./iterations/neb1_max1_image01_iter11_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 2024.09.25 09:30:40
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 0.666 1.000- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.79 18 2.79
19 2.79
2 0.416 0.916 1.000- 3 2.77 1 2.77 11 2.77 15 2.77 4 2.77 8 2.77 23 2.79 21 2.79
19 2.79
3 0.416 0.666 1.000- 2 2.77 1 2.77 4 2.77 7 2.77 12 2.77 14 2.77 26 2.79 25 2.79
19 2.79
4 0.166 0.916 1.000- 12 2.77 8 2.77 6 2.77 2 2.77 3 2.77 9 2.77 32 2.79 26 2.79
23 2.79
5 0.916 0.416 1.000- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.79 24 2.79
20 2.80
6 0.916 0.166 1.000- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 32 2.79 29 2.79
24 2.80
7 0.666 0.416 1.000- 6 2.77 5 2.77 14 2.77 13 2.77 1 2.77 3 2.77 25 2.79 29 2.79
18 2.79
8 0.166 0.166 1.000- 5 2.77 16 2.77 4 2.77 15 2.77 2 2.77 6 2.77 23 2.79 24 2.79
22 2.80
9 0.916 0.917 1.000- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.79 32 2.79
28 2.80
10 0.916 0.667 1.000- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 28 2.79 17 2.79
20 2.80
11 0.666 0.916 1.000- 15 2.77 10 2.77 9 2.77 13 2.77 2 2.77 1 2.77 30 2.79 21 2.79
17 2.79
12 0.166 0.667 1.000- 4 2.77 10 2.77 3 2.77 9 2.77 16 2.77 14 2.77 28 2.79 26 2.79
27 2.80
13 0.666 0.166 1.000- 9 2.77 6 2.77 7 2.77 11 2.77 14 2.77 15 2.77 30 2.79 29 2.79
31 2.80
14 0.416 0.416 1.000- 7 2.77 15 2.77 13 2.77 3 2.77 16 2.77 12 2.77 25 2.79 31 2.79
27 2.80
15 0.416 0.166 1.000- 11 2.77 2 2.77 14 2.77 8 2.77 16 2.77 13 2.77 31 2.79 21 2.79
22 2.80
16 0.166 0.416 1.000- 8 2.77 5 2.77 15 2.77 10 2.77 14 2.77 12 2.77 27 2.79 20 2.80
22 2.80
17 0.750 0.750 0.078- 38 2.76 40 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 10 2.79 1 2.79 11 2.79
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 2.79 7 2.79
19 0.500 0.750 0.078- 45 2.76 38 2.76 41 2.77 25 2.77 21 2.77 17 2.77 26 2.77 18 2.77
23 2.77 1 2.79 3 2.79 2 2.79
20 0.000 0.499 0.079- 36 2.76 22 2.76 24 2.77 27 2.77 34 2.77 28 2.77 18 2.77 17 2.77
35 2.78 16 2.80 5 2.80 10 2.80
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 2.77 15 2.79 2 2.79 11 2.79
22 0.249 0.250 0.079- 33 2.76 39 2.76 24 2.76 20 2.76 27 2.77 31 2.77 23 2.77 35 2.77
21 2.77 16 2.80 8 2.80 15 2.80
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 32 2.77
22 2.77 8 2.79 2 2.79 4 2.79
24 0.000 0.250 0.079- 44 2.75 46 2.76 22 2.76 20 2.77 23 2.77 18 2.77 32 2.78 29 2.78
35 2.79 8 2.79 5 2.79 6 2.80
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 2.77
27 2.78 3 2.79 14 2.79 7 2.79
26 0.250 0.750 0.078- 47 2.76 43 2.76 45 2.76 19 2.77 25 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.79 12 2.79 4 2.79
27 0.249 0.500 0.078- 43 2.76 20 2.77 22 2.77 28 2.77 34 2.77 31 2.77 33 2.77 25 2.78
26 2.78 16 2.79 14 2.80 12 2.80
28 1.000 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 32 2.78
34 2.78 10 2.79 12 2.79 9 2.80
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 2.77 24 2.78
31 2.78 6 2.79 13 2.79 7 2.79
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 31 2.77 17 2.77
28 2.78 13 2.79 9 2.79 11 2.79
31 0.499 0.250 0.078- 42 2.75 37 2.76 27 2.77 22 2.77 21 2.77 25 2.77 30 2.77 33 2.77
29 2.78 15 2.79 14 2.79 13 2.80
32 1.000 1.000 0.078- 47 2.76 46 2.76 48 2.77 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.79 4 2.79 9 2.79
33 0.332 0.333 0.156- 35 2.75 34 2.76 22 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 2.83
34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.77 27 2.77 36 2.77 43 2.77 40 2.78 47 2.78
28 2.78 53 2.79 55 2.79 51 2.84
35 0.084 0.333 0.157- 33 2.75 34 2.75 36 2.77 22 2.77 39 2.77 20 2.78 44 2.78 46 2.78
24 2.79 58 2.79 57 2.79 51 2.81
36 0.833 0.583 0.156- 20 2.76 18 2.76 17 2.77 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.78 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 2.77 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.79 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 2.80 61 2.81
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.77 48 2.77 37 2.77 38 2.77 36 2.78
34 2.78 55 2.80 56 2.80 54 2.81
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.77 43 2.77 36 2.77 42 2.77 44 2.77 38 2.78
45 2.78 64 2.80 60 2.81 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 48 2.76 37 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.333 0.583 0.156- 25 2.76 27 2.76 26 2.76 45 2.77 41 2.77 34 2.77 47 2.78 49 2.78
33 2.78 42 2.78 53 2.79 62 2.82
44 0.834 0.332 0.156- 24 2.75 29 2.76 18 2.76 46 2.76 48 2.77 42 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 38 2.78
41 2.78 63 2.80 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.76 23 2.76 32 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 0.155- 28 2.75 32 2.76 26 2.76 40 2.77 48 2.77 46 2.77 45 2.77 43 2.78
34 2.78 53 2.79 54 2.81 63 2.81
48 0.833 0.083 0.156- 42 2.76 32 2.77 47 2.77 30 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 0.419 0.415 0.233- 66 2.63 60 2.75 42 2.76 52 2.76 33 2.77 62 2.77 43 2.78 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 2.79 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 2.71 57 2.79 58 2.79 50 2.79 55 2.79 49 2.80 53 2.80
35 2.81 33 2.83 34 2.84
52 0.668 0.165 0.235- 49 2.76 54 2.76 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 2.77 34 2.79 47 2.79 43 2.79 55 2.79 49 2.80
51 2.80
54 0.917 0.916 0.235- 53 2.76 52 2.76 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 40 2.81
47 2.81
55 0.915 0.667 0.235- 56 2.75 64 2.76 54 2.77 58 2.79 34 2.79 36 2.79 51 2.79 53 2.79
40 2.80
56 0.667 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 0.167 0.163 0.235- 63 2.75 61 2.76 59 2.76 51 2.79 50 2.79 46 2.79 35 2.79 39 2.80
58 2.80
58 0.915 0.416 0.235- 60 2.75 64 2.76 59 2.76 35 2.79 51 2.79 55 2.79 44 2.79 57 2.80
36 2.80
59 0.917 0.165 0.235- 58 2.76 57 2.76 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 2.81 44 2.81
42 2.81
61 0.418 0.915 0.235- 62 2.76 50 2.76 64 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.417 0.666 0.235- 61 2.76 64 2.76 53 2.77 49 2.77 63 2.77 60 2.77 41 2.81 45 2.81
43 2.82
63 0.167 0.915 0.235- 53 2.75 57 2.75 62 2.77 61 2.77 54 2.77 59 2.77 45 2.80 47 2.81
46 2.81
64 0.667 0.665 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 0.482 0.354 0.329- 69 0.99 66 1.57 67 2.25
66 0.400 0.514 0.317- 69 0.99 65 1.57 67 2.23 49 2.63
67 0.251 0.435 0.323- 70 1.01 68 1.59 66 2.23 65 2.25 51 2.71
68 0.086 0.519 0.321- 70 0.98 67 1.59 51 2.65
69 0.393 0.440 0.334- 65 0.99 66 0.99
70 0.167 0.427 0.314- 68 0.98 67 1.01
71 0.537 0.465 0.404-
72 0.286 0.594 0.428-
73 0.406 0.465 0.414-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6662
direct lattice vectors reciprocal lattice vectors
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666216890 0.666476190 0.999624780
0.416311160 0.916382190 0.999608430
0.416305770 0.666483790 0.999617190
0.166257070 0.916473360 0.999527040
0.916262820 0.416398130 0.999690050
0.916196370 0.166414230 0.999562360
0.666311210 0.416394420 0.999549050
0.166248070 0.166449940 0.999695150
0.916176470 0.916582540 0.999541980
0.916199040 0.666509720 0.999648090
0.666276680 0.916444060 0.999553800
0.166241570 0.666513280 0.999621800
0.666423170 0.166359710 0.999556820
0.416352660 0.416395140 0.999623130
0.416345930 0.166367610 0.999674310
0.166258980 0.416412740 0.999646870
0.749697190 0.749562800 0.078338800
0.749726290 0.499781330 0.078330010
0.499705170 0.749673820 0.078436060
0.000066800 0.499458190 0.078645020
0.499571830 0.999676730 0.078337290
0.249405080 0.250062550 0.078639040
0.249774310 0.999767420 0.078299510
0.000068210 0.250056400 0.078529590
0.499672070 0.499798090 0.078258890
0.249722180 0.749757620 0.078268380
0.249472720 0.499539700 0.078479310
0.999852260 0.749283710 0.078341550
0.749879210 0.249585460 0.078316360
0.749671850 0.999834250 0.078309200
0.499208440 0.249874020 0.078366420
0.999591560 0.999916150 0.078256100
0.332164960 0.332895270 0.156296200
0.083731170 0.581964920 0.156450550
0.084108690 0.333326900 0.156932390
0.833224340 0.582639550 0.155926360
0.583612990 0.082778110 0.155695720
0.583622380 0.832603730 0.155810740
0.333502590 0.082211560 0.155872020
0.833596360 0.832764920 0.155616720
0.583568030 0.582231140 0.155895870
0.584118860 0.331922100 0.155428200
0.333402400 0.583081700 0.155601310
0.833857520 0.332311520 0.155696780
0.333195030 0.832667070 0.155816080
0.083106970 0.082917040 0.155679080
0.082807030 0.833134050 0.155488720
0.833469350 0.082618040 0.155997200
0.419204070 0.415073610 0.233362660
0.418957960 0.163060660 0.234716280
0.166983590 0.414764300 0.236996830
0.667662960 0.164944890 0.235328350
0.167143180 0.667402220 0.234455030
0.917050110 0.915574800 0.235059290
0.915269180 0.667001990 0.234829490
0.667387560 0.915145560 0.234997450
0.167446850 0.163173940 0.234885650
0.915135300 0.415500750 0.234971740
0.917071680 0.165165800 0.235108780
0.667505130 0.415222250 0.235123230
0.417526290 0.914611410 0.235050680
0.417489900 0.665504070 0.235405260
0.167235670 0.915209890 0.234940440
0.666736990 0.665469690 0.235130740
0.481634450 0.353829130 0.328673610
0.400259010 0.513720780 0.317088140
0.251398050 0.434583150 0.322724800
0.086321780 0.518842040 0.320591620
0.392945900 0.440355280 0.334321250
0.167278220 0.427176460 0.314393070
0.537290690 0.464873430 0.404408420
0.286499850 0.594337360 0.427575860
0.406172110 0.465023100 0.413546390
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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 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)
0.66621689 0.66647619 0.99962478
0.41631116 0.91638219 0.99960843
0.41630577 0.66648379 0.99961719
0.16625707 0.91647336 0.99952704
0.91626282 0.41639813 0.99969005
0.91619637 0.16641423 0.99956236
0.66631121 0.41639442 0.99954905
0.16624807 0.16644994 0.99969515
0.91617647 0.91658254 0.99954198
0.91619904 0.66650972 0.99964809
0.66627668 0.91644406 0.99955380
0.16624157 0.66651328 0.99962180
0.66642317 0.16635971 0.99955682
0.41635266 0.41639514 0.99962313
0.41634593 0.16636761 0.99967431
0.16625898 0.41641274 0.99964687
0.74969719 0.74956280 0.07833880
0.74972629 0.49978133 0.07833001
0.49970517 0.74967382 0.07843606
0.00006680 0.49945819 0.07864502
0.49957183 0.99967673 0.07833729
0.24940508 0.25006255 0.07863904
0.24977431 0.99976742 0.07829951
0.00006821 0.25005640 0.07852959
0.49967207 0.49979809 0.07825889
0.24972218 0.74975762 0.07826838
0.24947272 0.49953970 0.07847931
0.99985226 0.74928371 0.07834155
0.74987921 0.24958546 0.07831636
0.74967185 0.99983425 0.07830920
0.49920844 0.24987402 0.07836642
0.99959156 0.99991615 0.07825610
0.33216496 0.33289527 0.15629620
0.08373117 0.58196492 0.15645055
0.08410869 0.33332690 0.15693239
0.83322434 0.58263955 0.15592636
0.58361299 0.08277811 0.15569572
0.58362238 0.83260373 0.15581074
0.33350259 0.08221156 0.15587202
0.83359636 0.83276492 0.15561672
0.58356803 0.58223114 0.15589587
0.58411886 0.33192210 0.15542820
0.33340240 0.58308170 0.15560131
0.83385752 0.33231152 0.15569678
0.33319503 0.83266707 0.15581608
0.08310697 0.08291704 0.15567908
0.08280703 0.83313405 0.15548872
0.83346935 0.08261804 0.15599720
0.41920407 0.41507361 0.23336266
0.41895796 0.16306066 0.23471628
0.16698359 0.41476430 0.23699683
0.66766296 0.16494489 0.23532835
0.16714318 0.66740222 0.23445503
0.91705011 0.91557480 0.23505929
0.91526918 0.66700199 0.23482949
0.66738756 0.91514556 0.23499745
0.16744685 0.16317394 0.23488565
0.91513530 0.41550075 0.23497174
0.91707168 0.16516580 0.23510878
0.66750513 0.41522225 0.23512323
0.41752629 0.91461141 0.23505068
0.41748990 0.66550407 0.23540526
0.16723567 0.91520989 0.23494044
0.66673699 0.66546969 0.23513074
0.48163445 0.35382913 0.32867361
0.40025901 0.51372078 0.31708814
0.25139805 0.43458315 0.32272480
0.08632178 0.51884204 0.32059162
0.39294590 0.44035528 0.33432125
0.16727822 0.42717646 0.31439307
0.53729069 0.46487343 0.40440842
0.28649985 0.59433736 0.42757586
0.40617211 0.46502310 0.41354639
position of ions in cartesian coordinates (Angst):
11.08085740 6.39919580 29.04150907
9.69551898 8.79867751 29.04103407
8.31015995 6.39926878 29.04128857
6.92369970 8.79955288 29.03866949
12.46679640 3.99806206 29.04340533
11.08028643 1.59783239 29.03969562
9.69558734 3.99802643 29.03930894
2.76588263 1.59817526 29.04355349
15.23858629 8.80060118 29.03910354
13.85257036 6.39951774 29.04218629
12.46720466 8.79927156 29.03944693
5.53788666 6.39955193 29.04142250
8.31077373 1.59730891 29.03953467
6.92432590 3.99803335 29.04146114
5.53823619 1.59738476 29.04294804
4.15165986 3.99820233 29.04215084
12.46698160 7.19695497 2.27593095
11.08265315 4.79866894 2.27567558
9.69596052 7.19802093 2.27875658
2.76946208 4.79556630 2.28482737
11.08036081 9.59843312 2.27588708
4.15133840 2.40098483 2.28465364
8.31138344 9.59930388 2.27478948
1.38693138 2.40092578 2.28147386
8.31041994 4.79882986 2.27360937
6.92488866 7.19882554 2.27388508
5.53505241 4.79634892 2.28001310
15.23887871 7.19427527 2.27601084
9.69740027 2.39640403 2.27527901
13.85406791 9.59994556 2.27507099
6.91983815 2.39917465 2.27673337
16.62535674 9.60073192 2.27352831
5.52806794 3.19630626 4.54078130
4.15441251 5.58775772 4.54526554
2.78028562 3.20045057 4.55926416
12.46770807 5.59423520 4.53003656
6.92933513 0.79479709 4.52333591
11.08606004 7.99427553 4.52667752
4.15324551 0.78935734 4.52845785
13.85839009 7.99582320 4.52104077
9.69752954 5.59031384 4.52915075
8.31606090 3.18696233 4.51556381
6.92868327 5.59848052 4.52059307
11.08704717 3.19070136 4.52336671
8.30994819 7.99488369 4.52683266
1.38104512 0.79613103 4.52285248
5.53651016 7.99936742 4.51732206
