0.1614518E-02)
number of electron 674.0000014 magnetization 21.1983919
augmentation part 199.9675509 magnetization 16.2860925
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.122721 electrons x Angstroem
Tr[quadrupol] -14402.893733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000441 eV
added-field ion interaction 8.075944 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71694E+00 rms(broyden)= 0.71694E+00
rms(prec ) = 0.87479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8559
5.6138 2.3609 1.4864 1.4864 0.8880 0.8880 0.7193 0.7193 0.7193 0.7193
0.5232 0.3479 0.3479 0.3476 0.3110 0.1335 0.2284 0.2284 0.2064 0.1878
0.1833 0.1833
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.72768895
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399489.20474565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.91275118
PAW double counting = 61920.23528325 -60297.55342979
entropy T*S EENTRO = -0.01624960
eigenvalues EBANDS = -2404.20796652
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.65684369 eV
energy without entropy = -410.64059409 energy(sigma->0) = -410.65142716
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11854
total energy-change (2. order) :-0.2873053E+00 (-0.5539139E-02)
number of electron 674.0000014 magnetization 19.9925519
augmentation part 199.9537336 magnetization 15.8579478
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.049667 electrons x Angstroem
Tr[quadrupol] -14403.599206
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000072 eV
added-field ion interaction 2.082925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69405E+00 rms(broyden)= 0.69405E+00
rms(prec ) = 0.83323E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8511
5.7229 2.3613 1.4893 1.4893 1.1006 1.1006 0.7231 0.7231 0.7197 0.7197
0.5282 0.3479 0.3479 0.3434 0.3150 0.1335 0.2228 0.2228 0.2261 0.2082
0.1865 0.1896 0.1540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.73503877
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399500.41575146
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.61594179
PAW double counting = 61896.14683021 -60273.47327563
entropy T*S EENTRO = -0.01339470
eigenvalues EBANDS = -2386.98936248
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.94414899 eV
energy without entropy = -410.93075429 energy(sigma->0) = -410.93968409
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11062
total energy-change (2. order) :-0.3190130E+00 (-0.2194844E-02)
number of electron 674.0000014 magnetization 21.0577491
augmentation part 199.9427266 magnetization 17.4903146
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.022459 electrons x Angstroem
Tr[quadrupol] -14404.237794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction 0.673838 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64523E+00 rms(broyden)= 0.64523E+00
rms(prec ) = 0.75204E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8428
5.7084 2.3622 1.4901 1.4901 0.9142 0.9253 0.9253 0.7200 0.7200 0.7167
0.7167 0.5431 0.3479 0.3479 0.1335 0.3386 0.3274 0.2618 0.2618 0.2296
0.2074 0.1859 0.1884 0.1651
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.32600900
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399507.95457561
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.23311735
PAW double counting = 61883.06861107 -60260.41424497
entropy T*S EENTRO = -0.00979763
eigenvalues EBANDS = -2377.96210571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.26316199 eV
energy without entropy = -411.25336436 energy(sigma->0) = -411.25989611
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10429
total energy-change (2. order) :-0.6760115E-02 (-0.1020678E-02)
number of electron 674.0000014 magnetization 20.0443107
augmentation part 199.9521128 magnetization 15.9990896
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.048929 electrons x Angstroem
Tr[quadrupol] -14403.792781
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000070 eV
added-field ion interaction 1.468034 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65798E+00 rms(broyden)= 0.65798E+00
rms(prec ) = 0.76986E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8718
5.8185 2.3367 1.4895 1.4895 1.4783 1.4783 0.7226 0.7226 0.7154 0.7154
0.6411 0.6411 0.5416 0.3479 0.3479 0.3518 0.1335 0.3185 0.2725 0.2534
0.2306 0.2074 0.1858 0.1882 0.1656
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.12015006
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399503.30736713
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.24642598
PAW double counting = 61892.83521942 -60270.18752350
entropy T*S EENTRO = -0.01399014
eigenvalues EBANDS = -2383.41266129
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.26992211 eV
energy without entropy = -411.25593197 energy(sigma->0) = -411.26525873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10576
total energy-change (2. order) :-0.2178630E+00 (-0.7029112E-03)
number of electron 674.0000014 magnetization 13.0357574
augmentation part 199.9493370 magnetization 9.4035169
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.018100 electrons x Angstroem
Tr[quadrupol] -14404.087686
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.435050 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67639E+00 rms(broyden)= 0.67639E+00
rms(prec ) = 0.80151E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0296
7.1781 3.1384 3.1384 2.2003 1.4177 1.4177 0.7360 0.7360 0.8410 0.8410
0.6646 0.6646 0.5675 0.3479 0.3479 0.3523 0.3359 0.1335 0.2923 0.2465
0.2309 0.2074 0.1856 0.1877 0.1937 0.1657
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.08722669
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399506.05459851
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.04527366
PAW double counting = 61887.90694492 -60265.28746506
entropy T*S EENTRO = -0.01032784
eigenvalues EBANDS = -2379.62466351
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.48778513 eV
energy without entropy = -411.47745729 energy(sigma->0) = -411.48434252
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16171
total energy-change (2. order) :-0.7948112E+00 (-0.3188399E-01)
number of electron 674.0000014 magnetization 5.1968760
augmentation part 200.0020058 magnetization 3.2405451
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.149632 electrons x Angstroem
Tr[quadrupol] -14406.016973
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000655 eV
added-field ion interaction -3.150143 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.69614E+00 rms(broyden)= 0.69613E+00
rms(prec ) = 0.89915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1625
11.0021 3.3726 3.3726 2.0463 1.4238 1.4238 0.7358 0.7358 0.8435 0.8435
0.7783 0.5620 0.5620 0.4859 0.3479 0.3479 0.3783 0.1335 0.3065 0.2917
0.2415 0.2318 0.2073 0.1858 0.1882 0.1663 0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.50138760
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399521.23522319
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.36011932
PAW double counting = 61863.30772730 -60241.00995144
entropy T*S EENTRO = 0.01544081
eigenvalues EBANDS = -2360.67192124
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.28259632 eV
energy without entropy = -412.29803713 energy(sigma->0) = -412.28774326
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16248
total energy-change (2. order) :-0.4124787E+00 (-0.3106359E-01)
number of electron 674.0000014 magnetization 6.6446537
augmentation part 200.0537420 magnetization 6.2466165
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.307388 electrons x Angstroem
Tr[quadrupol] -14408.973345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002764 eV
added-field ion interaction -8.305567 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55952E+00 rms(broyden)= 0.55952E+00
rms(prec ) = 0.70671E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
11.8731 2.9574 2.9574 2.0716 1.5731 1.5731 0.7352 0.7352 0.8434 0.8434
0.8230 0.6399 0.6399 0.5552 0.3479 0.3479 0.3758 0.3429 0.1335 0.3000
0.2845 0.2437 0.2315 0.2073 0.1858 0.1882 0.1672 0.1672
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.34385430
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399551.53918866
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.75643566
PAW double counting = 61846.78129678 -60224.95885007
entropy T*S EENTRO = 0.00266122
eigenvalues EBANDS = -2324.53110874
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.69507499 eV
energy without entropy = -412.69773621 energy(sigma->0) = -412.69596207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15846
total energy-change (2. order) :-0.1410730E+01 (-0.2347343E-01)
number of electron 674.0000014 magnetization 3.8350558
augmentation part 199.9503299 magnetization 2.9727991
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.297739 electrons x Angstroem
Tr[quadrupol] -14409.978695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002593 eV
added-field ion interaction -7.156510 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27029E+00 rms(broyden)= 0.27027E+00
rms(prec ) = 0.28352E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
15.4146 2.9292 2.9292 2.1080 1.7122 1.7122 0.9712 0.9712 0.7337 0.7337
0.7514 0.7514 0.5854 0.5854 0.5660 0.3479 0.3479 0.3649 0.3438 0.1335
0.2980 0.2633 0.2433 0.2316 0.2073 0.1858 0.1882 0.1662 0.1662
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.49308245
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399573.12959961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34904924
PAW double counting = 61838.70199177 -60216.65787013
entropy T*S EENTRO = 0.00326039
eigenvalues EBANDS = -2304.31554389
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.10580528 eV
energy without entropy = -414.10906567 energy(sigma->0) = -414.10689208
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15894
total energy-change (2. order) :-0.1871682E+01 (-0.2131364E-01)
number of electron 674.0000014 magnetization 1.3150594
augmentation part 199.9551345 magnetization 0.9391434