9.69858026 0.79326017 4.53209463
6.94861336 3.98534463 6.77974771
5.54886359 1.56563296 6.81907363
4.15055549 3.98237478 6.88532910
8.31667617 1.58372447 6.83685574
5.55281052 6.40808712 6.81148369
15.24268589 8.79092533 6.82903890
13.84498996 6.40424429 6.82236265
12.47232271 8.78680396 6.82724229
2.76101304 1.56672062 6.82399424
12.44932111 3.98944583 6.82649536
11.08307030 1.58584554 6.83047670
9.70232635 3.98677180 6.83089651
9.69917477 8.78167530 6.82878875
8.31785725 6.38986196 6.83909016
6.92754536 8.78742163 6.82558602
11.08104421 6.38953186 6.83111469
7.30126703 3.39730349 9.54876051
7.28541703 4.93250908 9.21217469
5.19631497 4.17266620 9.37593325
3.83321582 4.98168105 9.31395923
6.79763933 4.22808752 9.71283807
4.22262821 4.10155059 9.13387641
8.53389071 4.46349944 11.74903927
6.47107458 5.70655216 12.42210924
7.08102182 4.46493651 12.01451933
--------------------------------------------------------------------------------------------------------
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 4750 (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) : 0.4216808E+04 (-0.2538234E+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 253,
dipolmoment 0.000000 0.000000 -0.000240 electrons x Angstroem
Tr[quadrupol] -14400.311981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.007201 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64498634
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -400189.59244511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77093252
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00178114
eigenvalues EBANDS = 2459.51155965
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4216.80841816 eV
energy without entropy = 4216.81019930 energy(sigma->0) = 4216.80901187
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4322509E+04 (-0.3922498E+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 253,
dipolmoment 0.000000 0.000000 -0.000240 electrons x Angstroem
Tr[quadrupol] -14400.311981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.007201 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64498634
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -400189.59244511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77093252
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00077062
eigenvalues EBANDS = -1863.00019888
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.70078861 eV
energy without entropy = -105.70155923 energy(sigma->0) = -105.70104548
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10280
total energy-change (2. order) :-0.3212727E+03 (-0.3005485E+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 253,
dipolmoment 0.000000 0.000000 -0.000240 electrons x Angstroem
Tr[quadrupol] -14400.311981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.007201 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64498634
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -400189.59244511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77093252
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01487127
eigenvalues EBANDS = -2184.28702323
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -426.97351232 eV
energy without entropy = -426.98838358 energy(sigma->0) = -426.97846940
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10832
total energy-change (2. order) :-0.8503827E+01 (-0.8399816E+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 253,
dipolmoment 0.000000 0.000000 -0.000240 electrons x Angstroem
Tr[quadrupol] -14400.311981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.007201 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64498634
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -400189.59244511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77093252
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01507036
eigenvalues EBANDS = -2192.79104915
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.47733914 eV
energy without entropy = -435.49240950 energy(sigma->0) = -435.48236259
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11128
total energy-change (2. order) :-0.2902237E+00 (-0.2895248E+00)
number of electron 674.0000012 magnetization 69.8810123
augmentation part 188.3572911 magnetization 53.6100765
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.000240 electrons x Angstroem
Tr[quadrupol] -14400.311981
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.007201 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99893E+01 rms(broyden)= 0.99889E+01
rms(prec ) = 0.10064E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.64498634
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -400189.59244511
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.77093252
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01512108
eigenvalues EBANDS = -2193.08132356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.76756283 eV
energy without entropy = -435.78268391 energy(sigma->0) = -435.77260319
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9706
total energy-change (2. order) : 0.4735702E+02 (-0.1077646E+02)
number of electron 674.0000013 magnetization 67.2142849
augmentation part 199.6802721 magnetization 50.4896052
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.831625 electrons x Angstroem
Tr[quadrupol] -14386.304049
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020233 eV
added-field ion interaction 24.927457 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73157E+01 rms(broyden)= 0.73148E+01
rms(prec ) = 0.78354E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8742
0.8742
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.55941219
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399330.61661008
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.77985856
PAW double counting = 52098.83211749 -50390.91025887
entropy T*S EENTRO = 0.01718441
eigenvalues EBANDS = -2944.69549222
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -388.41054633 eV
energy without entropy = -388.42773074 energy(sigma->0) = -388.41627447
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11333
total energy-change (2. order) :-0.4043183E+03 (-0.4214771E+02)
number of electron 674.0000012 magnetization 65.7057654
augmentation part 181.4725552 magnetization 46.6453082
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 -6.685500 electrons x Angstroem
Tr[quadrupol] -14396.107081
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -1.307588 eV
added-field ion interaction -399.864126 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14556E+02 rms(broyden)= 0.14555E+02
rms(prec ) = 0.19669E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5977
1.0384 0.1570
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 952.48047339
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -400283.65782595
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.20240860
PAW double counting = 55922.39950729 -54246.10990060
entropy T*S EENTRO = -0.00687519
eigenvalues EBANDS = -1928.65991964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -792.72888991 eV
energy without entropy = -792.72201472 energy(sigma->0) = -792.72659818
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10059
total energy-change (2. order) : 0.2957591E+03 (-0.1183372E+02)
number of electron 674.0000013 magnetization 62.7534360
augmentation part 195.9864106 magnetization 50.6921025
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 2.382412 electrons x Angstroem
Tr[quadrupol] -14406.286587
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.166049 eV
added-field ion interaction 114.060708 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.90054E+01 rms(broyden)= 0.90051E+01
rms(prec ) = 0.10257E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6329
1.4020 0.3476 0.1490
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1467.54684653
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399973.12667666
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.86370326
PAW double counting = 57804.72384030 -56152.38911396
entropy T*S EENTRO = -0.00027655
eigenvalues EBANDS = -2434.21133982
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -496.96977470 eV
energy without entropy = -496.96949815 energy(sigma->0) = -496.96968251
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10186
total energy-change (2. order) : 0.9525203E+02 (-0.6994133E+01)
number of electron 674.0000013 magnetization 60.2858847
augmentation part 201.0371375 magnetization 48.0173355
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.058302 electrons x Angstroem
Tr[quadrupol] -14381.113884
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000099 eV
added-field ion interaction 2.791294 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51880E+01 rms(broyden)= 0.51877E+01
rms(prec ) = 0.66454E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7147
1.7797 0.5628 0.3963 0.1201
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.44338238
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399306.18266244
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.03187509
PAW double counting = 60716.68798336 -59096.13977515
entropy T*S EENTRO = 0.00490162
eigenvalues EBANDS = -2868.18669029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.71774324 eV
energy without entropy = -401.72264485 energy(sigma->0) = -401.71937711
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10204
total energy-change (2. order) : 0.6329929E+01 (-0.4240350E+01)
number of electron 674.0000013 magnetization 58.7681481
augmentation part 200.4030673 magnetization 43.5822454
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -1.923935 electrons x Angstroem
Tr[quadrupol] -14399.486179
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.108289 eV
added-field ion interaction -74.889724 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.46840E+01 rms(broyden)= 0.46838E+01
rms(prec ) = 0.64521E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6787
1.9303 0.5991 0.1239 0.3701 0.3701
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1278.65417420
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399779.24524186
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 373.48980789
PAW double counting = 61489.86381056 -59865.04196566
entropy T*S EENTRO = -0.01988467
eigenvalues EBANDS = -2317.71175704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -395.38781438 eV
energy without entropy = -395.36792971 energy(sigma->0) = -395.38118616
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10177
total energy-change (2. order) : 0.1519839E+02 (-0.2039467E+01)
number of electron 674.0000013 magnetization 57.1647563
augmentation part 199.9102163 magnetization 40.9208078
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.572079 electrons x Angstroem
Tr[quadrupol] -14412.213104
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009574 eV
added-field ion interaction -25.682069 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38885E+01 rms(broyden)= 0.38882E+01
rms(prec ) = 0.48925E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6657
2.1765 0.6589 0.4085 0.4085 0.1254 0.2165
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.96054419
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -400026.11564647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.72631023
PAW double counting = 61974.75020439 -60351.34418153
entropy T*S EENTRO = -0.01165201
eigenvalues EBANDS = -2105.77824782
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.18942683 eV
energy without entropy = -380.17777482 energy(sigma->0) = -380.18554282
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9995
total energy-change (2. order) : 0.5021321E+01 (-0.7288745E+00)
number of electron 674.0000013 magnetization 56.0801711
augmentation part 200.7427318 magnetization 40.3183931
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.438250 electrons x Angstroem
Tr[quadrupol] -14402.873172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005619 eV
added-field ion interaction 19.674146 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24819E+01 rms(broyden)= 0.24810E+01
rms(prec ) = 0.30710E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6410
2.0826 0.6387 0.6387 0.3794 0.3794 0.1248 0.2429
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.32071496
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399807.11101794
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.63161598
PAW double counting = 62620.14563737 -61004.81537837
entropy T*S EENTRO = -0.00938464
eigenvalues EBANDS = -2353.95353499
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.16810544 eV
energy without entropy = -375.15872080 energy(sigma->0) = -375.16497723
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10147
total energy-change (2. order) : 0.3137331E+00 (-0.2803235E+00)
number of electron 674.0000013 magnetization 55.4106863
augmentation part 200.9535319 magnetization 39.3177221
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.646848 electrons x Angstroem
Tr[quadrupol] -14398.283019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.012241 eV
added-field ion interaction 23.248775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20457E+01 rms(broyden)= 0.20456E+01
rms(prec ) = 0.25617E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6001
2.0796 0.6144 0.6144 0.3996 0.3996 0.1250 0.3421 0.2261
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.88872153
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399707.53425571
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 372.33035526
PAW double counting = 62324.36326692 -60706.35853976
entropy T*S EENTRO = -0.00357089
eigenvalues EBANDS = -2459.16359185
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.85437231 eV
energy without entropy = -374.85080142 energy(sigma->0) = -374.85318201
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10124
total energy-change (2. order) : 0.6506437E-01 (-0.1105092E+00)
number of electron 674.0000013 magnetization 53.7939319
augmentation part 200.9757406 magnetization 37.8731669
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.674898 electrons x Angstroem
Tr[quadrupol] -14395.211847
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013325 eV
added-field ion interaction 22.243315 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13222E+01 rms(broyden)= 0.13222E+01
rms(prec ) = 0.15012E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6365
2.1107 0.8485 0.8485 0.5630 0.3917 0.3917 0.1249 0.2458 0.2036
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.88217722
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399650.34185621
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.50504962
PAW double counting = 62289.41243787 -60671.06094457
entropy T*S EENTRO = -0.01026176
eigenvalues EBANDS = -2513.79915231
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -374.78930794 eV
energy without entropy = -374.77904618 energy(sigma->0) = -374.78588735
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10494
total energy-change (2. order) :-0.4822104E+01 (-0.1272667E+00)
number of electron 674.0000013 magnetization 51.4233158
augmentation part 201.1119193 magnetization 35.5890255
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.835960 electrons x Angstroem
Tr[quadrupol] -14390.404819
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.020444 eV
added-field ion interaction 47.505114 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13381E+01 rms(broyden)= 0.13380E+01
rms(prec ) = 0.15413E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6381
2.0372 0.9862 0.9862 0.5303 0.5303 0.3688 0.3688 0.1249 0.2343 0.2139
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1401.13685750
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399552.77259147
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 366.81827142
PAW double counting = 62339.40966211 -60721.72878494
entropy T*S EENTRO = -0.00591320
eigenvalues EBANDS = -2637.09215589
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -379.61141228 eV
energy without entropy = -379.60549908 energy(sigma->0) = -379.60944122
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10742
total energy-change (2. order) :-0.5641039E+01 (-0.1433445E+00)
number of electron 674.0000013 magnetization 49.4177595
augmentation part 200.8163400 magnetization 34.4403529
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.904740 electrons x Angstroem
Tr[quadrupol] -14390.058044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.023947 eV
added-field ion interaction 64.910670 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15090E+01 rms(broyden)= 0.15089E+01
rms(prec ) = 0.18646E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
1.5884 1.5884 0.8257 0.7229 0.7229 0.3646 0.3646 0.1249 0.3258 0.2468
0.1968
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1418.53891038
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399556.17116486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.94691940
PAW double counting = 62288.92915029 -60669.53393660
entropy T*S EENTRO = -0.02554219
eigenvalues EBANDS = -2655.56003006
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.25245145 eV
energy without entropy = -385.22690927 energy(sigma->0) = -385.24393739
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10643
total energy-change (2. order) :-0.2448919E+01 (-0.1127348E+00)
number of electron 674.0000013 magnetization 47.4506809
augmentation part 200.4278166 magnetization 32.1737094
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.850929 electrons x Angstroem
Tr[quadrupol] -14392.450625
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.021183 eV
added-field ion interaction 68.666582 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.95776E+00 rms(broyden)= 0.95774E+00
rms(prec ) = 0.11371E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6639
1.8413 1.8413 0.7034 0.7034 0.7886 0.5717 0.3611 0.3611 0.1249 0.2492
0.2270 0.1936
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1422.29758626
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399616.19853855
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.16624241
PAW double counting = 62173.64551506 -60551.79280042
entropy T*S EENTRO = -0.00932552
eigenvalues EBANDS = -2602.43329174
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.70137030 eV
energy without entropy = -387.69204479 energy(sigma->0) = -387.69826180
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10516
total energy-change (2. order) :-0.3362341E+01 (-0.6890149E-01)
number of electron 674.0000013 magnetization 44.4563747
augmentation part 200.3090487 magnetization 29.8094155
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.880617 electrons x Angstroem
Tr[quadrupol] -14393.431942
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.022687 eV
added-field ion interaction 71.062253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.67770E+00 rms(broyden)= 0.67768E+00
rms(prec ) = 0.73571E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6762
1.9758 1.9758 0.9311 0.6729 0.6729 0.6667 0.3782 0.3782 0.1249 0.3435
0.2509 0.2288 0.1902
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1424.69175312
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399637.26650495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.55003389
PAW double counting = 62148.60695981 -60526.30989545
entropy T*S EENTRO = -0.00966074
eigenvalues EBANDS = -2584.94963922
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.06371135 eV
energy without entropy = -391.05405061 energy(sigma->0) = -391.06049110
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11080
total energy-change (2. order) :-0.3738534E+01 (-0.8287364E-01)
number of electron 674.0000013 magnetization 40.4993132
augmentation part 200.4016057 magnetization 26.8226358
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.988126 electrons x Angstroem
Tr[quadrupol] -14392.634914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.028565 eV
added-field ion interaction 76.789657 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61230E+00 rms(broyden)= 0.61229E+00
rms(prec ) = 0.65773E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7200
2.1474 2.1474 0.9595 0.9595 0.7382 0.7382 0.5223 0.3729 0.3729 0.1249
0.3274 0.2464 0.2312 0.1920
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1430.41327963
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399612.04506620
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.88640140
PAW double counting = 62158.97805920 -60537.54579178
entropy T*S EENTRO = -0.01404797
eigenvalues EBANDS = -2616.09832204
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.80224557 eV
energy without entropy = -394.78819760 energy(sigma->0) = -394.79756291
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11798
total energy-change (2. order) :-0.3765483E+01 (-0.1332795E+00)
number of electron 674.0000013 magnetization 37.1586743
augmentation part 200.5138949 magnetization 24.9537563
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 1.059956 electrons x Angstroem
Tr[quadrupol] -14391.546676
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032868 eV
added-field ion interaction 76.046671 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68376E+00 rms(broyden)= 0.68375E+00
rms(prec ) = 0.75158E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7375
2.5081 2.1235 1.1197 1.1197 0.7276 0.7276 0.4436 0.4436 0.3704 0.3704
0.1249 0.3215 0.2438 0.2270 0.1913
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1429.66599054
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399584.50797041
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.42729308
PAW double counting = 62114.85701773 -60493.91100591
entropy T*S EENTRO = -0.01467281
eigenvalues EBANDS = -2643.70762322
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.56772880 eV
energy without entropy = -398.55305599 energy(sigma->0) = -398.56283787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11524
total energy-change (2. order) :-0.2655839E+01 (-0.9397421E-01)
number of electron 674.0000013 magnetization 34.0503948
augmentation part 200.4700123 magnetization 23.0474989
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 1.057036 electrons x Angstroem
Tr[quadrupol] -14391.208378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.032688 eV
added-field ion interaction 66.375800 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66688E+00 rms(broyden)= 0.66688E+00
rms(prec ) = 0.73938E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7731
3.1133 2.1105 1.2638 1.2638 0.6959 0.6959 0.5637 0.5637 0.3693 0.3693
0.1249 0.3470 0.1918 0.2384 0.2320 0.2267
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1419.99529985
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399581.73502218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 352.70541990
PAW double counting = 62056.76307059 -60435.73465440
entropy T*S EENTRO = -0.01434851
eigenvalues EBANDS = -2637.82657513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.22356769 eV
energy without entropy = -401.20921918 energy(sigma->0) = -401.21878485
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11652
total energy-change (2. order) :-0.2847574E+01 (-0.7878334E-01)
number of electron 674.0000013 magnetization 27.9184085
augmentation part 200.3574506 magnetization 17.9109578
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.971796 electrons x Angstroem
Tr[quadrupol] -14391.364339
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.027628 eV
added-field ion interaction 52.324807 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66432E+00 rms(broyden)= 0.66431E+00
rms(prec ) = 0.76729E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8797
4.8084 2.1698 1.4030 1.4030 0.6991 0.6991 0.6569 0.6569 0.3710 0.3710
0.4213 0.1249 0.3031 0.2482 0.2291 0.1912 0.1987
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.94936650
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399592.38101367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.66042069
PAW double counting = 61991.57811819 -60370.22896209
entropy T*S EENTRO = -0.01612005
eigenvalues EBANDS = -2614.25619317
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.07114142 eV
energy without entropy = -404.05502137 energy(sigma->0) = -404.06576807
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12962
total energy-change (2. order) :-0.4779564E+01 (-0.2255990E+00)
number of electron 674.0000013 magnetization 24.6906202
augmentation part 200.1111156 magnetization 17.4558121
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.714499 electrons x Angstroem
Tr[quadrupol] -14393.321606
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.014935 eV
added-field ion interaction 36.339253 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.82719E+00 rms(broyden)= 0.82717E+00
rms(prec ) = 0.10184E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8993
5.5270 2.2922 1.4509 1.4509 0.7057 0.7057 0.6663 0.6663 0.4584 0.3702
0.3702 0.1249 0.3000 0.2670 0.2299 0.2299 0.1910 0.1809
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.97650569
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399631.23590265
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.23716461
PAW double counting = 61859.33369239 -60237.31195266
entropy T*S EENTRO = -0.02751253
eigenvalues EBANDS = -2561.44594270
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.85070566 eV
energy without entropy = -408.82319312 energy(sigma->0) = -408.84153481
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11624
total energy-change (2. order) :-0.1166809E+01 (-0.5439471E-01)
number of electron 674.0000013 magnetization 23.8290397
augmentation part 200.0112958 magnetization 18.0252209
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.600318 electrons x Angstroem
Tr[quadrupol] -14396.200431
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010543 eV
added-field ion interaction 52.025498 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73226E+00 rms(broyden)= 0.73225E+00
rms(prec ) = 0.88637E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8550
5.5529 2.2961 1.4526 1.4526 0.7057 0.7057 0.6660 0.6660 0.4555 0.3702
0.3702 0.1249 0.2997 0.2619 0.2276 0.2256 0.1910 0.1728 0.0471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1405.66714297
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399662.46570218
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.33193713
PAW double counting = 61777.44238931 -60155.02027909
entropy T*S EENTRO = -0.02026382
eigenvalues EBANDS = -2546.57598118
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.01751466 eV
energy without entropy = -409.99725084 energy(sigma->0) = -410.01076006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10558
total energy-change (2. order) :-0.4309766E+00 (-0.5563383E-02)
number of electron 674.0000013 magnetization 23.0696277
augmentation part 199.9960828 magnetization 17.6391568
DIPCOR: dipole corrections for dipol
direction 3 min pos 277,
dipolmoment 0.000000 0.000000 0.585639 electrons x Angstroem
Tr[quadrupol] -14397.194390
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010034 eV