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.430147 electrons x Angstroem
Tr[quadrupol] -14412.035626
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005413 eV
added-field ion interaction -9.055699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31732E+00 rms(broyden)= 0.31731E+00
rms(prec ) = 0.38649E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3179
17.2938 2.9565 2.9565 2.0676 1.7737 1.7737 1.0111 1.0111 0.7352 0.7352
0.7900 0.7900 0.6204 0.5845 0.5845 0.3479 0.3479 0.4065 0.3748 0.1335
0.3088 0.2971 0.2457 0.2457 0.2316 0.2073 0.1858 0.1882 0.1663 0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.59107336
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399595.05993435
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.58389358
PAW double counting = 61791.30563863 -60169.18302692
entropy T*S EENTRO = 0.00373471
eigenvalues EBANDS = -2280.66869068
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.97748717 eV
energy without entropy = -415.98122188 energy(sigma->0) = -415.97873207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14496
total energy-change (2. order) : 0.1941316E+00 (-0.6364485E-02)
number of electron 674.0000014 magnetization 0.6625778
augmentation part 200.0029502 magnetization 0.8226151
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.527951 electrons x Angstroem
Tr[quadrupol] -14413.060638
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008154 eV
added-field ion interaction -11.114728 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35027E+00 rms(broyden)= 0.35026E+00
rms(prec ) = 0.42138E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3180
17.8654 3.0286 3.0286 2.0170 1.8302 1.8302 1.0214 1.0214 0.8489 0.8489
0.7362 0.7362 0.6745 0.6150 0.6150 0.4646 0.3479 0.3479 0.3724 0.1335
0.3189 0.2990 0.2557 0.2430 0.2314 0.2073 0.2138 0.1858 0.1882 0.1663
0.1663
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.52930314
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399600.64758288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.70038028
PAW double counting = 61782.43700996 -60160.54128203
entropy T*S EENTRO = 0.00614484
eigenvalues EBANDS = -2272.71715334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.78335554 eV
energy without entropy = -415.78950038 energy(sigma->0) = -415.78540382
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13196
total energy-change (2. order) :-0.1293377E-01 (-0.3914659E-02)
number of electron 674.0000014 magnetization 1.5826218
augmentation part 200.0187279 magnetization 1.8720486
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.569824 electrons x Angstroem
Tr[quadrupol] -14413.206267
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009499 eV
added-field ion interaction -11.996256 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29377E+00 rms(broyden)= 0.29376E+00
rms(prec ) = 0.34704E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3237
18.0962 3.2265 3.2265 1.9343 1.9343 1.8289 1.1928 1.1928 0.8506 0.8506
0.7351 0.7351 0.7538 0.6408 0.6408 0.5012 0.3479 0.3479 0.3906 0.3624
0.1335 0.3223 0.2965 0.2557 0.2437 0.2316 0.2073 0.1858 0.1882 0.1664
0.1664 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.64643107
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399597.35035801
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.61384988
PAW double counting = 61794.06054386 -60172.35704920
entropy T*S EENTRO = 0.00564842
eigenvalues EBANDS = -2274.86517983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.79628931 eV
energy without entropy = -415.80193773 energy(sigma->0) = -415.79817212
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13653
total energy-change (2. order) :-0.6730723E+00 (-0.6162411E-02)
number of electron 674.0000014 magnetization 2.2964072
augmentation part 200.0183519 magnetization 2.3228556
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.561132 electrons x Angstroem
Tr[quadrupol] -14412.540432
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009212 eV
added-field ion interaction -11.813279 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20824E+00 rms(broyden)= 0.20824E+00
rms(prec ) = 0.23962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
19.2594 3.2377 3.2377 2.1196 2.1196 1.4568 1.4568 1.4395 0.8490 0.8490
0.7348 0.7348 0.6540 0.6540 0.6665 0.5424 0.5424 0.3479 0.3479 0.3592
0.3592 0.1335 0.3058 0.2923 0.2485 0.2449 0.2316 0.2073 0.1858 0.1882
0.1663 0.1663 0.1698
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.82969517
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399581.54520728
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87593180
PAW double counting = 61833.39708179 -60211.96185429
entropy T*S EENTRO = 0.00508327
eigenvalues EBANDS = -2290.51991658
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.46936164 eV
energy without entropy = -416.47444491 energy(sigma->0) = -416.47105606
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12365
total energy-change (2. order) :-0.4447914E+00 (-0.2381840E-02)
number of electron 674.0000014 magnetization 1.8595968
augmentation part 200.0345997 magnetization 1.6876326
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.510347 electrons x Angstroem
Tr[quadrupol] -14411.674322
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007620 eV
added-field ion interaction -10.744124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17972E+00 rms(broyden)= 0.17971E+00
rms(prec ) = 0.21001E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3594
20.5092 3.0751 3.0751 2.2367 2.2367 1.5369 1.5369 1.3633 0.8629 0.8629
0.7347 0.7347 0.6918 0.6918 0.5877 0.5877 0.5939 0.3479 0.3479 0.3785
0.3785 0.1335 0.3220 0.3041 0.2882 0.2446 0.2446 0.2315 0.2073 0.1858
0.1882 0.1663 0.1663 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.90044256
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399559.84090957
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34737747
PAW double counting = 61857.36859507 -60236.09748437
entropy T*S EENTRO = 0.00382709
eigenvalues EBANDS = -2313.04582584
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.91415308 eV
energy without entropy = -416.91798016 energy(sigma->0) = -416.91542877
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11004
total energy-change (2. order) :-0.1511311E+00 (-0.9935237E-03)
number of electron 674.0000014 magnetization 1.5939733
augmentation part 200.0654355 magnetization 1.4995103
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.467652 electrons x Angstroem
Tr[quadrupol] -14411.217628
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006398 eV
added-field ion interaction -9.845276 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17856E+00 rms(broyden)= 0.17856E+00
rms(prec ) = 0.22776E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3761
21.5863 2.9188 2.9188 2.3979 2.3979 1.5517 1.5517 1.3879 0.9350 0.9350
0.7351 0.7351 0.7698 0.7698 0.6221 0.6221 0.5607 0.5238 0.3479 0.3479
0.3728 0.3728 0.1335 0.3146 0.2974 0.2617 0.2316 0.2413 0.2413 0.2073
0.1858 0.1882 0.1662 0.1662 0.1681
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.80051145
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399543.09160383
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09941665
PAW double counting = 61857.83226759 -60236.63109711
entropy T*S EENTRO = 0.00378891
eigenvalues EBANDS = -2330.52839235
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.06528418 eV
energy without entropy = -417.06907310 energy(sigma->0) = -417.06654715
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10823
total energy-change (2. order) :-0.7918231E-02 (-0.7367607E-03)
number of electron 674.0000014 magnetization 1.6137562
augmentation part 200.0886903 magnetization 1.5573802
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -0.427341 electrons x Angstroem
Tr[quadrupol] -14410.653780
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005343 eV
added-field ion interaction -8.996615 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17646E+00 rms(broyden)= 0.17645E+00
rms(prec ) = 0.23096E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3637
21.8785 2.8885 2.8885 2.4789 2.4789 1.5551 1.5551 1.4427 0.9908 0.9908
0.7352 0.7352 0.8015 0.8015 0.6345 0.6345 0.5536 0.5536 0.3479 0.3479
0.3823 0.3823 0.1335 0.3204 0.2991 0.2761 0.2452 0.2452 0.2316 0.2073
0.1858 0.1882 0.2015 0.1662 0.1662 0.1682
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.65022801
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399526.42555117
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.00664633
PAW double counting = 61859.96117831 -60238.81124132
entropy T*S EENTRO = 0.00260787
eigenvalues EBANDS = -2347.90689496
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07320241 eV
energy without entropy = -417.07581029 energy(sigma->0) = -417.07407170
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10722
total energy-change (2. order) : 0.2951521E-02 (-0.5088403E-03)
number of electron 674.0000014 magnetization 1.8422936
augmentation part 200.1022733 magnetization 1.7563897
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.400157 electrons x Angstroem
Tr[quadrupol] -14409.549958
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004685 eV
added-field ion interaction -19.169650 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14553E+00 rms(broyden)= 0.14553E+00
rms(prec ) = 0.19033E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3475
21.7891 2.8910 2.8910 2.4517 2.4517 1.6168 1.6168 1.5520 1.0493 1.0493
0.7353 0.7353 0.8283 0.8283 0.6670 0.6670 0.5522 0.5522 0.5249 0.3479
0.3479 0.3654 0.3654 0.1335 0.3137 0.2978 0.2682 0.2315 0.2424 0.2424
0.2073 0.1858 0.1882 0.1663 0.1663 0.1674 0.1706
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.47785178
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399509.61409658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.93567850
PAW double counting = 61864.92466950 -60243.80859424