added-field ion interaction 59.490024 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68857E+00 rms(broyden)= 0.68857E+00
rms(prec ) = 0.82168E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8329
5.5825 2.2955 1.4542 1.4542 0.7045 0.7045 0.6650 0.6650 0.4483 0.3703
0.3703 0.2152 0.2152 0.1249 0.3013 0.2589 0.2277 0.2277 0.1911 0.1826
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1413.13217748
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399671.01715298
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.92386514
PAW double counting = 61758.93260263 -60136.44604659
entropy T*S EENTRO = -0.02008017
eigenvalues EBANDS = -2545.57709895
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44849125 eV
energy without entropy = -410.42841108 energy(sigma->0) = -410.44179786
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10677
total energy-change (2. order) :-0.4308736E+00 (-0.3385769E-02)
number of electron 674.0000013 magnetization 21.8598902
augmentation part 199.9837867 magnetization 16.7945939
DIPCOR: dipole corrections for dipol
direction 3 min pos 280,
dipolmoment 0.000000 0.000000 0.562774 electrons x Angstroem
Tr[quadrupol] -14397.730719
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009266 eV
added-field ion interaction 62.204732 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68856E+00 rms(broyden)= 0.68856E+00
rms(prec ) = 0.81901E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8200
5.6224 2.2942 1.4562 1.4562 0.7029 0.7029 0.6651 0.6651 0.3938 0.3938
0.4481 0.3703 0.3703 0.1249 0.3022 0.2652 0.2298 0.2323 0.1911 0.1813
0.1520
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1415.84765378
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399677.58055259
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.53223831
PAW double counting = 61748.20911262 -60125.72122124
entropy T*S EENTRO = -0.01837944
eigenvalues EBANDS = -2541.77145847
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.87936485 eV
energy without entropy = -410.86098541 energy(sigma->0) = -410.87323837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11227
total energy-change (2. order) :-0.5781262E+00 (-0.4641513E-02)
number of electron 674.0000013 magnetization 18.9879214
augmentation part 199.9766174 magnetization 14.4004814
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.366242 electrons x Angstroem
Tr[quadrupol] -14396.997126
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003924 eV
added-field ion interaction 21.905202 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80622E+00 rms(broyden)= 0.80622E+00
rms(prec ) = 0.10129E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9004
6.4545 2.3245 1.4797 1.4797 1.0408 1.0408 0.7046 0.7046 0.6561 0.6561
0.4966 0.3697 0.3697 0.1249 0.3018 0.3018 0.2574 0.2574 0.2289 0.1909
0.1953 0.1731
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.55346528
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399686.05309474
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.17289494
PAW double counting = 61734.62183746 -60112.15995515
entropy T*S EENTRO = -0.01085839
eigenvalues EBANDS = -2493.20502266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.45749107 eV
energy without entropy = -411.44663268 energy(sigma->0) = -411.45387161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12843
total energy-change (2. order) :-0.2344583E+00 (-0.1557413E-01)
number of electron 674.0000013 magnetization 17.0145075
augmentation part 199.9313319 magnetization 13.6797476
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.210761 electrons x Angstroem
Tr[quadrupol] -14398.884885
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001300 eV
added-field ion interaction 8.203922 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65702E+00 rms(broyden)= 0.65702E+00
rms(prec ) = 0.77368E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9199
6.6870 2.3171 1.4286 1.4286 1.4836 1.4836 0.7095 0.7095 0.6614 0.6614
0.4764 0.3699 0.3699 0.3434 0.3434 0.1249 0.3047 0.2476 0.2351 0.2260
0.1916 0.1887 0.1649
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.85481027
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399718.73797901
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.84163790
PAW double counting = 61702.69076021 -60080.17363934
entropy T*S EENTRO = -0.00787055
eigenvalues EBANDS = -2446.78291099
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -411.69194933 eV
energy without entropy = -411.68407877 energy(sigma->0) = -411.68932581
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12192
total energy-change (2. order) :-0.9681893E+00 (-0.7006432E-02)
number of electron 674.0000013 magnetization 14.0812778
augmentation part 199.8983875 magnetization 11.5362799
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.217591 electrons x Angstroem
Tr[quadrupol] -14401.125019
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001385 eV
added-field ion interaction 16.260335 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.51179E+00 rms(broyden)= 0.51179E+00
rms(prec ) = 0.53515E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9238
6.9657 2.3012 1.6340 1.6340 1.4842 1.4842 0.7116 0.7116 0.6616 0.6616
0.4871 0.3698 0.3698 0.3407 0.3407 0.1249 0.2992 0.2992 0.2543 0.2543
0.2288 0.1907 0.1930 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.91113766
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399741.26005917
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.75850038
PAW double counting = 61688.75839191 -60066.20111675
entropy T*S EENTRO = 0.00484785
eigenvalues EBANDS = -2432.25508272
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.66013865 eV
energy without entropy = -412.66498650 energy(sigma->0) = -412.66175460
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12455
total energy-change (2. order) :-0.1420011E+01 (-0.9917354E-02)
number of electron 674.0000013 magnetization 7.7877586
augmentation part 199.9046712 magnetization 5.7469488
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.132202 electrons x Angstroem
Tr[quadrupol] -14402.895387
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000511 eV
added-field ion interaction 11.851491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40629E+00 rms(broyden)= 0.40629E+00
rms(prec ) = 0.41652E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0919
10.8845 2.0792 1.8791 1.8791 1.4274 1.4274 0.7170 0.7170 0.7542 0.7542
0.6474 0.5261 0.5261 0.3692 0.3692 0.1249 0.3308 0.3308 0.2876 0.2433
0.2433 0.2284 0.1922 0.1903 0.1684
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.50316687
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399763.49776062
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.34017969
PAW double counting = 61670.38561307 -60047.89449124
entropy T*S EENTRO = 0.01626621
eigenvalues EBANDS = -2405.55636566
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.08014948 eV
energy without entropy = -414.09641570 energy(sigma->0) = -414.08557156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14461
total energy-change (2. order) :-0.1464430E+01 (-0.2990625E-01)
number of electron 674.0000013 magnetization 7.4027837
augmentation part 199.9520116 magnetization 6.3408076
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.227227 electrons x Angstroem
Tr[quadrupol] -14405.542462
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001511 eV
added-field ion interaction -21.726107 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49397E+00 rms(broyden)= 0.49396E+00
rms(prec ) = 0.57299E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1215
12.2047 2.0481 1.8251 1.8251 1.5604 1.5604 0.7172 0.7172 0.7690 0.7690
0.7304 0.4934 0.4934 0.3692 0.3692 0.4434 0.3557 0.1249 0.3122 0.2473
0.2473 0.2285 0.1904 0.1922 0.1959 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.92457051
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399806.70768168
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.02034940
PAW double counting = 61655.27138926 -60033.28128032
entropy T*S EENTRO = 0.00877792
eigenvalues EBANDS = -2328.40394684
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.54457956 eV
energy without entropy = -415.55335749 energy(sigma->0) = -415.54750554
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12786
total energy-change (2. order) :-0.2011818E-01 (-0.1008882E-01)
number of electron 674.0000013 magnetization 6.2606837
augmentation part 199.9290663 magnetization 5.1337382
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 -0.307241 electrons x Angstroem
Tr[quadrupol] -14405.920307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002762 eV
added-field ion interaction -29.376570 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39545E+00 rms(broyden)= 0.39544E+00
rms(prec ) = 0.48915E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2070
14.2011 2.1342 2.1342 2.0609 1.6054 1.6054 0.9344 0.9344 0.7152 0.7152
0.6347 0.6347 0.4863 0.4863 0.3694 0.3694 0.1249 0.3494 0.3443 0.3068
0.2453 0.2453 0.2283 0.1922 0.1903 0.1681 0.1741
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1324.27285586
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399816.30102651
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.01548997
PAW double counting = 61679.38170041 -60057.53384856
entropy T*S EENTRO = 0.00632491
eigenvalues EBANDS = -2311.02943601
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.56469774 eV
energy without entropy = -415.57102266 energy(sigma->0) = -415.56680605
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12469
total energy-change (2. order) :-0.2525672E+00 (-0.9156135E-02)
number of electron 674.0000013 magnetization 3.9037026
augmentation part 199.9010471 magnetization 2.9342825
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 -0.419242 electrons x Angstroem
Tr[quadrupol] -14407.471033
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005142 eV
added-field ion interaction -38.834602 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24955E+00 rms(broyden)= 0.24954E+00
rms(prec ) = 0.27109E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3518
18.5325 2.1658 2.1658 1.9507 1.6872 1.6872 1.1078 1.1078 0.7142 0.7142
0.6389 0.6389 0.4970 0.4970 0.4925 0.3693 0.3693 0.1249 0.3489 0.3144
0.2862 0.2450 0.2450 0.2282 0.1922 0.1902 0.1682 0.1716
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1314.81244313
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399834.88520797
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.68901188
PAW double counting = 61700.35895712 -60078.46517056
entropy T*S EENTRO = 0.00697381
eigenvalues EBANDS = -2282.95751452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.81726493 eV
energy without entropy = -415.82423874 energy(sigma->0) = -415.81958953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12137
total energy-change (2. order) :-0.4972047E+00 (-0.6356234E-02)
number of electron 674.0000013 magnetization 2.4412752
augmentation part 199.9538504 magnetization 1.8750155
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 -0.530658 electrons x Angstroem
Tr[quadrupol] -14408.823377
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008238 eV
added-field ion interaction -47.571822 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20423E+00 rms(broyden)= 0.20422E+00
rms(prec ) = 0.22477E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4088
20.9988 1.9852 1.9852 1.9006 1.9006 1.7604 1.2080 1.2080 0.7146 0.7146
0.6905 0.6905 0.5534 0.4787 0.4787 0.3694 0.3694 0.3714 0.1249 0.3354
0.3112 0.2622 0.2456 0.2456 0.2283 0.1922 0.1902 0.1680 0.1718
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1306.07212790
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399842.20733197
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.01954457
PAW double counting = 61706.33860808 -60084.69590170
entropy T*S EENTRO = 0.00531783
eigenvalues EBANDS = -2266.47007650
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.31446960 eV
energy without entropy = -416.31978742 energy(sigma->0) = -416.31624220
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11061
total energy-change (2. order) :-0.1154518E+00 (-0.2778022E-02)
number of electron 674.0000013 magnetization 1.9915280
augmentation part 199.9957841 magnetization 1.7379527
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.560596 electrons x Angstroem
Tr[quadrupol] -14409.581345
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009194 eV
added-field ion interaction -48.583038 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22400E+00 rms(broyden)= 0.22399E+00
rms(prec ) = 0.27795E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4066
21.5422 2.1734 2.1734 1.8958 1.8958 1.6428 1.2210 1.2210 0.7162 0.7162
0.7242 0.7242 0.4915 0.4915 0.5259 0.5259 0.3695 0.3695 0.1249 0.3340
0.3340 0.3027 0.2283 0.2442 0.2442 0.2434 0.1922 0.1902 0.1680 0.1717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1305.05995614
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399841.83076030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79018280
PAW double counting = 61712.83256736 -60091.40615139
entropy T*S EENTRO = 0.00466354
eigenvalues EBANDS = -2265.50362176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.42992141 eV
energy without entropy = -416.43458496 energy(sigma->0) = -416.43147593
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10545
total energy-change (2. order) :-0.1792749E-02 (-0.1235798E-02)
number of electron 674.0000013 magnetization 1.8834285
augmentation part 200.0107743 magnetization 1.7321559
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 -0.550740 electrons x Angstroem
Tr[quadrupol] -14409.677368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008874 eV
added-field ion interaction -46.085757 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24197E+00 rms(broyden)= 0.24197E+00
rms(prec ) = 0.31283E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3883
21.6544 2.2664 2.2664 1.9470 1.9470 1.6128 1.2350 1.2350 0.7170 0.7170
0.7457 0.7457 0.5606 0.5606 0.5220 0.5220 0.3694 0.3694 0.3464 0.3464
0.1249 0.3071 0.2645 0.2440 0.2440 0.2282 0.2149 0.1922 0.1903 0.1680
0.1719
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1307.55755723
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399835.69831768
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.74526990
PAW double counting = 61724.54402685 -60103.23950858
entropy T*S EENTRO = 0.00423046
eigenvalues EBANDS = -2273.96821453
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.43171416 eV
energy without entropy = -416.43594462 energy(sigma->0) = -416.43312431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10813
total energy-change (2. order) :-0.5435486E-01 (-0.1040197E-02)
number of electron 674.0000013 magnetization 1.7159336
augmentation part 200.0219179 magnetization 1.5856605
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 -0.519057 electrons x Angstroem
Tr[quadrupol] -14409.358429
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007882 eV
added-field ion interaction -41.885840 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23374E+00 rms(broyden)= 0.23374E+00
rms(prec ) = 0.31013E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4009
22.0872 2.3901 2.3901 2.0596 2.0596 1.5471 1.3412 1.3412 0.8546 0.8546
0.7150 0.7150 0.6192 0.6192 0.5109 0.5109 0.5051 0.3694 0.3694 0.1249
0.3501 0.3243 0.3056 0.2457 0.2457 0.2483 0.2283 0.1922 0.1903 0.1679
0.1715 0.1734
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1311.75846591
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399823.50946576
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.64208899
PAW double counting = 61736.65613371 -60115.44007682
entropy T*S EENTRO = 0.00323149
eigenvalues EBANDS = -2290.21968873
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.48606902 eV
energy without entropy = -416.48930051 energy(sigma->0) = -416.48714618
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11630
total energy-change (2. order) :-0.1575914E+00 (-0.1723989E-02)
number of electron 674.0000013 magnetization 1.5786327
augmentation part 200.0495267 magnetization 1.4660794
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.458853 electrons x Angstroem
Tr[quadrupol] -14408.491168
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006160 eV
added-field ion interaction -35.658584 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20982E+00 rms(broyden)= 0.20982E+00
rms(prec ) = 0.28070E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3969
22.5435 2.4654 2.4654 2.0585 2.0585 1.5245 1.4227 1.4227 0.9158 0.9158
0.7146 0.7146 0.6516 0.6516 0.5465 0.4995 0.4995 0.3694 0.3694 0.3629
0.1249 0.3369 0.3118 0.2985 0.2283 0.2452 0.2452 0.2435 0.1922 0.1902
0.1718 0.1679 0.1697
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.98744431
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399797.95823175
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.38287752
PAW double counting = 61748.40849449 -60127.29776268
entropy T*S EENTRO = 0.00255905
eigenvalues EBANDS = -2321.79228353
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.64366040 eV
energy without entropy = -416.64621945 energy(sigma->0) = -416.64451342
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11219
total energy-change (2. order) :-0.1411378E+00 (-0.1004013E-02)
number of electron 674.0000013 magnetization 1.4436808
augmentation part 200.0770847 magnetization 1.3320416
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.406317 electrons x Angstroem
Tr[quadrupol] -14407.827771
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004830 eV
added-field ion interaction -23.089763 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16258E+00 rms(broyden)= 0.16258E+00
rms(prec ) = 0.21359E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3848
22.7925 2.5361 2.5361 1.9972 1.9972 1.5238 1.4391 1.4391 0.9411 0.9411
0.7151 0.7151 0.7172 0.7172 0.5022 0.5022 0.5285 0.5285 0.3694 0.3694
0.1249 0.3457 0.3457 0.3125 0.2937 0.2283 0.2444 0.2444 0.2445 0.1922
0.1902 0.1719 0.1678 0.1690
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1330.55759483
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399772.00995907
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.13166833
PAW double counting = 61749.83296669 -60128.77374511
entropy T*S EENTRO = 0.00236468
eigenvalues EBANDS = -2360.14893069
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.78479816 eV
energy without entropy = -416.78716284 energy(sigma->0) = -416.78558638
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10616
total energy-change (2. order) :-0.1490788E+00 (-0.3903458E-03)
number of electron 674.0000013 magnetization 1.4177653
augmentation part 200.0986081 magnetization 1.3163448
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.352699 electrons x Angstroem
Tr[quadrupol] -14407.183791
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003639 eV
added-field ion interaction -16.885858 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14004E+00 rms(broyden)= 0.14004E+00
rms(prec ) = 0.18472E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3828
22.9502 2.6904 2.6904 1.9947 1.9947 1.5843 1.4083 1.4083 1.0851 1.0851
0.7158 0.7158 0.7751 0.7751 0.5713 0.5713 0.5090 0.5090 0.3694 0.3694
0.3953 0.1249 0.3583 0.3172 0.3073 0.2708 0.2283 0.2446 0.2446 0.2433
0.1922 0.1902 0.1719 0.1679 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1336.76269064
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399754.07806217
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.91174716
PAW double counting = 61749.85506034 -60128.83309552
entropy T*S EENTRO = 0.00253223
eigenvalues EBANDS = -2384.17799179
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93387692 eV
energy without entropy = -416.93640914 energy(sigma->0) = -416.93472099
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11397
total energy-change (2. order) :-0.1219326E+00 (-0.5853440E-03)
number of electron 674.0000013 magnetization 1.3932965
augmentation part 200.1217390 magnetization 1.2662130
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.289337 electrons x Angstroem
Tr[quadrupol] -14405.853373
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002449 eV
added-field ion interaction -16.442189 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.88298E-01 rms(broyden)= 0.88296E-01
rms(prec ) = 0.10940E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3656
23.0110 2.7741 2.7741 2.0088 2.0088 1.5817 1.4247 1.4247 1.1209 1.1209
0.7157 0.7157 0.8053 0.8053 0.5658 0.5658 0.5081 0.5081 0.4916 0.3694
0.3694 0.1249 0.3548 0.3189 0.3083 0.2882 0.2283 0.2428 0.2428 0.2472
0.2430 0.1922 0.1902 0.1719 0.1678 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.20754939
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399726.79955602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.69631369
PAW double counting = 61753.69433598 -60132.73167352
entropy T*S EENTRO = 0.00217238
eigenvalues EBANDS = -2411.74819364
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.05580956 eV
energy without entropy = -417.05798194 energy(sigma->0) = -417.05653368
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10594
total energy-change (2. order) :-0.1341128E+00 (-0.1794395E-03)
number of electron 674.0000013 magnetization 1.2544782
augmentation part 200.1312488 magnetization 1.1204631
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.243874 electrons x Angstroem
Tr[quadrupol] -14405.327002
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001740 eV
added-field ion interaction -11.675761 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.75561E-01 rms(broyden)= 0.75561E-01
rms(prec ) = 0.92626E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3595
23.1085 2.8632 2.8632 2.0578 2.0578 1.5685 1.4727 1.4727 1.1866 1.1866
0.8637 0.8637 0.7152 0.7152 0.6165 0.6165 0.5073 0.5073 0.5474 0.3694
0.3694 0.1249 0.3528 0.3312 0.3312 0.3130 0.2787 0.2283 0.2441 0.2441
0.2441 0.1922 0.1902 0.1873 0.1719 0.1678 0.1689
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.97468708
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399713.76693243
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.52288054
PAW double counting = 61755.97841857 -60135.04271591
entropy T*S EENTRO = 0.00224013
eigenvalues EBANDS = -2429.48174258
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.18992240 eV
energy without entropy = -417.19216254 energy(sigma->0) = -417.19066911
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11125
total energy-change (2. order) :-0.6540968E-01 (-0.2370239E-03)
number of electron 674.0000013 magnetization 0.8801170
augmentation part 200.1432589 magnetization 0.7582382
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.192789 electrons x Angstroem
Tr[quadrupol] -14404.438726
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001087 eV
added-field ion interaction -9.230011 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56594E-01 rms(broyden)= 0.56593E-01
rms(prec ) = 0.65588E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3632
23.2790 2.8603 2.8603 2.1567 2.1567 1.6208 1.6208 1.5990 1.2699 1.2699
0.9233 0.9233 0.7152 0.7152 0.6608 0.6608 0.5071 0.5071 0.5651 0.3694
0.3694 0.4491 0.1249 0.3613 0.3463 0.3220 0.3028 0.2646 0.2283 0.2447
0.2447 0.2427 0.1922 0.1902 0.1719 0.1677 0.1686 0.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.42108930
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399694.65805981
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.39988147
PAW double counting = 61758.63299407 -60137.72911440
entropy T*S EENTRO = 0.00203067
eigenvalues EBANDS = -2450.94739557
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.25533208 eV
energy without entropy = -417.25736275 energy(sigma->0) = -417.25600897
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12046
total energy-change (2. order) :-0.8179526E-01 (-0.3940511E-03)
number of electron 674.0000013 magnetization 0.5640542
augmentation part 200.1583595 magnetization 0.4988878
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.119764 electrons x Angstroem
Tr[quadrupol] -14403.121119
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000420 eV
added-field ion interaction -5.733841 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.40414E-01 rms(broyden)= 0.40412E-01
rms(prec ) = 0.44657E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3778
23.4101 3.2705 2.2422 2.2422 2.2226 2.2226 1.8355 1.8355 1.2825 1.2825
0.9972 0.9972 0.7153 0.7153 0.7321 0.7321 0.6001 0.5778 0.5063 0.5063
0.3694 0.3694 0.3869 0.1249 0.3530 0.3213 0.3125 0.2935 0.2579 0.2283
0.2448 0.2448 0.2427 0.1922 0.1902 0.1719 0.1690 0.1679 0.1671
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1347.91792746
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399666.14411533
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23954429
PAW double counting = 61759.89576049 -60139.00673724
entropy T*S EENTRO = 0.00190882
eigenvalues EBANDS = -2482.86465803
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33712734 eV
energy without entropy = -417.33903617 energy(sigma->0) = -417.33776362
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13196
total energy-change (2. order) :-0.7293974E-01 (-0.8549847E-03)
number of electron 674.0000013 magnetization 0.6104960
augmentation part 200.1743005 magnetization 0.5824539
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.005380 electrons x Angstroem
Tr[quadrupol] -14401.077298
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.177323 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.33723E-01 rms(broyden)= 0.33719E-01
rms(prec ) = 0.37762E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4016
23.3579 4.4986 2.6540 2.6540 2.2236 2.2236 1.5874 1.5874 1.2976 1.2976
1.2003 0.9222 0.9222 0.7153 0.7153 0.6574 0.6574 0.6228 0.5069 0.5069
0.4940 0.3694 0.3694 0.1249 0.3632 0.3433 0.3253 0.3061 0.2883 0.2283
0.2536 0.2450 0.2450 0.2424 0.1922 0.1902 0.1719 0.1690 0.1679 0.1669
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.82950993
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399623.86814641
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.08567511
PAW double counting = 61765.53979416 -60144.66190197
entropy T*S EENTRO = 0.00174353
eigenvalues EBANDS = -2530.95998363
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.41006708 eV
energy without entropy = -417.41181061 energy(sigma->0) = -417.41064826
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12995
total energy-change (2. order) :-0.4555296E-01 (-0.8278020E-03)
number of electron 674.0000013 magnetization 0.6317213
augmentation part 200.1825418 magnetization 0.5654657
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.097040 electrons x Angstroem
Tr[quadrupol] -14399.325671
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000275 eV
added-field ion interaction 2.619200 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29462E-01 rms(broyden)= 0.29458E-01
rms(prec ) = 0.30711E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4227
23.3513 5.9914 2.6602 2.6602 2.2267 2.2267 1.8282 1.3606 1.3606 1.3002