entropy T*S EENTRO = 0.00271216
eigenvalues EBANDS = -2354.43829651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.07025089 eV
energy without entropy = -417.07296305 energy(sigma->0) = -417.07115494
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11190
total energy-change (2. order) :-0.7778335E-01 (-0.6093179E-03)
number of electron 674.0000014 magnetization 2.1481029
augmentation part 200.1141448 magnetization 1.9789145
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.349486 electrons x Angstroem
Tr[quadrupol] -14408.864856
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003573 eV
added-field ion interaction -12.571271 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12463E+00 rms(broyden)= 0.12462E+00
rms(prec ) = 0.16048E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3365
21.5932 2.8382 2.8382 2.4352 1.9548 1.9548 1.9459 1.9459 1.0578 1.0578
0.8889 0.8889 0.7350 0.7350 0.6969 0.6969 0.6108 0.6108 0.5466 0.3479
0.3479 0.3836 0.3579 0.3579 0.3079 0.2948 0.1335 0.2617 0.2315 0.2411
0.2411 0.2073 0.1858 0.1882 0.1686 0.1662 0.1662 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.07734179
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399488.38427544
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.78974530
PAW double counting = 61871.30006302 -60250.18748304
entropy T*S EENTRO = 0.00215350
eigenvalues EBANDS = -2382.19540387
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.14803424 eV
energy without entropy = -417.15018774 energy(sigma->0) = -417.14875207
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12473
total energy-change (2. order) :-0.8473468E-01 (-0.1402582E-02)
number of electron 674.0000014 magnetization 1.8646903
augmentation part 200.1322202 magnetization 1.5657847
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.250666 electrons x Angstroem
Tr[quadrupol] -14406.845826
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001838 eV
added-field ion interaction -12.756126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86785E-01 rms(broyden)= 0.86781E-01
rms(prec ) = 0.99930E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3432
21.7673 2.7826 2.7826 2.7935 2.4516 2.4516 1.7046 1.7046 1.1206 1.1206
0.8954 0.8954 0.7349 0.7349 0.6735 0.6735 0.6294 0.6294 0.5525 0.5525
0.3479 0.3479 0.3787 0.3787 0.3249 0.3069 0.2938 0.1335 0.2619 0.2316
0.2413 0.2413 0.2073 0.1858 0.1882 0.1686 0.1663 0.1663 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.89422202
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399446.68879211
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.59288229
PAW double counting = 61879.76304863 -60258.60396587
entropy T*S EENTRO = 0.00221719
eigenvalues EBANDS = -2423.64220556
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.23276891 eV
energy without entropy = -417.23498610 energy(sigma->0) = -417.23350798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11629
total energy-change (2. order) :-0.1262360E+00 (-0.6934131E-03)
number of electron 674.0000014 magnetization 1.3899429
augmentation part 200.1533786 magnetization 1.1123432
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.177640 electrons x Angstroem
Tr[quadrupol] -14405.529359
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000923 eV
added-field ion interaction -9.569932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55730E-01 rms(broyden)= 0.55727E-01
rms(prec ) = 0.57915E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3498
22.0241 2.7800 2.7800 3.0421 2.6887 2.6887 1.6421 1.6421 1.2241 1.2241
0.9064 0.9064 0.7350 0.7350 0.7067 0.7067 0.6421 0.6421 0.5930 0.5930
0.3479 0.3479 0.4141 0.3679 0.3529 0.3175 0.1335 0.2987 0.2896 0.2604
0.2315 0.2412 0.2412 0.2073 0.1858 0.1882 0.1686 0.1663 0.1663 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.08133091
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399414.85405790
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.37596882
PAW double counting = 61885.71362653 -60264.56274705
entropy T*S EENTRO = 0.00216044
eigenvalues EBANDS = -2458.56511116
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.35900491 eV
energy without entropy = -417.36116535 energy(sigma->0) = -417.35972506
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11277
total energy-change (2. order) :-0.8557734E-01 (-0.5173118E-03)
number of electron 674.0000014 magnetization 1.2080942
augmentation part 200.1753920 magnetization 1.0073784
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.113939 electrons x Angstroem
Tr[quadrupol] -14404.484906
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000380 eV
added-field ion interaction -5.458294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40340E-01 rms(broyden)= 0.40337E-01
rms(prec ) = 0.44073E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3487
22.1066 3.3148 2.7797 2.7797 2.7778 2.7778 1.5366 1.5366 1.4195 1.4195
0.8961 0.8961 0.7350 0.7350 0.7370 0.7370 0.6493 0.6493 0.6224 0.6224
0.5545 0.3479 0.3479 0.3731 0.3731 0.3479 0.1335 0.3069 0.2959 0.2702
0.2571 0.2316 0.2411 0.2411 0.2073 0.1858 0.1882 0.1686 0.1663 0.1663
0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.19351239
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399387.86062930
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.21558072
PAW double counting = 61892.05000450 -60270.94580390
entropy T*S EENTRO = 0.00178821
eigenvalues EBANDS = -2489.54885938
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44458225 eV
energy without entropy = -417.44637046 energy(sigma->0) = -417.44517832
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10865
total energy-change (2. order) :-0.6547692E-03 (-0.2763528E-03)
number of electron 674.0000014 magnetization 0.9489667
augmentation part 200.1864811 magnetization 0.7740435
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.067910 electrons x Angstroem
Tr[quadrupol] -14403.723925
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000135 eV
added-field ion interaction -2.848031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39038E-01 rms(broyden)= 0.39037E-01
rms(prec ) = 0.43257E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3690
22.1735 4.3707 2.7936 2.7936 2.7718 2.7718 2.0663 1.4821 1.4821 1.2610
0.9151 0.9151 0.7349 0.7349 0.7575 0.7575 0.6667 0.6667 0.7081 0.7081
0.5913 0.3479 0.3479 0.4078 0.3691 0.3691 0.3267 0.3068 0.2949 0.1335
0.2625 0.2316 0.2475 0.2413 0.2413 0.2073 0.1858 0.1882 0.1686 0.1663
0.1663 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.80402014
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399370.09003829
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.17522612
PAW double counting = 61898.60040400 -60277.54486489
entropy T*S EENTRO = 0.00169399
eigenvalues EBANDS = -2509.84150259
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44523702 eV
energy without entropy = -417.44693101 energy(sigma->0) = -417.44580169
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12440
total energy-change (2. order) :-0.6415884E-02 (-0.8657598E-03)
number of electron 674.0000014 magnetization 0.4887134
augmentation part 200.2021631 magnetization 0.3447028
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.018097 electrons x Angstroem
Tr[quadrupol] -14402.183994
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction 0.704969 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40740E-01 rms(broyden)= 0.40738E-01
rms(prec ) = 0.45427E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4225
22.4799 6.6737 2.8199 2.8199 2.6766 2.6766 2.3199 1.5547 1.5547 1.1387
1.1387 0.9319 0.9319 0.7350 0.7350 0.7691 0.7691 0.6583 0.6583 0.6222
0.6222 0.5593 0.3479 0.3479 0.3948 0.3606 0.3606 0.1335 0.3143 0.3056
0.2923 0.2615 0.2316 0.2417 0.2417 0.2403 0.2073 0.1858 0.1882 0.1686
0.1663 0.1663 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.35714547
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399336.71333695
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.10975390
PAW double counting = 61912.57832453 -60291.62123701
entropy T*S EENTRO = 0.00121127
eigenvalues EBANDS = -2546.61333863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45165291 eV
energy without entropy = -417.45286417 energy(sigma->0) = -417.45205666
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12171
total energy-change (2. order) :-0.1400049E+00 (-0.7643887E-03)
number of electron 674.0000014 magnetization 0.1205304
augmentation part 200.2103923 magnetization 0.0572205
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.075687 electrons x Angstroem
Tr[quadrupol] -14401.198895
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction 5.658239 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33860E-01 rms(broyden)= 0.33858E-01
rms(prec ) = 0.36839E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4516
22.8117 8.0965 2.8235 2.8235 2.7950 2.7950 2.1952 1.5785 1.5785 1.2195
1.2195 0.9263 0.9263 0.7350 0.7350 0.8491 0.8491 0.6532 0.6532 0.6328
0.6328 0.5790 0.3479 0.3479 0.4605 0.3702 0.3702 0.3583 0.1335 0.3141
0.3027 0.2926 0.2615 0.2073 0.2316 0.2418 0.2418 0.2396 0.1858 0.1882
0.1686 0.1663 0.1663 0.1645
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.31025689
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399313.19883961
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.93317791
PAW double counting = 61919.11798499 -60298.22530075
entropy T*S EENTRO = 0.00087527
eigenvalues EBANDS = -2574.97963701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59165781 eV
energy without entropy = -417.59253308 energy(sigma->0) = -417.59194957
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11361
total energy-change (2. order) :-0.1104432E+00 (-0.3653443E-03)
number of electron 674.0000014 magnetization -0.1860311
augmentation part 200.2114945 magnetization -0.1779498
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.082505 electrons x Angstroem
Tr[quadrupol] -14400.803284
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000199 eV
added-field ion interaction 4.444742 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27519E-01 rms(broyden)= 0.27518E-01
rms(prec ) = 0.30318E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4421
23.2517 6.1428 2.8963 2.8963 2.6735 2.6735 1.5434 1.5434 1.1594 1.1594
0.8983 0.8983 0.8281 0.6508 0.6508 0.6432 0.6432 0.5750 0.4317 0.4317
0.4025 0.3574 0.3574 0.3469 0.1562 0.1646 0.1718 0.1718 0.1679 0.1976
0.1882 0.3247 0.3046 0.2968 0.2701 0.2657 0.2269 0.2417 0.2417 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.09672854
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399305.99960364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81472315
PAW double counting = 61917.37747811 -60296.49585667
entropy T*S EENTRO = 0.00083096
eigenvalues EBANDS = -2580.94622601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70210105 eV
energy without entropy = -417.70293201 energy(sigma->0) = -417.70237803
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11657
total energy-change (2. order) : 0.1046986E-01 (-0.3488416E-03)
number of electron 674.0000014 magnetization -0.0396599
augmentation part 200.1975886 magnetization 0.0457729
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.012657 electrons x Angstroem
Tr[quadrupol] -14401.556490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000005 eV
added-field ion interaction 0.568594 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19755E-01 rms(broyden)= 0.19752E-01
rms(prec ) = 0.20317E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4415
22.8822 7.1904 2.9044 2.9044 2.7008 2.3750 1.6145 1.6145 1.4466 1.0462
1.0462 0.9022 0.9022 0.6632 0.6632 0.6116 0.6116 0.6080 0.4407 0.4407
0.5150 0.3830 0.3591 0.3591 0.1589 0.1646 0.1693 0.1673 0.1788 0.1882
0.3288 0.3089 0.2985 0.2844 0.2129 0.2406 0.2406 0.2568 0.2314 0.2464
0.2398
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.22077499
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399325.05319075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.86775438
PAW double counting = 61904.03091990 -60283.07812417
entropy T*S EENTRO = 0.00125488
eigenvalues EBANDS = -2558.13084491
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.69163118 eV
energy without entropy = -417.69288606 energy(sigma->0) = -417.69204948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10596
total energy-change (2. order) :-0.2262835E-01 (-0.7407423E-04)
number of electron 674.0000014 magnetization 0.0127389
augmentation part 200.1929339 magnetization 0.0603451
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.015440 electrons x Angstroem
Tr[quadrupol] -14401.377711
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000007 eV
added-field ion interaction 0.647528 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12155E-01 rms(broyden)= 0.12155E-01
rms(prec ) = 0.13057E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4545
22.7680 8.1800 2.8990 2.8990 2.8274 2.1267 2.1267 1.5587 1.5587 1.1170
1.1170 0.9074 0.9074 0.6643 0.6643 0.6411 0.6411 0.6161 0.5782 0.4263
0.4263 0.4174 0.3787 0.3591 0.3591 0.3151 0.3010 0.2938 0.2938 0.1591
0.1646 0.1673 0.1693 0.1785 0.1882 0.2081 0.2653 0.2653 0.2290 0.2423
0.2423 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.29970726
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399322.72168671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.85615747
PAW double counting = 61905.88826712 -60284.91933887
entropy T*S EENTRO = 0.00122588
eigenvalues EBANDS = -2560.56841620
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.71425954 eV
energy without entropy = -417.71548541 energy(sigma->0) = -417.71466816
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10806
total energy-change (2. order) :-0.2506668E-01 (-0.6237016E-04)
number of electron 674.0000014 magnetization -0.0669503
augmentation part 200.1879198 magnetization -0.0365254
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.011559 electrons x Angstroem
Tr[quadrupol] -14401.286160
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction 0.450259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.92197E-02 rms(broyden)= 0.92194E-02
rms(prec ) = 0.10544E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4544
22.9474 8.5292 2.8943 2.8943 2.8588 2.3197 2.3197 1.5054 1.5054 1.1111
1.1111 0.8991 0.8991 0.8311 0.6642 0.6642 0.6433 0.6025 0.6025 0.5425
0.4144 0.4144 0.3911 0.3607 0.3607 0.3373 0.1594 0.1646 0.1673 0.1691
0.1788 0.1882 0.2065 0.3154 0.3050 0.3002 0.2662 0.2662 0.2726 0.2290
0.2431 0.2431 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.10244059
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399321.92504545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.83960859
PAW double counting = 61906.67075444 -60285.68601446
entropy T*S EENTRO = 0.00122042
eigenvalues EBANDS = -2561.19211486
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73932622 eV
energy without entropy = -417.74054664 energy(sigma->0) = -417.73973303
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10490
total energy-change (2. order) :-0.2471176E-01 (-0.2593506E-04)
number of electron 674.0000014 magnetization -0.1160556
augmentation part 200.1881889 magnetization -0.0737252
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.003533 electrons x Angstroem
Tr[quadrupol] -14401.286923
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.137644 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.94841E-02 rms(broyden)= 0.94839E-02
rms(prec ) = 0.11246E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4547
23.0345 8.9339 2.8850 2.8850 2.8640 2.4154 2.4154 1.5000 1.5000 1.1479
1.0923 1.0923 0.8993 0.8993 0.6732 0.6732 0.6699 0.6105 0.6105 0.4657
0.4657 0.4890 0.4890 0.3776 0.3600 0.3600 0.1494 0.1646 0.1715 0.1698
0.1674 0.1882 0.1952 0.3203 0.3119 0.3032 0.3000 0.2701 0.2701 0.2635
0.2272 0.2420 0.2420 0.2397
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.78982929
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399322.13309031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81357496
PAW double counting = 61905.27007032 -60284.28074266
entropy T*S EENTRO = 0.00131556
eigenvalues EBANDS = -2560.67481965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76403797 eV
energy without entropy = -417.76535353 energy(sigma->0) = -417.76447649
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10564
total energy-change (2. order) :-0.3227722E-01 (-0.2189100E-04)
number of electron 674.0000014 magnetization -0.0360402
augmentation part 200.1889334 magnetization 0.0109579
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.006257 electrons x Angstroem
Tr[quadrupol] -14401.300851
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.243735 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11424E-01 rms(broyden)= 0.11424E-01
rms(prec ) = 0.14550E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3235
16.9078 7.6902 2.9486 2.9486 2.4122 2.2494 2.2494 1.3203 1.2505 0.9058
0.9058 0.9130 0.8702 0.8702 0.8144 0.5563 0.5563 0.5643 0.5643 0.0951
0.4162 0.3864 0.3764 0.1677 0.1653 0.1645 0.1835 0.1889 0.2019 0.3350
0.3262 0.3054 0.2972 0.2972 0.2949 0.2658 0.2512 0.2405 0.2405 0.2419
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.40845000
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399322.65805233
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.77922759
PAW double counting = 61903.86101483 -60282.87183139
entropy T*S EENTRO = 0.00133842
eigenvalues EBANDS = -2559.76628682
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79631519 eV
energy without entropy = -417.79765361 energy(sigma->0) = -417.79676133
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10962
total energy-change (2. order) :-0.2359867E-01 (-0.1682025E-04)
number of electron 674.0000014 magnetization -0.0059751
augmentation part 200.1880640 magnetization 0.0181158
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.009461 electrons x Angstroem
Tr[quadrupol] -14401.282873
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000003 eV
added-field ion interaction -0.396795 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63622E-02 rms(broyden)= 0.63619E-02
rms(prec ) = 0.76911E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3258
17.0920 7.9158 2.9536 2.9536 2.4282 2.2041 2.2041 1.6261 1.4715 0.9014
0.9014 0.9446 0.9045 0.9045 0.8464 0.5889 0.5889 0.5595 0.5550 0.0948
0.4270 0.4105 0.3819 0.3672 0.1645 0.1653 0.1677 0.1824 0.1888 0.2020
0.3334 0.2994 0.2994 0.3046 0.3046 0.2851 0.2651 0.2478 0.2413 0.2413
0.2410
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.25538814
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399323.10334212
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75835137
PAW double counting = 61903.54924852 -60282.56037525
entropy T*S EENTRO = 0.00133686
eigenvalues EBANDS = -2559.17034589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81991386 eV
energy without entropy = -417.82125072 energy(sigma->0) = -417.82035948
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10216
total energy-change (2. order) :-0.1841946E-01 (-0.1151593E-04)
number of electron 674.0000014 magnetization -0.0214431
augmentation part 200.1873519 magnetization -0.0090513
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.017209 electrons x Angstroem
Tr[quadrupol] -14401.304473
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000009 eV
added-field ion interaction -0.721731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58892E-02 rms(broyden)= 0.58890E-02
rms(prec ) = 0.84150E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3374
17.5342 8.0336 2.9430 2.9430 2.4266 2.3456 2.3456 2.0250 1.3841 1.0386
0.9154 0.9154 0.9362 0.9362 0.8446 0.5978 0.5978 0.5408 0.5408 0.5620
0.0935 0.4068 0.4068 0.3783 0.1677 0.1654 0.1645 0.1830 0.1889 0.2029
0.3539 0.3264 0.3033 0.3033 0.3015 0.3015 0.2840 0.2654 0.2400 0.2400
0.2423 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.93044669
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399324.07721443