1.3002 0.9812 0.9812 0.7153 0.7153 0.6864 0.6864 0.6563 0.5066 0.5066
0.5366 0.3694 0.3694 0.1249 0.3744 0.3596 0.3253 0.3223 0.2996 0.2786
0.2283 0.2450 0.2450 0.2486 0.2422 0.1922 0.1902 0.1719 0.1690 0.1679
0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.27111166
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399590.99610589
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.99786200
PAW double counting = 61775.96565060 -60155.11778394
entropy T*S EENTRO = 0.00141678
eigenvalues EBANDS = -2566.20101345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.45562004 eV
energy without entropy = -417.45703683 energy(sigma->0) = -417.45609231
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12207
total energy-change (2. order) :-0.3900385E-01 (-0.5064544E-03)
number of electron 674.0000013 magnetization 0.4030367
augmentation part 200.1886494 magnetization 0.3080527
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.159449 electrons x Angstroem
Tr[quadrupol] -14398.283756
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000744 eV
added-field ion interaction 11.439663 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39150E-01 rms(broyden)= 0.39148E-01
rms(prec ) = 0.45022E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4430
23.5202 6.9786 2.7435 2.7435 2.2092 2.2092 2.0461 1.5032 1.5032 1.2221
1.2221 0.9631 0.9631 0.7153 0.7153 0.7377 0.7377 0.6189 0.5809 0.5809
0.5068 0.5068 0.3694 0.3694 0.3826 0.1249 0.3465 0.3316 0.3147 0.3008
0.2714 0.2283 0.2450 0.2450 0.2475 0.2421 0.1922 0.1902 0.1719 0.1690
0.1679 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.09110708
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399567.12955060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.92866713
PAW double counting = 61784.39433008 -60163.58941149
entropy T*S EENTRO = 0.00115935
eigenvalues EBANDS = -2598.81416763
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.49462389 eV
energy without entropy = -417.49578324 energy(sigma->0) = -417.49501034
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11253
total energy-change (2. order) :-0.6443774E-01 (-0.2037479E-03)
number of electron 674.0000013 magnetization 0.0292523
augmentation part 200.1929978 magnetization -0.0295548
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.174772 electrons x Angstroem
Tr[quadrupol] -14397.847965
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000894 eV
added-field ion interaction 15.667780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38186E-01 rms(broyden)= 0.38185E-01
rms(prec ) = 0.47207E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4838
23.8727 8.4197 2.9858 2.9858 2.1815 2.1815 2.0346 1.6650 1.6650 1.2318
1.2318 0.9645 0.9645 0.7153 0.7153 0.8265 0.8265 0.6587 0.6587 0.5068
0.5068 0.5562 0.3694 0.3694 0.4072 0.1249 0.3617 0.3411 0.3296 0.3115
0.2964 0.2699 0.2283 0.2450 0.2450 0.2472 0.2420 0.1922 0.1902 0.1719
0.1690 0.1679 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1369.31907433
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399555.71010430
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.84351847
PAW double counting = 61785.96549407 -60165.18263830
entropy T*S EENTRO = 0.00113391
eigenvalues EBANDS = -2614.41878200
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.55906163 eV
energy without entropy = -417.56019553 energy(sigma->0) = -417.55943959
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11695
total energy-change (2. order) :-0.6920359E-01 (-0.3181215E-03)
number of electron 674.0000013 magnetization -0.0193794
augmentation part 200.1935917 magnetization -0.0063079
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.179559 electrons x Angstroem
Tr[quadrupol] -14397.552602
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000943 eV
added-field ion interaction 17.168418 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22639E-01 rms(broyden)= 0.22639E-01
rms(prec ) = 0.27294E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4810
23.9404 8.9795 2.9654 2.9654 2.1935 2.1935 1.8027 1.8027 1.7625 1.2319
1.2319 1.0886 1.0886 0.7153 0.7153 0.8295 0.8295 0.6404 0.6404 0.5067
0.5067 0.5567 0.5567 0.3694 0.3694 0.3957 0.1249 0.3554 0.3410 0.3231
0.3123 0.2945 0.2684 0.2283 0.2450 0.2450 0.2467 0.2421 0.1922 0.1902
0.1719 0.1690 0.1679 0.1668
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.81966193
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399549.55813686
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.76405733
PAW double counting = 61783.61896769 -60162.83137023
entropy T*S EENTRO = 0.00133430
eigenvalues EBANDS = -2622.06602158
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62826521 eV
energy without entropy = -417.62959952 energy(sigma->0) = -417.62870998
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10833
total energy-change (2. order) :-0.2365661E-01 (-0.7327836E-04)
number of electron 674.0000013 magnetization -0.0652649
augmentation part 200.1900406 magnetization -0.0426162
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.169699 electrons x Angstroem
Tr[quadrupol] -14397.543829
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000842 eV
added-field ion interaction 16.731908 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25355E-01 rms(broyden)= 0.25355E-01
rms(prec ) = 0.33100E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4825
24.0436 8.1917 2.9055 2.1097 2.1097 1.9011 1.9011 1.7507 1.0939 1.0939
0.9542 0.9542 0.9409 0.7974 0.5892 0.5892 0.6109 0.6109 0.4799 0.4799
0.5006 0.1165 0.3712 0.3610 0.3330 0.3110 0.3039 0.3039 0.2860 0.2691
0.2329 0.2483 0.2483 0.2415 0.1944 0.1910 0.1734 0.1691 0.1691 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.38325316
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399550.36543271
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.74909235
PAW double counting = 61782.68987289 -60161.88931810
entropy T*S EENTRO = 0.00133834
eigenvalues EBANDS = -2620.84396996
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65192182 eV
energy without entropy = -417.65326016 energy(sigma->0) = -417.65236794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11998
total energy-change (2. order) : 0.2531063E-01 (-0.1441398E-03)
number of electron 674.0000013 magnetization 0.0044200
augmentation part 200.1768387 magnetization 0.0435217
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.129147 electrons x Angstroem
Tr[quadrupol] -14397.893125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000488 eV
added-field ion interaction 8.495042 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10068E-01 rms(broyden)= 0.10066E-01
rms(prec ) = 0.11441E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4959
23.8754 9.0792 2.9463 2.3180 2.3180 2.0998 2.0998 1.3055 1.3055 1.0851
1.0851 0.9224 0.9224 0.8497 0.7336 0.5922 0.5922 0.6482 0.5640 0.4867
0.4867 0.1146 0.3903 0.3680 0.1732 0.1688 0.1688 0.1680 0.1944 0.1910
0.3422 0.3171 0.3053 0.3053 0.2982 0.2770 0.2649 0.2330 0.2470 0.2470
0.2421
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.14674185
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399565.52352342
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.81528366
PAW double counting = 61775.54229623 -60154.67873009
entropy T*S EENTRO = 0.00159658
eigenvalues EBANDS = -2597.55351819
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.62661120 eV
energy without entropy = -417.62820777 energy(sigma->0) = -417.62714339
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11451
total energy-change (2. order) :-0.3757425E-01 (-0.8996821E-04)
number of electron 674.0000013 magnetization 0.0130411
augmentation part 200.1710082 magnetization 0.0328744
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.114466 electrons x Angstroem
Tr[quadrupol] -14397.781604
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000383 eV
added-field ion interaction 5.821709 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14385E-01 rms(broyden)= 0.14384E-01
rms(prec ) = 0.21033E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5060
23.8801 9.8262 2.9446 2.5437 2.5437 2.1152 2.1152 1.3934 1.3934 1.0704
1.0704 0.9116 0.9116 0.8921 0.7550 0.6012 0.6012 0.6110 0.6110 0.5314
0.4745 0.4745 0.1114 0.3821 0.3644 0.1732 0.1689 0.1689 0.1679 0.1940
0.1910 0.3383 0.3068 0.3068 0.3135 0.2969 0.2691 0.2327 0.2511 0.2511
0.2414 0.2491
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.47351346
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399566.56177419
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78906390
PAW double counting = 61775.53323671 -60154.65491750
entropy T*S EENTRO = 0.00155618
eigenvalues EBANDS = -2593.86810619
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.66418545 eV
energy without entropy = -417.66574163 energy(sigma->0) = -417.66470418
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10933
total energy-change (2. order) :-0.3759798E-01 (-0.4478525E-04)
number of electron 674.0000013 magnetization -0.0398262
augmentation part 200.1687543 magnetization -0.0262011
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.106674 electrons x Angstroem
Tr[quadrupol] -14397.902379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000333 eV
added-field ion interaction 8.289895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13563E-01 rms(broyden)= 0.13563E-01
rms(prec ) = 0.20286E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5146
24.0163 10.3853 2.9402 2.7114 2.7114 2.1198 2.1198 1.4950 1.4950 1.0530
1.0530 0.9188 0.9188 0.8582 0.8582 0.6040 0.6040 0.7317 0.6792 0.5663
0.4751 0.4751 0.1134 0.3850 0.3850 0.3399 0.3399 0.3070 0.3070 0.3105
0.2976 0.2689 0.2323 0.2487 0.2487 0.2480 0.2416 0.1942 0.1911 0.1734
0.1690 0.1690 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.94174968
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399567.38351158
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.75604779
PAW double counting = 61775.15165418 -60154.27079008
entropy T*S EENTRO = 0.00155274
eigenvalues EBANDS = -2595.52172835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.70178343 eV
energy without entropy = -417.70333617 energy(sigma->0) = -417.70230101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10187
total energy-change (2. order) :-0.2904397E-01 (-0.2420184E-04)
number of electron 674.0000013 magnetization -0.0468088
augmentation part 200.1700535 magnetization -0.0257863
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.094401 electrons x Angstroem
Tr[quadrupol] -14397.873990
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000261 eV
added-field ion interaction 5.927862 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12014E-01 rms(broyden)= 0.12014E-01
rms(prec ) = 0.17946E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5237
23.9753 10.9475 3.1847 2.7012 2.7012 2.1208 2.1208 1.6310 1.6310 1.0360
1.0360 1.0055 1.0055 0.9647 0.9647 0.5823 0.5823 0.7089 0.7089 0.5660
0.5660 0.4900 0.4900 0.1186 0.3931 0.3685 0.1742 0.1675 0.1698 0.1688
0.1949 0.1911 0.3516 0.3222 0.3037 0.3037 0.3130 0.2933 0.2690 0.2321
0.2490 0.2490 0.2415 0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.57978868
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399568.70768308
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.72622180
PAW double counting = 61773.66722605 -60152.79085604
entropy T*S EENTRO = 0.00156807
eigenvalues EBANDS = -2591.83033507
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.73082740 eV
energy without entropy = -417.73239547 energy(sigma->0) = -417.73135009
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10391
total energy-change (2. order) :-0.1362417E-01 (-0.1665571E-04)
number of electron 674.0000013 magnetization -0.0566421
augmentation part 200.1709140 magnetization -0.0374390
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.085239 electrons x Angstroem
Tr[quadrupol] -14397.929762
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000213 eV
added-field ion interaction 5.098190 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68494E-02 rms(broyden)= 0.68490E-02
rms(prec ) = 0.96414E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4450
20.8535 8.4883 2.7934 2.7934 2.4759 2.0633 2.0633 1.8260 1.1212 1.1212
1.0183 0.8524 0.8524 0.6451 0.6451 0.6335 0.6335 0.6653 0.6653 0.0655
0.4117 0.4117 0.3872 0.3775 0.3591 0.1724 0.1698 0.1680 0.1680 0.1919
0.2100 0.3188 0.3107 0.3014 0.2914 0.2688 0.2665 0.2416 0.2479 0.2479
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.75016545
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399570.30987951
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71285486
PAW double counting = 61772.85465898 -60151.98146486
entropy T*S EENTRO = 0.00161019
eigenvalues EBANDS = -2589.39563887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74445158 eV
energy without entropy = -417.74606177 energy(sigma->0) = -417.74498831
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9537
total energy-change (2. order) :-0.1891637E-02 (-0.7179238E-05)
number of electron 674.0000013 magnetization -0.0352579
augmentation part 200.1728362 magnetization -0.0161857
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.083964 electrons x Angstroem
Tr[quadrupol] -14397.979730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000206 eV
added-field ion interaction 4.771452 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59020E-02 rms(broyden)= 0.59012E-02
rms(prec ) = 0.70931E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4639
21.2647 9.5382 2.8433 2.8433 2.5150 2.0835 2.0835 1.8103 1.1681 1.1681