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74207126
PAW double counting = 61903.43857614 -60282.45237839
entropy T*S EENTRO = 0.00131935
eigenvalues EBANDS = -2557.87097845
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.83833333 eV
energy without entropy = -417.83965268 energy(sigma->0) = -417.83877311
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8512
total energy-change (2. order) :-0.8751834E-02 (-0.5306467E-05)
number of electron 674.0000014 magnetization -0.0269037
augmentation part 200.1876308 magnetization -0.0148630
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.022651 electrons x Angstroem
Tr[quadrupol] -14401.341962
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000015 eV
added-field ion interaction -1.017525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35312E-02 rms(broyden)= 0.35310E-02
rms(prec ) = 0.47226E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3517
17.6103 8.5352 2.9696 2.9696 2.6464 2.6464 2.4088 2.0932 1.2114 1.2114
0.9101 0.9101 0.9179 0.9179 0.8492 0.7762 0.5763 0.5763 0.5587 0.5587
0.5511 0.0901 0.4080 0.3871 0.3762 0.1644 0.1652 0.1677 0.1784 0.1883
0.2023 0.3457 0.3224 0.3061 0.3061 0.2986 0.2986 0.2833 0.2629 0.2419
0.2419 0.2402 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.63464558
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399325.14073545
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73384694
PAW double counting = 61902.88347563 -60281.89973119
entropy T*S EENTRO = 0.00132188
eigenvalues EBANDS = -2556.50973306
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.84708516 eV
energy without entropy = -417.84840704 energy(sigma->0) = -417.84752579
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8061
total energy-change (2. order) :-0.3372548E-02 (-0.4146005E-05)
number of electron 674.0000014 magnetization -0.0113616
augmentation part 200.1875710 magnetization -0.0006408
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.026633 electrons x Angstroem
Tr[quadrupol] -14401.371669
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000021 eV
added-field ion interaction -1.196412 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23735E-02 rms(broyden)= 0.23731E-02
rms(prec ) = 0.25147E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3617
17.6081 9.1477 2.9741 2.9741 2.8188 2.8188 2.4413 2.0716 1.3029 1.3029
0.9186 0.9186 0.9339 0.9339 0.8858 0.8858 0.6267 0.6267 0.5501 0.5501
0.5614 0.0828 0.4103 0.3997 0.3864 0.1644 0.1652 0.1677 0.1766 0.2018
0.1882 0.3533 0.3366 0.3182 0.3182 0.3048 0.2855 0.2776 0.2936 0.2630
0.2419 0.2419 0.2403 0.2436
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.45575268
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399325.95102475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73118907
PAW double counting = 61902.46990542 -60281.48623428
entropy T*S EENTRO = 0.00132356
eigenvalues EBANDS = -2555.52119391
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85045771 eV
energy without entropy = -417.85178127 energy(sigma->0) = -417.85089890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7620
total energy-change (2. order) :-0.1554881E-02 (-0.2893867E-05)
number of electron 674.0000014 magnetization 0.0047815
augmentation part 200.1870757 magnetization 0.0103993
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.029560 electrons x Angstroem
Tr[quadrupol] -14401.399810
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000026 eV
added-field ion interaction -1.327906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23842E-02 rms(broyden)= 0.23840E-02
rms(prec ) = 0.30578E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2515
12.9476 8.8316 2.2459 2.2459 2.8351 2.8351 1.8959 1.6272 1.6272 1.1775
0.8701 0.8701 0.8067 0.6434 0.6434 0.6472 0.6472 0.0514 0.5529 0.5059
0.4596 0.4020 0.3687 0.3687 0.3567 0.1885 0.1706 0.1676 0.1642 0.1652
0.3294 0.3151 0.3022 0.2898 0.2737 0.2609 0.2463 0.2392 0.2414 0.2435
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.32425385
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399326.82487179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73206908
PAW double counting = 61902.50199309 -60281.51767955
entropy T*S EENTRO = 0.00131905
eigenvalues EBANDS = -2554.51892082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85201259 eV
energy without entropy = -417.85333164 energy(sigma->0) = -417.85245227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6971
total energy-change (2. order) :-0.6489477E-03 (-0.1674680E-05)
number of electron 674.0000014 magnetization 0.0122720
augmentation part 200.1867416 magnetization 0.0130206
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.031621 electrons x Angstroem
Tr[quadrupol] -14401.428379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000029 eV
added-field ion interaction -1.231757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15194E-02 rms(broyden)= 0.15191E-02
rms(prec ) = 0.20252E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2541
12.9837 9.1372 3.0359 2.2512 2.2512 2.7365 2.0295 1.7298 1.7298 1.1842
0.8885 0.8885 0.8189 0.6803 0.6803 0.6358 0.6358 0.0456 0.5389 0.5389
0.5050 0.4015 0.4015 0.3745 0.3745 0.3565 0.1883 0.1705 0.1676 0.1642
0.1652 0.3163 0.3163 0.3008 0.2895 0.2730 0.2609 0.2393 0.2452 0.2415
0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.42039943
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399327.48595547
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73365237
PAW double counting = 61902.64325446 -60281.65784207
entropy T*S EENTRO = 0.00131016
eigenvalues EBANDS = -2553.95730493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85266154 eV
energy without entropy = -417.85397170 energy(sigma->0) = -417.85309826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6534
total energy-change (2. order) :-0.3125423E-03 (-0.6239999E-06)
number of electron 674.0000014 magnetization 0.0074609
augmentation part 200.1865825 magnetization 0.0058420
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.032616 electrons x Angstroem
Tr[quadrupol] -14401.430395
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000031 eV
added-field ion interaction -1.367836 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82503E-03 rms(broyden)= 0.82457E-03
rms(prec ) = 0.89908E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2554
13.2727 9.1347 3.2203 2.2397 2.2397 2.7397 2.1552 1.7509 1.7509 1.1848
0.9017 0.9017 0.8170 0.6724 0.6724 0.6728 0.6728 0.6742 0.0618 0.5448
0.5448 0.4896 0.4011 0.3559 0.3559 0.3715 0.3581 0.1886 0.1711 0.1642
0.1676 0.1655 0.3166 0.3113 0.2980 0.2899 0.2687 0.2606 0.2392 0.2417
0.2451 0.2440
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.28431841
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399327.76810020
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73442110
PAW double counting = 61902.75840014 -60281.77241860
entropy T*S EENTRO = 0.00130267
eigenvalues EBANDS = -2553.54072210
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85297408 eV
energy without entropy = -417.85427675 energy(sigma->0) = -417.85340830
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4922
total energy-change (2. order) :-0.2882079E-03 (-0.2128211E-06)
number of electron 674.0000014 magnetization -0.0012403
augmentation part 200.1865951 magnetization -0.0020850
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.033300 electrons x Angstroem
Tr[quadrupol] -14401.420629
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000032 eV
added-field ion interaction -1.694622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.91704E-03 rms(broyden)= 0.91671E-03
rms(prec ) = 0.11937E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2604
13.7536 9.2696 3.5421 2.1687 2.1687 2.6816 2.1969 1.7527 1.7527 1.1839
0.9576 0.9576 0.8816 0.8010 0.6679 0.6679 0.6538 0.6538 0.5535 0.5535
0.0627 0.5048 0.4051 0.4051 0.3976 0.3795 0.3576 0.1885 0.1720 0.1644
0.1656 0.1677 0.3275 0.3122 0.3004 0.2917 0.2778 0.2687 0.2605 0.2391
0.2441 0.2441 0.2417
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.95753152
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399327.93358263
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73463976
PAW double counting = 61902.80920556 -60281.82331582
entropy T*S EENTRO = 0.00129888
eigenvalues EBANDS = -2553.04886408
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85326229 eV
energy without entropy = -417.85456117 energy(sigma->0) = -417.85369525
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5202
total energy-change (2. order) :-0.2808903E-03 (-0.1587160E-06)
number of electron 674.0000014 magnetization -0.0064838
augmentation part 200.1866425 magnetization -0.0054922
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.033901 electrons x Angstroem
Tr[quadrupol] -14401.417013
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000034 eV
added-field ion interaction -1.927491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89501E-03 rms(broyden)= 0.89469E-03
rms(prec ) = 0.12506E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2841
14.4206 9.4623 4.0603 2.1362 2.1362 2.5314 2.2070 1.7776 1.7776 1.4552
1.1210 1.0068 0.8733 0.8137 0.7078 0.7078 0.6228 0.6228 0.6550 0.5545
0.5545 0.0598 0.5074 0.4259 0.3861 0.3861 0.1884 0.1719 0.1677 0.1644
0.1655 0.3577 0.3430 0.3122 0.3163 0.3003 0.2903 0.2694 0.2606 0.2557
0.2390 0.2449 0.2430 0.2418
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.72466108
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399328.11062430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73472156
PAW double counting = 61902.79972276 -60281.81406539
entropy T*S EENTRO = 0.00130738
eigenvalues EBANDS = -2552.63909078
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85354318 eV
energy without entropy = -417.85485056 energy(sigma->0) = -417.85397897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4389
total energy-change (2. order) :-0.1827727E-03 (-0.1165410E-06)