1.1052 0.8551 0.8551 0.6929 0.6929 0.6712 0.6308 0.6308 0.5090 0.5090
0.0345 0.4740 0.4032 0.3844 0.3709 0.1719 0.1679 0.1679 0.1688 0.1914
0.2105 0.3339 0.3184 0.3016 0.2912 0.2982 0.2689 0.2516 0.2516 0.2415
0.2477
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.42343360
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399571.13149722
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70911649
PAW double counting = 61773.09828183 -60152.23425942
entropy T*S EENTRO = 0.00162197
eigenvalues EBANDS = -2588.23628265
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74634321 eV
energy without entropy = -417.74796518 energy(sigma->0) = -417.74688387
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7961
total energy-change (2. order) :-0.1466811E-02 (-0.3696769E-05)
number of electron 674.0000013 magnetization -0.0095872
augmentation part 200.1721592 magnetization 0.0036883
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.081189 electrons x Angstroem
Tr[quadrupol] -14398.018715
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000193 eV
added-field ion interaction 5.098192 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44117E-02 rms(broyden)= 0.44116E-02
rms(prec ) = 0.52646E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4616
21.5789 9.8883 3.0269 2.6472 2.6472 2.0332 2.0332 1.7700 1.1915 1.1915
1.1277 0.8576 0.8576 0.6644 0.6644 0.7043 0.7043 0.6579 0.6365 0.6365
0.0349 0.4501 0.4214 0.3844 0.3788 0.3501 0.1719 0.1677 0.1677 0.1689
0.1913 0.2060 0.3203 0.3223 0.2995 0.2938 0.2756 0.2692 0.2560 0.2415
0.2478 0.2478
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.75018726
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399571.62182910
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70932825
PAW double counting = 61772.96824684 -60152.10150771
entropy T*S EENTRO = 0.00162111
eigenvalues EBANDS = -2588.07709887
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74781002 eV
energy without entropy = -417.74943114 energy(sigma->0) = -417.74835039
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7445
total energy-change (2. order) :-0.2924013E-03 (-0.2529457E-05)
number of electron 674.0000013 magnetization 0.0104706
augmentation part 200.1716985 magnetization 0.0172201
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.078447 electrons x Angstroem
Tr[quadrupol] -14398.057926
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000180 eV
added-field ion interaction 5.160087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26980E-02 rms(broyden)= 0.26978E-02
rms(prec ) = 0.31898E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4656
21.4394 10.2537 3.4106 2.6512 2.6512 1.9819 1.9819 1.5535 1.3140 1.3140
1.2441 0.9478 0.8162 0.8162 0.8469 0.8469 0.7486 0.6380 0.6380 0.6313
0.0564 0.4621 0.4621 0.4017 0.3830 0.3610 0.3454 0.1676 0.1676 0.1719
0.1690 0.1912 0.2069 0.3171 0.3128 0.2995 0.2948 0.2692 0.2415 0.2545
0.2479 0.2479 0.2625
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.81209455
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399572.32990484
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71087757
PAW double counting = 61772.98582112 -60152.11789888
entropy T*S EENTRO = 0.00160969
eigenvalues EBANDS = -2587.43394382
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74810243 eV
energy without entropy = -417.74971212 energy(sigma->0) = -417.74863899
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7374
total energy-change (2. order) :-0.4575051E-03 (-0.2732805E-05)
number of electron 674.0000013 magnetization 0.0051499
augmentation part 200.1715557 magnetization 0.0061672
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.075255 electrons x Angstroem
Tr[quadrupol] -14398.094744
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000166 eV
added-field ion interaction 4.950087 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20744E-02 rms(broyden)= 0.20742E-02
rms(prec ) = 0.25623E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4660
21.4542 10.6369 3.6340 2.6477 2.6477 1.9823 1.9823 1.6942 1.4786 1.4786
1.1005 1.1005 0.8316 0.8316 0.8044 0.8044 0.7853 0.6510 0.6510 0.6432
0.0576 0.5138 0.4551 0.4048 0.3793 0.3619 0.3619 0.1719 0.1676 0.1676
0.1690 0.1912 0.2047 0.3353 0.3182 0.3031 0.2959 0.2900 0.2685 0.2569
0.2543 0.2415 0.2473 0.2473
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.60210927
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399573.19463874
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71183274
PAW double counting = 61773.14534251 -60152.27836699
entropy T*S EENTRO = 0.00161403
eigenvalues EBANDS = -2586.35969493
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74855993 eV
energy without entropy = -417.75017396 energy(sigma->0) = -417.74909794
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6926
total energy-change (2. order) :-0.8820902E-03 (-0.1416065E-05)
number of electron 674.0000013 magnetization 0.0011462
augmentation part 200.1716949 magnetization 0.0022925
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.073995 electrons x Angstroem
Tr[quadrupol] -14398.117082
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000160 eV
added-field ion interaction 5.308775 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.73247E-03 rms(broyden)= 0.73196E-03
rms(prec ) = 0.81752E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1968
11.1700 8.3503 3.3461 2.5973 1.8297 1.8297 1.9509 1.9509 1.1721 1.1721
0.9256 0.9256 0.8078 0.8078 0.8470 0.7246 0.6343 0.6101 0.6101 0.0475
0.5183 0.4029 0.3811 0.1914 0.1721 0.1678 0.1678 0.1687 0.3426 0.3380
0.3163 0.3128 0.2947 0.2813 0.2678 0.2571 0.2404 0.2462 0.2462 0.2471
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.96080219
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399573.25914741
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71051308
PAW double counting = 61773.20520767 -60152.33914218
entropy T*S EENTRO = 0.00160792
eigenvalues EBANDS = -2586.65252548
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74944202 eV
energy without entropy = -417.75104994 energy(sigma->0) = -417.74997799
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5863
total energy-change (2. order) :-0.5283459E-03 (-0.3828426E-06)
number of electron 674.0000013 magnetization -0.0021348
augmentation part 200.1715941 magnetization -0.0002357
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.073679 electrons x Angstroem
Tr[quadrupol] -14398.124564
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000159 eV
added-field ion interaction 5.505906 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77048E-03 rms(broyden)= 0.77010E-03
rms(prec ) = 0.85997E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2065
11.3775 8.6761 3.5955 2.5743 1.8044 1.8044 1.9817 1.9817 1.2773 1.2773
1.2393 0.8331 0.8331 0.8571 0.8571 0.7047 0.6393 0.6031 0.6031 0.0553
0.5187 0.4030 0.3814 0.1912 0.1719 0.1676 0.1676 0.1686 0.3451 0.3323
0.3323 0.3198 0.3094 0.2947 0.2802 0.2678 0.2585 0.2404 0.2439 0.2479
0.2467
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.15793432
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399573.24029037
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71002784
PAW double counting = 61773.31956994 -60152.45340899
entropy T*S EENTRO = 0.00161012
eigenvalues EBANDS = -2586.86865542
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.74997037 eV
energy without entropy = -417.75158049 energy(sigma->0) = -417.75050707
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4749
total energy-change (2. order) :-0.2665052E-03 (-0.2812925E-06)
number of electron 674.0000013 magnetization -0.0011110
augmentation part 200.1715914 magnetization 0.0009725
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.072268 electrons x Angstroem
Tr[quadrupol] -14398.148699
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000153 eV
added-field ion interaction 5.616120 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.80345E-03 rms(broyden)= 0.80309E-03
rms(prec ) = 0.10398E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2150
11.5503 8.7299 3.7715 2.5225 2.1507 1.7955 1.7955 1.7722 1.7722 1.2895
1.2895 0.9170 0.9170 0.8127 0.8127 0.7671 0.6544 0.6544 0.6498 0.5554
0.5082 0.0566 0.4030 0.3806 0.1916 0.1719 0.1676 0.1676 0.1685 0.3491
0.3380 0.3185 0.3089 0.2952 0.2818 0.2287 0.2679 0.2580 0.2527 0.2481
0.2424 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.26815509
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399573.55792549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71028795
PAW double counting = 61773.36935882 -60152.50313662
entropy T*S EENTRO = 0.00160958
eigenvalues EBANDS = -2586.66182840
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75023687 eV
energy without entropy = -417.75184645 energy(sigma->0) = -417.75077340
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4533
total energy-change (2. order) :-0.2414509E-03 (-0.2047725E-06)
number of electron 674.0000013 magnetization -0.0014608
augmentation part 200.1714683 magnetization 0.0001559
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.071114 electrons x Angstroem
Tr[quadrupol] -14398.170068
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000148 eV
added-field ion interaction 5.738603 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81970E-03 rms(broyden)= 0.81936E-03
rms(prec ) = 0.11500E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2178
11.6374 8.8093 3.9129 2.4907 2.3695 1.7987 1.7987 1.8707 1.8707 1.1987
1.1987 1.0116 0.8200 0.8200 0.8910 0.8910 0.7072 0.6278 0.6278 0.6239
0.5356 0.5134 0.0565 0.4031 0.3810 0.3485 0.3387 0.1922 0.1676 0.1676
0.1684 0.1719 0.3184 0.3087 0.2951 0.2818 0.2272 0.2679 0.2576 0.2523
0.2441 0.2441 0.2472
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.39064233
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399573.84845648
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71088114
PAW double counting = 61773.43874141 -60152.57210033
entropy T*S EENTRO = 0.00160621
eigenvalues EBANDS = -2586.49503479
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75047832 eV
energy without entropy = -417.75208453 energy(sigma->0) = -417.75101373
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3729
total energy-change (2. order) :-0.1724486E-03 (-0.1043124E-06)
number of electron 674.0000013 magnetization -0.0045132
augmentation part 200.1714262 magnetization -0.0030137
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.070294 electrons x Angstroem
Tr[quadrupol] -14398.137739
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000145 eV
added-field ion interaction 4.833525 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59734E-03 rms(broyden)= 0.59689E-03
rms(prec ) = 0.82767E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2302
11.7624 8.5954 4.0818 2.7760 2.6188 1.8301 1.8301 1.9449 1.9449 1.2735
1.2735 1.2627 0.8840 0.8840 0.8325 0.8325 0.7716 0.6459 0.6459 0.6389
0.5519 0.0590 0.5091 0.4112 0.3974 0.3815 0.1922 0.1719 0.1676 0.1676
0.1684 0.3487 0.3386 0.2191 0.3185 0.3088 0.2953 0.2817 0.2679 0.2563
0.2518 0.2429 0.2445 0.2475
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.48556831
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399574.10359398
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71125202
PAW double counting = 61773.46170013 -60152.59500062
entropy T*S EENTRO = 0.00160883
eigenvalues EBANDS = -2585.33542764
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75065077 eV
energy without entropy = -417.75225960 energy(sigma->0) = -417.75118705
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4281
total energy-change (2. order) :-0.2513986E-03 (-0.1520911E-06)
number of electron 674.0000013 magnetization 0.0013250
augmentation part 200.1715042 magnetization 0.0031877
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.069382 electrons x Angstroem
Tr[quadrupol] -14398.141170
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000141 eV
added-field ion interaction 4.563780 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32922E-03 rms(broyden)= 0.32836E-03
rms(prec ) = 0.35192E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2079
10.4649 7.0046 4.6502 2.8099 2.0732 2.0732 1.6913 1.5922 1.5922 1.1637
1.1151 1.1151 0.8271 0.7793 0.7793 0.5890 0.5890 0.6823 0.6186 0.5692
0.5692 0.0587 0.4124 0.1886 0.1703 0.1675 0.1675 0.3821 0.3690 0.3473
0.3259 0.2210 0.3097 0.2934 0.2849 0.2647 0.2694 0.2486 0.2422 0.2457
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.21582691
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399574.39846449
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71138357
PAW double counting = 61773.44708634 -60152.58068940
entropy T*S EENTRO = 0.00160816
eigenvalues EBANDS = -2584.77089545
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75090217 eV
energy without entropy = -417.75251033 energy(sigma->0) = -417.75143822
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4035
total energy-change (2. order) : 0.9214862E-05 (-0.1143461E-06)
number of electron 674.0000013 magnetization 0.0013250
augmentation part 200.1715042 magnetization 0.0031877
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.068871 electrons x Angstroem
Tr[quadrupol] -14398.159950
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000139 eV
added-field ion interaction 4.735699 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.38774761
Ewald energy TEWEN = 349705.67260888
-Hartree energ DENC = -399574.59104075
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.71186795
PAW double counting = 61773.47759538 -60152.61112242
entropy T*S EENTRO = 0.00160882
eigenvalues EBANDS = -2584.75079173
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.75089296 eV
energy without entropy = -417.75250177 energy(sigma->0) = -417.75142923
--------------------------------------------------------------------------------------------------------
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 -73.9300 2 -73.9286 3 -73.9318 4 -73.9237 5 -73.9251
6 -73.9072 7 -73.9252 8 -73.9248 9 -73.9081 10 -73.9228
11 -73.9242 12 -73.9241 13 -73.9083 14 -73.9215 15 -73.9231
16 -73.9060 17 -74.4458 18 -74.4395 19 -74.4506 20 -74.4374
21 -74.4436 22 -74.4388 23 -74.4405 24 -74.4135 25 -74.4452
26 -74.4495 27 -74.4366 28 -74.4181 29 -74.4593 30 -74.4513
31 -74.4133 32 -74.4534 33 -74.4344 34 -74.4227 35 -74.4481
36 -74.4327 37 -74.4273 38 -74.4345 39 -74.4347 40 -74.4279
41 -74.4307 42 -74.4415 43 -74.4381 44 -74.4343 45 -74.4322
46 -74.4381 47 -74.4341 48 -74.4252 49 -73.9838 50 -73.8998
51 -74.2297 52 -73.9089 53 -73.9067 54 -73.9276 55 -73.9020
56 -73.9411 57 -73.9028 58 -73.9062 59 -73.9224 60 -73.9353
61 -73.9368 62 -73.9190 63 -73.9443 64 -73.9354 65 -41.1474
66 -40.9051 67 -39.9128 68 -40.6769 69 -77.7874 70 -77.1958
71 -75.9099 72 -76.2653 73 -94.4631
E-fermi : -0.2624 XC(G=0): -5.1519 alpha+bet : -5.3768
Fermi energy: -0.2624352194
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -22.9589 1.00000
2 -22.2725 1.00000
3 -21.5242 1.00000
4 -20.3749 1.00000
5 -10.3338 1.00000
6 -9.8894 1.00000
7 -9.8737 1.00000
8 -9.5521 1.00000
9 -8.5148 1.00000
10 -8.0487 1.00000
11 -8.0438 1.00000
12 -8.0416 1.00000
13 -8.0395 1.00000
14 -8.0337 1.00000
15 -8.0329 1.00000
16 -7.4749 1.00000
17 -7.3704 1.00000
18 -7.3438 1.00000
19 -7.1223 1.00000
20 -7.1089 1.00000
21 -7.1052 1.00000
22 -7.0083 1.00000
23 -6.9679 1.00000
24 -6.9637 1.00000
25 -6.9625 1.00000
26 -6.9445 1.00000
27 -6.9434 1.00000
28 -6.9415 1.00000
29 -6.9390 1.00000
30 -6.9386 1.00000
31 -6.7269 1.00000
32 -6.5053 1.00000
33 -6.5014 1.00000
34 -6.4932 1.00000
35 -6.2202 1.00000
36 -6.2047 1.00000
37 -6.2018 1.00000
38 -6.1997 1.00000
39 -6.1987 1.00000
40 -6.1972 1.00000
41 -6.1962 1.00000
42 -6.1945 1.00000
43 -6.1941 1.00000
44 -6.1927 1.00000
45 -6.1904 1.00000
46 -6.1891 1.00000
47 -6.1880 1.00000
48 -6.1856 1.00000
49 -6.1840 1.00000
50 -6.1824 1.00000
51 -6.1754 1.00000
52 -6.0963 1.00000
53 -6.0930 1.00000
54 -6.0908 1.00000
55 -6.0484 1.00000
56 -6.0435 1.00000
57 -6.0344 1.00000
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spin component 2
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band No. band energies occupation
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336 -0.4248 1.00002
337 -0.4210 1.00003
338 -0.4186 1.00005
339 -0.4161 1.00006
340 -0.3950 1.00057
341 -0.3884 1.00106
342 -0.3831 1.00169
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344 -0.1571 -0.00560
345 -0.1510 -0.00356
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380 2.5451 0.00000
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383 2.7821 0.00000
384 3.0302 0.00000
385 3.0340 0.00000
386 3.0355 0.00000
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
soft charge-density along one line, spin component 2
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
-6.713 0.000 -0.001 -0.012 -0.000 -6.810 0.000 -0.001
0.000 -6.598 -0.000 0.001 -0.012 0.000 -6.697 -0.000
-0.001 -0.000 -6.590 -0.000 0.001 -0.001 -0.000 -6.689
-0.012 0.001 -0.000 -6.599 0.000 -0.012 0.001 -0.000
-0.000 -0.012 0.001 0.000 -6.714 -0.000 -0.011 0.001
-6.810 0.000 -0.001 -0.012 -0.000 -6.890 0.000 -0.001
0.000 -6.697 -0.000 0.001 -0.011 0.000 -6.781 -0.000
-0.001 -0.000 -6.689 -0.000 0.001 -0.001 -0.000 -6.773
-0.012 0.001 -0.000 -6.699 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.810 -0.000 -0.011 0.001
-0.000 0.000 -0.036 -0.000 0.000 -0.000 0.000 -0.035
-0.000 0.000 -0.053 -0.000 0.000 -0.000 0.000 -0.052
-0.000 -0.002 -0.000 0.000 0.000 -0.000 -0.001 -0.000
0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000
-0.000 0.000 -0.000 0.000 0.001 -0.000 0.001 -0.000
0.000 0.000 -0.005 -0.000 -0.000 0.000 0.000 -0.005
0.001 0.000 0.000 0.000 -0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
-6.714 0.000 -0.001 -0.012 -0.000 -6.810 0.000 -0.001
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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) -37.64806
E6 (eV) : -19.8926
E8 (eV) : -17.7554
% 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 385330.64813384588.89505************ -207.34431 287.60203 149.37637
Hartree395507.78698394913.14018************ -84.86819 199.38542 179.96315
E(xc) -2990.73627 -2991.42142 -3010.39201 -0.49252 0.31626 -0.20987
Local ************************798878.48235 266.03176 -480.33564 -337.79892
n-local 309.13134 309.46753 245.85201 -0.54057 0.48935 -0.72388
augment 3336.03521 3337.15608 3450.06513 1.24341 -0.80823 0.48889
Kinetic 9852.90144 9858.32264 10171.79726 25.60994 -6.51134 10.00047
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.61962 -39.55606 -26.57096 0.00084 -0.01876 -0.03431
-------------------------------------------------------------------------------------
Total -66.91216 -65.35798 2.66206 -0.35963 0.11908 1.06189
in kB -34.66431 -33.85916 1.37910 -0.18631 0.06169 0.55012
external pressure = -22.38 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
11.086899940 0.000000000 0.000000000 0.090196539 -0.052074996 0.000000000
5.543449950 9.601537010 0.000000000 0.000000000 0.104149992 0.000000000
0.000000000 0.000000000 29.052410120 0.000000000 0.000000000 0.034420552
length of vectors
11.086899940 11.086899941 29.052410120 0.104149992 0.104149992 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.488E+02 0.882E+02 -.276E+03 0.528E+02 -.949E+02 0.274E+03 -.403E+01 0.689E+01 0.127E+01 0.183E-04 -.116E-03 0.191E-03
-.477E+02 -.669E+02 -.254E+03 0.514E+02 0.725E+02 0.250E+03 -.372E+01 -.566E+01 0.387E+01 0.434E-04 0.392E-04 0.107E-03
-.362E+02 0.120E+01 -.315E+03 0.430E+02 -.948E+00 0.316E+03 -.698E+01 -.285E+00 -.173E+01 -.705E-04 -.377E-04 0.221E-03
0.524E+02 -.794E+02 -.325E+03 -.559E+02 0.867E+02 0.326E+03 0.348E+01 -.731E+01 -.149E+01 -.953E-04 0.417E-04 0.285E-03
0.172E+01 0.278E+02 -.170E+04 -.330E+02 -.224E+02 0.172E+04 0.312E+02 -.549E+01 -.222E+02 -.874E-04 -.278E-03 0.112E-02
0.142E+03 0.612E+02 -.187E+04 -.160E+03 -.983E+02 0.186E+04 0.181E+02 0.371E+02 0.416E+01 -.403E-03 -.144E-03 0.176E-02
-.313E+03 0.284E+02 -.143E+04 0.359E+03 -.294E+02 0.142E+04 -.470E+02 0.106E+01 0.854E+01 0.405E-03 -.237E-03 0.266E-02
0.138E+03 -.246E+03 -.142E+04 -.161E+03 0.289E+03 0.144E+04 0.223E+02 -.426E+02 -.151E+02 -.265E-03 0.323E-03 0.294E-02
0.896E+02 0.190E+03 -.146E+04 -.938E+02 -.197E+03 0.146E+04 0.592E+01 0.691E+01 -.211E+01 -.838E-04 -.369E-03 0.268E-02
-----------------------------------------------------------------------------------------------
-.192E+02 0.917E+01 0.261E+02 0.270E-12 0.568E-13 0.146E-10 0.192E+02 -.917E+01 -.257E+02 -.572E-03 -.796E-03 -.361E+00
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08086 6.39920 29.04151 -0.004514 0.004778 -0.061231
9.69552 8.79868 29.04103 -0.000516 -0.003171 -0.062913
8.31016 6.39927 29.04129 0.003678 0.005614 -0.062356
6.92370 8.79955 29.03867 -0.002321 0.003395 -0.082038
12.46680 3.99806 29.04341 0.000247 -0.000245 -0.045217
11.08029 1.59783 29.03970 -0.003347 0.002841 -0.076134
9.69559 3.99803 29.03931 -0.000210 -0.003099 -0.078832
2.76588 1.59818 29.04355 -0.002702 0.004630 -0.051137
15.23859 8.80060 29.03910 -0.001536 0.005173 -0.073012
13.85257 6.39952 29.04219 -0.002358 0.001906 -0.046209
12.46720 8.79927 29.03945 0.001283 0.003291 -0.074404
5.53789 6.39955 29.04142 -0.000355 0.003196 -0.050102
8.31077 1.59731 29.03953 0.003370 0.000932 -0.077324
6.92433 3.99803 29.04146 0.000444 0.001500 -0.050567
5.53824 1.59738 29.04295 -0.000700 0.000378 -0.048991
4.15166 3.99820 29.04215 -0.003567 0.001668 -0.056449
12.46698 7.19695 2.27593 0.003960 -0.009359 -0.001997
11.08265 4.79867 2.27568 0.009003 -0.004388 -0.006824
9.69596 7.19802 2.27876 0.003135 -0.003276 0.017968
2.76946 4.79557 2.28483 0.008436 -0.009690 0.040034
11.08036 9.59843 2.27589 -0.003691 -0.001825 -0.004020
4.15134 2.40098 2.28465 -0.005626 0.003081 0.031716
8.31138 9.59930 2.27479 0.006249 0.002157 -0.010331
1.38693 2.40093 2.28147 0.029450 0.013083 0.018119
8.31042 4.79883 2.27361 0.000825 -0.002996 -0.010083
6.92489 7.19883 2.27389 0.001073 -0.001497 -0.002677
5.53505 4.79635 2.28001 -0.006210 -0.007695 0.019685
15.23888 7.19428 2.27601 0.000326 -0.024692 0.003814
9.69740 2.39640 2.27528 0.010580 -0.000501 -0.004260
13.85407 9.59995 2.27507 0.000434 -0.001395 -0.007811
6.91984 2.39917 2.27673 -0.020647 0.008200 -0.000383
16.62536 9.60073 2.27353 0.010461 0.001495 -0.014655
5.52807 3.19631 4.54078 0.008035 -0.001136 0.066077
4.15441 5.58776 4.54527 0.004297 0.011517 0.075647
2.78029 3.20045 4.55926 -0.008154 -0.004679 0.075432
12.46771 5.59424 4.53004 -0.004163 0.001967 0.068852
6.92934 0.79480 4.52334 0.002014 0.002965 0.053839
11.08606 7.99428 4.52668 0.004641 0.005482 0.053156
4.15325 0.78936 4.52846 -0.001055 -0.002175 0.066184
13.85839 7.99582 4.52104 0.001186 0.003144 0.052120
9.69753 5.59031 4.52915 -0.002284 -0.005209 0.055832
8.31606 3.18696 4.51556 -0.003245 0.001250 0.046506
6.92868 5.59848 4.52059 0.003501 0.001470 0.057782
11.08705 3.19070 4.52337 -0.003733 0.000904 0.059307
8.30995 7.99488 4.52683 -0.006119 0.001633 0.055459
1.38105 0.79613 4.52285 -0.001287 -0.000861 0.053740
5.53651 7.99937 4.51732 -0.000440 0.000329 0.051188
9.69858 0.79326 4.53209 0.001116 0.001640 0.047968
6.94861 3.98534 6.77975 -0.004344 -0.003487 -0.028537
5.54886 1.56563 6.81907 -0.001351 0.005468 0.002013
4.15056 3.98237 6.88533 -0.004328 0.000335 -0.035952
8.31668 1.58372 6.83686 -0.001916 0.000273 0.000909
5.55281 6.40809 6.81148 -0.009811 -0.007191 0.007623
15.24269 8.79093 6.82904 0.000466 0.003289 -0.007164
13.84499 6.40424 6.82236 0.005340 -0.004502 -0.000102
12.47232 8.78680 6.82724 -0.001854 0.003694 -0.007844
2.76101 1.56672 6.82399 0.001698 0.006824 0.003795
12.44932 3.98945 6.82650 0.002618 -0.000340 -0.002476
11.08307 1.58585 6.83048 -0.004595 0.000829 -0.002667
9.70233 3.98677 6.83090 0.000952 0.004765 0.000032
9.69917 8.78168 6.82879 -0.004854 -0.000118 -0.009210
8.31786 6.38986 6.83909 -0.003910 -0.001356 0.013203
6.92755 8.78742 6.82559 0.000072 -0.002004 -0.009657
11.08104 6.38953 6.83111 -0.003991 -0.000637 -0.010152
7.30127 3.39730 9.54876 -0.029819 0.176330 -0.095654
7.28542 4.93251 9.21217 -0.017421 -0.118253 -0.052394
5.19631 4.17267 9.37593 -0.099649 -0.033139 -0.135895
3.83322 4.98168 9.31396 -0.043271 -0.035843 0.007162
6.79764 4.22809 9.71284 -0.047827 -0.048379 -0.653418
4.22263 4.10155 9.13388 -0.143569 0.029951 0.037484
8.53389 4.46350 11.74904 -1.073156 0.053138 0.465436
6.47107 5.70655 12.42211 -0.223525 0.459149 -0.086448
7.08102 4.46494 12.01452 1.679083 -0.500524 0.589443
-----------------------------------------------------------------------------------
total drift: 0.000092 0.000375 -0.001198
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.3989512495 eV
energy without entropy= -455.4005600665 energy(sigma->0) = -455.39948752
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.376 0.215 7.202 7.793
2 0.376 0.215 7.203 7.793
3 0.376 0.215 7.202 7.793
4 0.375 0.215 7.203 7.793
5 0.375 0.215 7.203 7.793
6 0.376 0.214 7.205 7.795
7 0.375 0.215 7.203 7.793
8 0.375 0.215 7.203 7.793
9 0.375 0.214 7.205 7.794
10 0.375 0.215 7.203 7.793
11 0.375 0.215 7.203 7.793
12 0.375 0.215 7.203 7.793
13 0.375 0.214 7.205 7.794
14 0.375 0.215 7.203 7.793
15 0.375 0.215 7.203 7.793
16 0.376 0.214 7.203 7.793
17 0.366 0.275 7.198 7.839
18 0.366 0.275 7.198 7.839
19 0.366 0.275 7.197 7.839
20 0.366 0.274 7.198 7.837
21 0.366 0.275 7.198 7.839
22 0.366 0.274 7.198 7.838
23 0.366 0.275 7.199 7.839
24 0.365 0.274 7.202 7.841
25 0.366 0.275 7.198 7.839
26 0.367 0.275 7.198 7.839
27 0.366 0.274 7.198 7.838
28 0.365 0.274 7.201 7.840
29 0.367 0.275 7.196 7.838
30 0.366 0.275 7.196 7.837
31 0.365 0.274 7.202 7.841
32 0.366 0.275 7.196 7.838
33 0.366 0.275 7.197 7.838
34 0.365 0.273 7.198 7.836
35 0.366 0.275 7.194 7.834
36 0.366 0.273 7.198 7.837
37 0.366 0.273 7.199 7.838
38 0.365 0.273 7.198 7.837
39 0.366 0.274 7.198 7.838
40 0.366 0.273 7.199 7.839
41 0.365 0.272 7.199 7.836
42 0.367 0.275 7.198 7.839
43 0.366 0.274 7.199 7.840
44 0.366 0.274 7.198 7.838
45 0.365 0.273 7.199 7.837
46 0.366 0.274 7.198 7.838
47 0.366 0.274 7.199 7.839
48 0.366 0.274 7.199 7.839
49 0.377 0.224 7.215 7.816
50 0.375 0.213 7.210 7.799
51 0.354 0.237 7.169 7.761
52 0.376 0.215 7.204 7.796
53 0.376 0.215 7.213 7.804
54 0.376 0.215 7.201 7.792
55 0.376 0.215 7.210 7.801
56 0.376 0.216 7.200 7.793
57 0.374 0.212 7.208 7.795
58 0.375 0.213 7.208 7.796
59 0.376 0.215 7.202 7.792
60 0.376 0.217 7.202 7.795
61 0.376 0.216 7.200 7.792
62 0.377 0.217 7.204 7.798
63 0.376 0.216 7.200 7.792
64 0.376 0.216 7.200 7.792
65 1.147 0.609 0.346 2.102
66 1.135 0.617 0.340 2.092
67 1.136 0.718 0.335 2.189
68 1.167 0.622 0.348 2.137
69 0.147 0.643 0.000 0.790
70 0.147 0.639 0.000 0.786
71 0.155 0.621 0.000 0.776
72 0.155 0.624 0.000 0.779
73 0.524 0.692 0.109 1.324
--------------------------------------------------
tot 29.42 21.46 462.32 513.21
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): 5835.527
User time (sec): 4583.834
System time (sec): 1251.694
Elapsed time (sec): 5848.038
Maximum memory used (kb): 217628.
Average memory used (kb): N/A
Minor page faults: 432032
Major page faults: 7
Voluntary context switches: 3622