number of electron 674.0000014 magnetization -0.0047321
augmentation part 200.1866976 magnetization -0.0026912
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -0.034624 electrons x Angstroem
Tr[quadrupol] -14401.421441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000035 eV
added-field ion interaction -2.071866 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71075E-03 rms(broyden)= 0.71035E-03
rms(prec ) = 0.91822E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1296
10.8770 4.4977 4.0757 2.0946 2.0946 2.0808 2.0808 1.7458 1.7458 1.3747
1.1089 0.9167 0.9167 0.0460 0.7174 0.7174 0.6139 0.4887 0.4887 0.5715
0.5299 0.5299 0.1752 0.1671 0.1665 0.1644 0.3961 0.3686 0.3686 0.3448
0.3160 0.3073 0.3009 0.2924 0.2706 0.2616 0.2507 0.2384 0.2396 0.2420
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.58028488
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399328.36129053
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73487424
PAW double counting = 61902.70513785 -60281.71967370
entropy T*S EENTRO = 0.00131093
eigenvalues EBANDS = -2552.24419412
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85372595 eV
energy without entropy = -417.85503688 energy(sigma->0) = -417.85416293
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3164
total energy-change (2. order) :-0.4225684E-04 (-0.4602375E-07)
number of electron 674.0000014 magnetization -0.0000440
augmentation part 200.1866832 magnetization 0.0014637
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.035177 electrons x Angstroem
Tr[quadrupol] -14401.423609
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000036 eV
added-field ion interaction -2.209925 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51318E-03 rms(broyden)= 0.51264E-03
rms(prec ) = 0.66467E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1406
10.8864 4.7138 4.3359 2.1331 2.1331 2.1951 2.1951 1.7291 1.7291 1.4394
1.1099 0.9695 0.8551 0.8551 0.7469 0.7228 0.0505 0.6307 0.4962 0.4962
0.5481 0.5481 0.1767 0.1644 0.1669 0.1669 0.3992 0.3810 0.3671 0.3671
0.3402 0.3157 0.3068 0.3004 0.2925 0.2704 0.2617 0.2486 0.2384 0.2396
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.44222460
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399328.56977037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73521883
PAW double counting = 61902.65255568 -60281.66706564
entropy T*S EENTRO = 0.00131001
eigenvalues EBANDS = -2551.89806582
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85376821 eV
energy without entropy = -417.85507822 energy(sigma->0) = -417.85420488
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3465
total energy-change (2. order) :-0.3249592E-04 (-0.6977697E-07)
number of electron 674.0000014 magnetization -0.0006905
augmentation part 200.1866281 magnetization -0.0003654
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.035520 electrons x Angstroem
Tr[quadrupol] -14401.431694
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.231467 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23097E-03 rms(broyden)= 0.22977E-03
rms(prec ) = 0.28690E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1407
10.9890 4.4615 4.4615 2.1646 2.1646 2.5503 2.1064 1.7589 1.7589 1.5924
1.0797 1.0331 0.9095 0.9095 0.7111 0.7111 0.7438 0.0586 0.5021 0.5021
0.5518 0.5518 0.4252 0.1766 0.1644 0.1669 0.1669 0.3985 0.3720 0.3720
0.3578 0.3281 0.3099 0.3036 0.3036 0.2922 0.2703 0.2612 0.2491 0.2420
0.2397 0.2378
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.42068240
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399328.81896332
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73578209
PAW double counting = 61902.65515290 -60281.66970905
entropy T*S EENTRO = 0.00131078
eigenvalues EBANDS = -2551.62788100
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85380070 eV
energy without entropy = -417.85511148 energy(sigma->0) = -417.85423763
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3063
total energy-change (2. order) :-0.3750150E-04 (-0.4256150E-07)
number of electron 674.0000014 magnetization 0.0004363
augmentation part 200.1866419 magnetization 0.0008446
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.035594 electrons x Angstroem
Tr[quadrupol] -14401.435715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.236167 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16889E-03 rms(broyden)= 0.16725E-03
rms(prec ) = 0.19503E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1460
11.0105 4.5907 4.5907 3.0404 2.1118 2.1118 2.0041 1.8710 1.8710 1.6134
1.0898 1.0267 0.9184 0.9184 0.7806 0.7806 0.7481 0.0583 0.5866 0.5866
0.5115 0.5115 0.4741 0.1765 0.1644 0.1669 0.1669 0.3991 0.3693 0.3693
0.3745 0.3386 0.2156 0.3168 0.3072 0.3027 0.2924 0.2705 0.2636 0.2387
0.2419 0.2492 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41598146
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399328.93933873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73590763
PAW double counting = 61902.64254063 -60281.65723219
entropy T*S EENTRO = 0.00130952
eigenvalues EBANDS = -2551.50283102
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85383821 eV
energy without entropy = -417.85514772 energy(sigma->0) = -417.85427471
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2940
total energy-change (2. order) :-0.2740050E-04 (-0.3528383E-07)
number of electron 674.0000014 magnetization 0.0001816
augmentation part 200.1866165 magnetization 0.0002638
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.035671 electrons x Angstroem
Tr[quadrupol] -14401.438463
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.240986 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12613E-03 rms(broyden)= 0.12395E-03
rms(prec ) = 0.14881E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1488
11.0834 4.7139 4.7139 3.2664 2.0985 2.0985 1.9994 1.9039 1.9039 1.6409
1.1389 1.0224 1.0224 0.9049 0.9049 0.7343 0.7343 0.0627 0.6294 0.5136
0.5136 0.5626 0.5626 0.4177 0.1820 0.1744 0.1644 0.1665 0.1669 0.3953
0.3687 0.3687 0.3615 0.3318 0.3144 0.3060 0.3016 0.2924 0.2701 0.2625
0.2492 0.2386 0.2421 0.2426
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41116252
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399329.03818620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73613491
PAW double counting = 61902.64719347 -60281.66189610
entropy T*S EENTRO = 0.00131212
eigenvalues EBANDS = -2551.39941082
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85386561 eV
energy without entropy = -417.85517772 energy(sigma->0) = -417.85430298
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2767
total energy-change (2. order) :-0.1881831E-04 (-0.2547452E-07)
number of electron 674.0000014 magnetization 0.0004537
augmentation part 200.1866088 magnetization 0.0005342
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.035705 electrons x Angstroem
Tr[quadrupol] -14401.440361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.243119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11100E-03 rms(broyden)= 0.10852E-03
rms(prec ) = 0.14291E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1526
10.6211 5.4538 3.8434 2.9593 2.1160 1.9379 1.8546 1.8546 1.4474 1.1549
1.1549 0.9914 0.8534 0.8198 0.7179 0.6791 0.6791 0.0748 0.5772 0.5054
0.5054 0.4131 0.1646 0.1709 0.1694 0.1672 0.3844 0.3844 0.3650 0.3431
0.3253 0.3075 0.2976 0.2938 0.2741 0.2713 0.2395 0.2414 0.2404 0.2494
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40902936
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399329.10674464
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73624718
PAW double counting = 61902.64252688 -60281.65730271
entropy T*S EENTRO = 0.00130940
eigenvalues EBANDS = -2551.32877439
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85388442 eV
energy without entropy = -417.85519382 energy(sigma->0) = -417.85432089
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2570
total energy-change (2. order) :-0.1139643E-04 (-0.1576579E-07)
number of electron 674.0000014 magnetization 0.0003709
augmentation part 200.1865866 magnetization 0.0003510
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.035703 electrons x Angstroem
Tr[quadrupol] -14401.441420
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.242955 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80869E-04 rms(broyden)= 0.77432E-04
rms(prec ) = 0.10019E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1493
10.6455 5.5504 3.9991 2.9804 2.2079 1.9848 1.8611 1.8611 1.3686 1.3686
1.0751 1.0466 0.8020 0.8020 0.8198 0.7215 0.6638 0.5793 0.0724 0.5045
0.5045 0.4507 0.4107 0.1715 0.1646 0.1692 0.1672 0.3884 0.3637 0.3673
0.3292 0.3086 0.3160 0.2933 0.2865 0.2742 0.2711 0.2495 0.2388 0.2416
0.2403
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.40919366
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399329.15872027
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73637340
PAW double counting = 61902.64243901 -60281.65727480
entropy T*S EENTRO = 0.00131007
eigenvalues EBANDS = -2551.27704138
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85389582 eV
energy without entropy = -417.85520589 energy(sigma->0) = -417.85433251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2349
total energy-change (2. order) :-0.4421068E-05 (-0.8222170E-08)
number of electron 674.0000014 magnetization 0.0003709
augmentation part 200.1865866 magnetization 0.0003510
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.035667 electrons x Angstroem
Tr[quadrupol] -14401.441715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000037 eV
added-field ion interaction -2.240699 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.41144984
Ewald energy TEWEN = 349433.49919119
-Hartree energ DENC = -399329.17666237
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.73640324
PAW double counting = 61902.63647091 -60281.65133344
entropy T*S EENTRO = 0.00131054
eigenvalues EBANDS = -2551.26136347
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.85390024 eV
energy without entropy = -417.85521078 energy(sigma->0) = -417.85433709
--------------------------------------------------------------------------------------------------------
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 -73.8664 2 -73.8656 3 -73.8685 4 -73.8589 5 -73.8601
6 -73.8424 7 -73.8600 8 -73.8593 9 -73.8441 10 -73.8584
11 -73.8593 12 -73.8603 13 -73.8435 14 -73.8577 15 -73.8586
16 -73.8387 17 -74.3873 18 -74.3808 19 -74.3939 20 -74.3825
21 -74.3854 22 -74.3838 23 -74.3821 24 -74.3557 25 -74.3855
26 -74.3907 27 -74.3802 28 -74.3598 29 -74.3998 30 -74.3918
31 -74.3546 32 -74.3934 33 -74.3869 34 -74.3752 35 -74.3978
36 -74.3826 37 -74.3769 38 -74.3847 39 -74.3841 40 -74.3774
41 -74.3789 42 -74.3910 43 -74.3862 44 -74.3829 45 -74.3803
46 -74.3870 47 -74.3822 48 -74.3736 49 -73.9384 50 -73.8504
51 -74.1891 52 -73.8591 53 -73.8540 54 -73.8781 55 -73.8508
56 -73.8917 57 -73.8540 58 -73.8571 59 -73.8725 60 -73.8853
61 -73.8875 62 -73.8669 63 -73.8947 64 -73.8862 65 -41.1026
66 -40.8343 67 -39.7832 68 -40.6504 69 -77.6599 70 -77.1318
71 -76.2236 72 -76.3301 73 -94.5923
E-fermi : -0.2091 XC(G=0): -5.1749 alpha+bet : -5.3871
Fermi energy: -0.2091260843
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.2590 1.00000
2 -22.2050 1.00000
3 -21.4502 1.00000
4 -20.7222 1.00000
5 -10.3165 1.00000
6 -9.8488 1.00000
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319 -0.3485 1.00029
320 -0.3461 1.00037
321 -0.3389 1.00075
322 -0.2407 0.93343
323 -0.2312 0.83635
324 -0.1888 0.18506
325 -0.1854 0.14435
326 -0.1719 0.02575
327 -0.1694 0.01125
328 -0.1677 0.00321
329 -0.1670 -0.00020
330 -0.1653 -0.00712
331 -0.1626 -0.01642
332 -0.1603 -0.02256
333 -0.1591 -0.02525
334 -0.1560 -0.03049
335 -0.1362 -0.02948
336 -0.1173 -0.01310
337 -0.1149 -0.01140
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341 0.0508 -0.00000
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350 0.0932 -0.00000
351 0.0949 -0.00000
352 0.0985 -0.00000
353 0.2279 -0.00000
354 0.3568 -0.00000
355 0.3619 -0.00000
356 0.3741 -0.00000
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360 0.4900 -0.00000
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365 1.8477 0.00000
366 1.8506 0.00000
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368 1.8546 0.00000
369 1.8562 0.00000
370 1.8565 0.00000
371 2.1165 0.00000
372 2.1211 0.00000
373 2.1551 0.00000
374 2.1583 0.00000
375 2.1724 0.00000
376 2.1825 0.00000
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379 2.3311 0.00000
380 2.3763 0.00000
381 2.3795 0.00000
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383 2.3952 0.00000
384 2.4025 0.00000
385 2.4349 0.00000
386 2.5239 0.00000
387 2.5293 0.00000
388 2.5606 0.00000
389 2.8585 0.00000
390 2.8646 0.00000
391 2.8723 0.00000
392 3.4670 0.00000
393 3.4907 0.00000
394 3.4947 0.00000
395 3.5021 0.00000
396 3.5205 0.00000
397 3.5991 0.00000
398 4.1663 0.00000
399 4.2800 0.00000
400 4.3593 0.00000
401 4.4608 0.00000
402 4.4833 0.00000
403 4.5519 0.00000
404 4.7303 0.00000
405 5.1035 0.00000
406 5.2433 0.00000
407 5.3034 0.00000
408 5.3246 0.00000
409 5.3346 0.00000
410 5.3672 0.00000
411 5.3783 0.00000
412 5.4120 0.00000
413 5.4845 0.00000
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415 5.6921 0.00000
416 5.7845 0.00000
417 5.8561 0.00000
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420 5.9184 0.00000
421 5.9772 0.00000
422 6.0419 0.00000
423 6.1127 0.00000
424 6.2609 0.00000
425 6.3152 0.00000
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427 6.4022 0.00000
428 6.4379 0.00000
429 6.4505 0.00000
430 6.5415 0.00000
431 6.6622 0.00000
432 6.7956 0.00000
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soft charge-density along one line, spin component 1
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soft charge-density along one line, spin component 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.63186
E6 (eV) : -19.8837
E8 (eV) : -17.7481
% E8 : 47.16
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65219 1353.65219 1353.65219
Ewald 385063.03696384324.56075************ -200.87722 273.10696 137.64946
Hartree395259.37915394675.46721************ -79.94994 195.33396 175.78482
E(xc) -2990.73588 -2991.42120 -3010.48364 -0.48613 0.26771 -0.23632
Local ************************798376.47410 255.16212 -462.00235 -321.75160
n-local 308.84918 308.33023 244.36233 -0.43649 0.38123 -0.83649
augment 3336.05238 3337.28053 3450.46673 1.22194 -0.81497 0.45844
Kinetic 9852.70618 9858.96360 10173.15471 24.83863 -5.97847 9.49710
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.60287 -39.54145 -26.56327 0.00016 -0.01935 -0.03376
-------------------------------------------------------------------------------------
Total -64.95764 -65.85786 1.06673 -0.52693 0.27472 0.53163
in kB -33.65176 -34.11812 0.55263 -0.27298 0.14232 0.27542
external pressure = -22.41 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
11.086899950 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449960 9.601537020 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410100 0.000000000 0.000000000 0.034420552
length of vectors
11.086899950 11.086899955 29.052410100 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.284E+00 -.509E+00 0.286E+04 0.258E+00 0.529E+00 -.286E+04 0.269E-01 -.125E-01 -.104E+01 0.620E-03 -.432E-03 0.111E-02
0.151E+00 0.152E+01 0.286E+04 -.156E+00 -.145E+01 -.286E+04 0.380E-02 -.657E-01 -.107E+01 -.278E-03 -.125E-03 0.101E-02
0.311E+00 0.107E+01 0.286E+04 -.299E+00 -.103E+01 -.286E+04 -.139E-01 -.471E-01 -.104E+01 -.167E-03 0.268E-03 0.113E-02
0.218E+00 0.500E+00 0.286E+04 -.208E+00 -.488E+00 -.286E+04 -.763E-02 -.895E-02 -.108E+01 -.466E-03 0.160E-03 0.133E-02
0.654E+00 0.443E+00 0.286E+04 -.677E+00 -.418E+00 -.286E+04 0.213E-01 -.263E-01 -.105E+01 0.502E-03 -.232E-03 0.130E-02
0.112E+01 -.187E+00 0.286E+04 -.107E+01 0.159E+00 -.286E+04 -.557E-01 0.321E-01 -.105E+01 -.602E-03 0.269E-03 0.125E-02
0.932E+00 -.850E-01 0.286E+04 -.923E+00 0.599E-01 -.286E+04 -.133E-01 0.280E-01 -.104E+01 0.253E-03 0.189E-04 0.154E-02
0.116E+01 -.808E-01 0.286E+04 -.112E+01 0.789E-01 -.286E+04 -.464E-01 0.576E-02 -.105E+01 0.313E-03 -.190E-03 0.151E-02
0.834E+00 0.748E-01 0.286E+04 -.837E+00 -.694E-01 -.286E+04 -.162E-02 -.382E-02 -.952E+00 0.615E-03 -.668E-04 0.131E-02
0.216E+00 -.138E+01 0.106E+04 -.215E+00 0.136E+01 -.106E+04 0.688E-02 0.191E-01 -.453E+00 -.483E-03 0.471E-03 0.402E-02
-.909E+00 0.198E-01 0.106E+04 0.935E+00 -.191E-01 -.106E+04 -.211E-01 -.108E-01 -.428E+00 -.694E-03 0.693E-03 0.398E-02
-.185E+01 -.150E+01 0.105E+04 0.185E+01 0.151E+01 -.105E+04 0.758E-02 -.878E-02 -.453E+00 -.208E-03 0.162E-03 0.404E-02
0.450E+01 -.159E+01 0.105E+04 -.449E+01 0.158E+01 -.105E+04 -.130E-01 0.213E-01 -.436E+00 0.480E-03 0.201E-03 0.432E-02
-.846E+00 0.229E+01 0.106E+04 0.816E+00 -.227E+01 -.106E+04 0.352E-01 -.179E-01 -.443E+00 -.120E-03 0.542E-04 0.413E-02
0.231E+01 0.452E+01 0.105E+04 -.232E+01 -.450E+01 -.105E+04 0.117E-01 -.424E-01 -.439E+00 0.900E-03 -.282E-03 0.444E-02
0.948E+00 0.297E+00 0.106E+04 -.932E+00 -.259E+00 -.106E+04 -.173E-01 -.370E-01 -.427E+00 0.894E-03 -.611E-03 0.421E-02
0.185E+01 0.146E+01 0.105E+04 -.176E+01 -.141E+01 -.105E+04 -.951E-01 -.608E-01 -.496E+00 0.421E-03 -.675E-05 0.420E-02
-.300E+01 -.819E-01 0.106E+04 0.299E+01 0.106E+00 -.106E+04 0.666E-02 -.360E-01 -.440E+00 -.415E-03 0.190E-03 0.407E-02
-.305E+00 -.380E+01 0.106E+04 0.307E+00 0.378E+01 -.106E+04 -.729E-02 0.158E-01 -.467E+00 0.595E-03 -.581E-03 0.417E-02
-.559E+00 -.199E+01 0.106E+04 0.533E+00 0.198E+01 -.106E+04 0.420E-01 0.165E-01 -.416E+00 0.633E-03 -.270E-03 0.434E-02
0.181E+01 -.351E+01 0.106E+04 -.182E+01 0.344E+01 -.106E+04 0.111E-01 0.710E-01 -.466E+00 0.970E-04 -.301E-03 0.420E-02
-.244E+01 0.150E+01 0.106E+04 0.244E+01 -.148E+01 -.106E+04 0.906E-02 -.147E-02 -.489E+00 -.102E-02 0.468E-03 0.395E-02
-.552E-01 0.181E+01 0.106E+04 0.501E-01 -.179E+01 -.106E+04 -.601E-03 -.283E-01 -.452E+00 -.858E-03 0.133E-03 0.400E-02
-.179E+01 0.367E+01 0.106E+04 0.171E+01 -.364E+01 -.106E+04 0.848E-01 -.357E-01 -.468E+00 -.292E-03 0.193E-03 0.417E-02
-.138E+00 -.751E+00 0.106E+04 0.155E+00 0.770E+00 -.106E+04 -.320E-02 -.232E-01 -.442E+00 0.843E-04 -.512E-03 0.403E-02
0.431E+00 0.132E+02 -.757E+03 -.648E+00 -.131E+02 0.757E+03 0.229E+00 -.107E+00 0.145E+00 0.185E-03 -.615E-04 0.371E-02
0.111E+02 -.139E+02 -.771E+03 -.111E+02 0.138E+02 0.771E+03 0.252E-02 0.162E+00 0.224E+00 0.460E-03 -.283E-03 0.399E-02
0.169E+02 0.887E+01 -.788E+03 -.167E+02 -.872E+01 0.788E+03 -.271E+00 -.164E+00 0.735E-01 0.793E-03 -.352E-04 0.424E-02
0.724E+01 -.587E+01 -.779E+03 -.723E+01 0.587E+01 0.778E+03 -.207E-01 -.195E-03 0.435E+00 -.214E-04 0.288E-03 0.410E-02
-.286E+01 0.147E+02 -.773E+03 0.292E+01 -.146E+02 0.773E+03 -.505E-01 -.294E-01 0.518E+00 -.638E-03 0.252E-03 0.359E-02
-.712E+00 -.189E+00 -.786E+03 0.735E+00 0.194E+00 0.786E+03 -.197E-01 -.172E-02 0.465E+00 -.415E-03 0.306E-03 0.367E-02
0.406E+01 0.128E+02 -.777E+03 -.406E+01 -.128E+02 0.777E+03 -.394E-02 -.227E-02 0.432E+00 0.421E-03 -.107E-03 0.382E-02
0.498E+01 -.581E+01 -.778E+03 -.493E+01 0.582E+01 0.778E+03 -.472E-01 0.323E-02 0.518E+00 -.309E-03 -.833E-04 0.385E-02
-.106E+02 -.727E+01 -.776E+03 0.106E+02 0.726E+01 0.776E+03 0.393E-02 0.821E-02 0.462E+00 -.597E-03 0.352E-03 0.380E-02
-.140E+02 0.900E+01 -.752E+03 0.140E+02 -.907E+01 0.752E+03 -.199E-02 0.714E-01 0.516E+00 -.712E-03 0.451E-03 0.367E-02
-.765E+01 -.134E+02 -.747E+03 0.764E+01 0.135E+02 0.747E+03 0.184E-01 -.161E-01 0.401E+00 0.156E-03 -.195E-03 0.370E-02
-.236E+01 0.393E+01 -.776E+03 0.239E+01 -.397E+01 0.776E+03 -.284E-01 0.377E-01 0.523E+00 -.272E-03 0.484E-03 0.420E-02
-.515E+01 -.801E+01 -.781E+03 0.514E+01 0.800E+01 0.781E+03 0.247E-02 0.117E-01 0.458E+00 0.344E-03 -.278E-03 0.381E-02
0.261E+01 0.241E+01 -.781E+03 -.265E+01 -.238E+01 0.781E+03 0.421E-01 -.351E-01 0.514E+00 0.794E-03 -.405E-03 0.417E-02
0.812E+00 -.140E+02 -.770E+03 -.876E+00 0.140E+02 0.770E+03 0.656E-01 -.204E-01 0.538E+00 0.378E-03 -.683E-03 0.402E-02
-.384E+01 0.438E+01 -.788E+03 0.383E+01 -.439E+01 0.788E+03 0.996E-02 0.529E-02 0.379E+00 -.578E-03 -.852E-05 0.387E-02
-.388E+02 0.215E+02 -.242E+04 0.393E+02 -.216E+02 0.242E+04 -.531E+00 0.703E-01 0.120E+01 -.126E-03 0.139E-03 0.741E-03
0.466E+01 0.798E+02 -.256E+04 -.448E+01 -.801E+02 0.256E+04 -.185E+00 0.330E+00 0.986E+00 -.255E-03 0.267E-04 0.820E-03
0.592E+02 0.204E+02 -.244E+04 -.594E+02 -.205E+02 0.244E+04 0.944E-01 0.144E+00 0.210E+01 0.107E-03 -.119E-03 0.865E-03
-.320E+02 0.538E+02 -.260E+04 0.320E+02 -.539E+02 0.260E+04 -.196E-02 0.105E-01 0.680E+00 -.488E-03 0.242E-03 0.103E-02
0.107E+02 -.844E+02 -.253E+04 -.106E+02 0.848E+02 0.253E+04 -.181E+00 -.383E+00 0.828E+00 0.207E-03 -.256E-03 0.930E-03
0.494E+01 -.212E+02 -.263E+04 -.495E+01 0.212E+02 0.263E+04 0.116E-01 -.284E-02 0.931E+00 -.274E-04 -.378E-03 0.127E-02
0.431E+02 -.487E+02 -.259E+04 -.432E+02 0.489E+02 0.259E+04 0.133E+00 -.241E+00 0.744E+00 0.171E-04 -.202E-03 0.121E-02
0.149E+01 0.117E+02 -.263E+04 -.149E+01 -.117E+02 0.263E+04 -.948E-03 0.242E-01 0.953E+00 -.392E-03 0.682E-05 0.109E-02
0.327E+02 0.418E+02 -.260E+04 -.329E+02 -.422E+02 0.260E+04 0.182E+00 0.346E+00 0.120E+01 0.513E-03 -.302E-04 0.119E-02
0.369E+02 0.682E+01 -.260E+04 -.373E+02 -.681E+01 0.260E+04 0.370E+00 -.107E-01 0.108E+01 0.235E-03 0.170E-03 0.138E-02
-.637E+01 0.167E+02 -.263E+04 0.636E+01 -.167E+02 0.263E+04 0.154E-01 0.198E-02 0.974E+00 0.232E-03 0.149E-03 0.147E-02
-.540E+02 0.101E+02 -.258E+04 0.540E+02 -.101E+02 0.258E+04 -.386E-01 -.159E-01 0.810E+00 -.227E-03 0.419E-03 0.107E-02
-.559E+01 0.295E+01 -.263E+04 0.558E+01 -.301E+01 0.263E+04 0.249E-02 0.609E-01 0.991E+00 -.511E-04 0.459E-04 0.907E-03
-.449E+02 -.576E+02 -.257E+04 0.449E+02 0.576E+02 0.257E+04 0.185E-01 0.605E-01 0.516E+00 -.104E-04 0.470E-04 0.756E-03
-.744E+00 -.314E+02 -.262E+04 0.779E+00 0.313E+02 0.262E+04 -.362E-01 0.283E-01 0.968E+00 0.471E-03 -.348E-03 0.115E-02
-.104E+02 -.210E+02 -.262E+04 0.103E+02 0.210E+02 0.262E+04 0.344E-01 0.211E-02 0.983E+00 -.213E-03 0.937E-04 0.111E-02
-.492E+02 0.888E+02 -.279E+03 0.533E+02 -.956E+02 0.278E+03 -.410E+01 0.701E+01 0.943E+00 -.119E-04 -.225E-04 -.144E-03
-.490E+02 -.668E+02 -.256E+03 0.529E+02 0.724E+02 0.252E+03 -.386E+01 -.570E+01 0.377E+01 -.506E-05 0.605E-05 -.160E-03
-.347E+02 0.808E+00 -.315E+03 0.414E+02 -.503E+00 0.317E+03 -.681E+01 -.347E+00 -.172E+01 -.440E-04 -.148E-04 -.147E-03
0.534E+02 -.787E+02 -.326E+03 -.571E+02 0.860E+02 0.327E+03 0.358E+01 -.729E+01 -.162E+01 -.196E-04 -.236E-04 -.125E-03
0.345E+00 0.259E+02 -.171E+04 -.324E+02 -.199E+02 0.173E+04 0.320E+02 -.602E+01 -.209E+02 -.145E-03 -.536E-04 -.100E-02
0.142E+03 0.628E+02 -.187E+04 -.159E+03 -.100E+03 0.186E+04 0.172E+02 0.373E+02 0.470E+01 -.189E-03 -.972E-04 -.853E-03
-.318E+03 0.257E+02 -.142E+04 0.368E+03 -.260E+02 0.141E+04 -.487E+02 0.188E+00 0.112E+02 0.147E-03 -.589E-04 -.451E-03
0.141E+03 -.248E+03 -.141E+04 -.164E+03 0.292E+03 0.142E+04 0.227E+02 -.431E+02 -.126E+02 -.108E-03 0.123E-03 -.372E-03
0.973E+02 0.198E+03 -.146E+04 -.101E+03 -.204E+03 0.146E+04 0.359E+01 0.650E+01 -.173E+01 -.163E-04 -.799E-04 -.441E-03
-----------------------------------------------------------------------------------------------
-.156E+02 0.113E+02 0.191E+02 0.114E-12 -.227E-12 -.477E-11 0.156E+02 -.113E+02 -.192E+02 -.399E-03 -.213E-03 0.161E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08336 6.40060 29.03518 -0.003436 0.003949 -0.002904
9.69820 8.79972 29.03489 -0.000776 -0.001984 -0.006716
8.31301 6.40065 29.03501 0.003215 0.005670 -0.003551
6.92631 8.80079 29.03146 -0.002272 0.003290 -0.019940
12.46928 3.99917 29.03715 0.004792 0.001714 0.015292
11.08238 1.59884 29.03218 0.005255 0.007459 -0.010334
9.69817 3.99908 29.03197 0.001041 -0.002671 -0.015773
2.76821 1.59933 29.03684 0.000990 0.007226 0.008340
15.24133 8.80231 29.03239 -0.001068 -0.002598 -0.010305
13.85525 6.40109 29.03638 -0.001534 -0.004432 0.015778
12.47002 8.80068 29.03239 0.001683 0.002842 -0.011026
5.54073 6.40102 29.03582 -0.001420 -0.000616 0.010423
8.31394 1.59848 29.03209 -0.003112 0.004392 -0.012299
6.92732 3.99935 29.03591 -0.004288 0.002849 0.006848
5.54121 1.59852 29.03664 -0.005784 0.003574 0.011673
4.15435 3.99957 29.03499 -0.004532 0.001499 0.013301
12.46968 7.19746 2.27769 0.007325 -0.001176 -0.069912
11.08577 4.79997 2.27696 0.004577 -0.009436 -0.071664
9.69868 7.19904 2.28195 0.003475 -0.001716 -0.062503
2.77320 4.79567 2.28950 -0.009081 0.006896 -0.062123
11.08253 9.59957 2.27737 0.004379 -0.000819 -0.071220
4.15309 2.40306 2.28797 0.004917 -0.016865 -0.062243
8.31444 9.60049 2.27600 -0.000412 0.000737 -0.074795
1.39157 2.40310 2.28397 0.000116 -0.002433 -0.068221
8.31323 4.80047 2.27528 -0.002349 -0.011459 -0.073385
6.92786 7.19986 2.27600 -0.004411 -0.002322 -0.064928
5.53631 4.79670 2.28420 0.016608 0.003704 -0.071980
4.15471 7.19318 2.27896 0.001123 0.000845 -0.070813
9.70066 2.39695 2.27671 0.003531 0.011366 -0.069066
13.85717 9.60129 2.27647 -0.006663 -0.007317 -0.074785
6.92076 2.40107 2.27882 0.001240 0.000442 -0.074433
11.08472 0.00037 2.27487 0.013893 -0.004699 -0.079563
5.53074 3.19712 4.54100 0.012668 -0.000824 0.075585
4.15728 5.58863 4.54693 0.005292 0.012510 0.085471
2.78248 3.20126 4.55867 -0.014297 -0.010369 0.078265
12.47042 5.59546 4.53076 -0.007356 0.003936 0.065771
6.93246 0.79600 4.52339 0.003241 0.000088 0.045787
11.08911 7.99569 4.52687 0.002941 0.003356 0.048238
4.15606 0.79046 4.52868 -0.002438 -0.008657 0.061449
13.86121 7.99665 4.52179 0.001114 0.003985 0.042367
9.70003 5.59124 4.52972 -0.005027 -0.004286 0.055173
8.31867 3.18810 4.51622 -0.001592 -0.000935 0.031942
6.93114 5.59915 4.52251 0.008986 0.006480 0.048249
11.08913 3.19195 4.52377 -0.003474 -0.001210 0.050431
8.31232 7.99565 4.52782 -0.005499 -0.000792 0.049869
1.38321 0.79685 4.52269 -0.001149 -0.003585 0.047209
5.53897 7.99963 4.51885 0.001377 0.002486 0.038837
9.70112 0.79416 4.53255 0.002086 -0.000253 0.038844
6.95323 3.98583 6.77833 -0.014227 -0.009727 -0.021981
5.55236 1.56659 6.81635 -0.000133 -0.007085 0.015428
4.15555 3.98140 6.87961 -0.024175 0.009316 0.011049
8.31956 1.58494 6.83509 -0.000430 -0.009625 0.014090
5.55541 6.40698 6.81229 -0.012540 0.005669 0.014909
15.24557 8.79153 6.82679 -0.000592 0.000322 0.011288
13.84848 6.40400 6.82090 0.002344 0.000617 0.014453
12.47527 8.78747 6.82449 -0.001480 0.003435 0.010523
2.76386 1.56740 6.82020 -0.001575 0.000797 0.019038
12.45253 3.99003 6.82279 -0.004651 0.000064 0.015748
11.08545 1.58656 6.82778 -0.001257 0.001220 0.015240
9.70427 3.98781 6.82969 0.016100 0.002945 0.012436
9.70171 8.78209 6.82582 -0.004301 -0.001370 0.009559
8.31951 6.38941 6.83949 0.007141 0.011945 0.016740
6.93013 8.78761 6.82316 -0.000620 -0.001674 0.009022
11.08362 6.39020 6.82819 -0.004004 -0.001053 0.008750
7.26615 3.39062 9.56974 0.028084 0.137542 -0.173279
7.26306 4.92591 9.20952 -0.008152 -0.147983 -0.057408
5.18171 4.15560 9.37380 -0.149865 -0.041118 -0.164974
3.80709 4.94579 9.32001 -0.092026 0.038682 0.007549
6.75963 4.22287 9.69323 -0.030357 -0.027173 -0.238964
4.20589 4.07497 9.12643 -0.046825 -0.021342 0.044664
8.50044 4.48823 11.76576 0.514551 -0.069971 0.165659
6.46983 5.72131 12.43156 -0.301645 0.346114 -0.001323
7.09281 4.46624 12.08901 0.106742 -0.220385 0.511126
-----------------------------------------------------------------------------------
total drift: 0.000087 0.000250 0.003326
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4857565619 eV
energy without entropy= -455.4870671017 energy(sigma->0) = -455.48619341
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
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 0.375 0.214 7.202 7.791
2 0.375 0.214 7.202 7.791
3 0.375 0.214 7.202 7.791
4 0.375 0.214 7.203 7.792
5 0.375 0.214 7.202 7.791
6 0.375 0.213 7.205 7.793
7 0.375 0.214 7.203 7.791
8 0.375 0.214 7.203 7.791
9 0.375 0.213 7.205 7.793
10 0.375 0.213 7.203 7.791
11 0.375 0.213 7.203 7.791
12 0.375 0.214 7.203 7.791
13 0.375 0.213 7.204 7.793
14 0.375 0.214 7.203 7.791
15 0.375 0.214 7.203 7.791
16 0.376 0.213 7.203 7.791
17 0.366 0.274 7.197 7.837
18 0.366 0.274 7.198 7.838
19 0.366 0.274 7.197 7.837
20 0.366 0.274 7.198 7.837
21 0.366 0.274 7.198 7.837
22 0.366 0.274 7.198 7.838
23 0.366 0.274 7.198 7.838
24 0.365 0.273 7.201 7.839
25 0.366 0.274 7.198 7.837
26 0.366 0.274 7.197 7.838
27 0.365 0.274 7.198 7.837
28 0.365 0.273 7.201 7.839
29 0.366 0.274 7.195 7.836
30 0.366 0.274 7.196 7.835
31 0.365 0.273 7.201 7.839
32 0.366 0.274 7.196 7.836
33 0.367 0.276 7.197 7.840
34 0.366 0.274 7.198 7.838
35 0.366 0.275 7.194 7.836
36 0.366 0.274 7.199 7.838
37 0.366 0.274 7.199 7.839
38 0.366 0.274 7.198 7.837
39 0.366 0.274 7.199 7.839
40 0.366 0.274 7.199 7.840
41 0.365 0.273 7.199 7.837
42 0.367 0.275 7.198 7.840
43 0.367 0.275 7.199 7.840
44 0.366 0.274 7.199 7.839
45 0.366 0.273 7.199 7.838
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.840
48 0.366 0.274 7.200 7.840
49 0.377 0.224 7.215 7.816
50 0.375 0.214 7.211 7.800
51 0.355 0.239 7.168 7.762
52 0.376 0.216 7.204 7.796
53 0.376 0.215 7.213 7.804
54 0.376 0.216 7.201 7.793
55 0.376 0.215 7.211 7.802
56 0.376 0.217 7.200 7.793
57 0.374 0.213 7.209 7.795
58 0.375 0.214 7.208 7.797
59 0.376 0.215 7.202 7.793
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.200 7.793
62 0.377 0.217 7.204 7.798
63 0.376 0.217 7.200 7.793
64 0.376 0.216 7.200 7.793
65 1.153 0.614 0.348 2.115
66 1.138 0.619 0.341 2.097
67 1.132 0.726 0.334 2.193
68 1.171 0.625 0.350 2.146
69 0.147 0.643 0.000 0.790
70 0.147 0.639 0.000 0.786
71 0.154 0.626 0.000 0.780
72 0.155 0.624 0.000 0.779
73 0.521 0.698 0.114 1.334
--------------------------------------------------
tot 29.42 21.48 462.32 513.22
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): 6481.401
User time (sec): 4967.274
System time (sec): 1514.127
Elapsed time (sec): 6486.857
Maximum memory used (kb): 215644.
Average memory used (kb): N/A
Minor page faults: 190439
Major page faults: 0
Voluntary context switches: 3588