iterations/neb3_max1_image03_iter25_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.10.15 19:25:03
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.667 0.667 0.999- 2 2.77 3 2.77 11 2.77 10 2.77 7 2.77 5 2.77 17 2.80 18 2.80
19 2.81
2 0.417 0.917 0.999- 3 2.77 1 2.77 4 2.77 11 2.77 15 2.77 8 2.77 23 2.80 21 2.80
19 2.81
3 0.417 0.667 0.999- 2 2.77 1 2.77 4 2.77 12 2.77 7 2.77 14 2.77 25 2.80 26 2.80
19 2.81
4 0.167 0.917 0.999- 12 2.77 8 2.77 9 2.77 6 2.77 2 2.77 3 2.77 32 2.81 23 2.81
26 2.81
5 0.917 0.417 0.999- 7 2.77 8 2.77 16 2.77 6 2.77 1 2.77 10 2.77 18 2.80 24 2.81
20 2.82
6 0.917 0.167 0.999- 13 2.77 9 2.77 7 2.77 4 2.77 5 2.77 8 2.77 29 2.80 32 2.81
24 2.82
7 0.667 0.417 0.999- 14 2.77 5 2.77 6 2.77 13 2.77 3 2.77 1 2.77 25 2.81 18 2.81
29 2.81
8 0.167 0.167 0.999- 4 2.77 5 2.77 16 2.77 2 2.77 6 2.77 15 2.77 23 2.80 24 2.81
22 2.82
9 0.917 0.917 0.999- 13 2.77 6 2.77 11 2.77 4 2.77 10 2.77 12 2.77 30 2.81 32 2.81
28 2.82
10 0.917 0.667 0.999- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.80 28 2.80
20 2.82
11 0.667 0.917 0.999- 15 2.77 10 2.77 9 2.77 13 2.77 1 2.77 2 2.77 21 2.81 30 2.81
17 2.81
12 0.167 0.667 0.999- 4 2.77 3 2.77 10 2.77 9 2.77 16 2.77 14 2.77 26 2.80 28 2.80
27 2.81
13 0.667 0.167 0.999- 6 2.77 9 2.77 7 2.77 11 2.77 15 2.77 14 2.77 30 2.81 29 2.81
31 2.82
14 0.417 0.417 0.999- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.80 31 2.80
27 2.81
15 0.417 0.167 0.999- 11 2.77 2 2.77 14 2.77 13 2.77 16 2.77 8 2.77 31 2.80 21 2.80
22 2.82
16 0.167 0.417 0.999- 8 2.77 5 2.77 12 2.77 10 2.77 15 2.77 14 2.77 27 2.81 22 2.81
20 2.81
17 0.750 0.750 0.079- 38 2.75 40 2.76 36 2.76 18 2.77 19 2.77 28 2.77 21 2.77 20 2.78
30 2.78 10 2.80 1 2.80 11 2.81
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 2.78 5 2.80 1 2.80 7 2.81
19 0.500 0.750 0.079- 45 2.75 38 2.75 41 2.76 25 2.77 26 2.77 21 2.77 17 2.77 18 2.77
23 2.77 1 2.81 3 2.81 2 2.81
20 0.001 0.499 0.079- 36 2.75 34 2.76 22 2.76 27 2.76 24 2.76 35 2.76 28 2.77 18 2.78
17 2.78 16 2.81 5 2.82 10 2.82
21 0.500 1.000 0.078- 39 2.75 37 2.76 38 2.76 23 2.77 19 2.77 31 2.77 17 2.77 30 2.78
22 2.78 2 2.80 15 2.80 11 2.81
22 0.250 0.251 0.079- 33 2.75 39 2.76 20 2.76 24 2.76 35 2.76 27 2.76 31 2.77 23 2.77
21 2.78 16 2.81 8 2.82 15 2.82
23 0.250 0.000 0.078- 46 2.75 39 2.76 45 2.76 21 2.77 19 2.77 24 2.77 26 2.77 22 2.77
32 2.77 2 2.80 8 2.80 4 2.81
24 0.001 0.251 0.079- 44 2.75 46 2.75 22 2.76 20 2.76 23 2.77 18 2.77 35 2.77 29 2.78
32 2.78 8 2.81 5 2.81 6 2.82
25 0.500 0.500 0.078- 43 2.75 42 2.76 41 2.76 19 2.77 26 2.77 18 2.77 31 2.77 29 2.78
27 2.78 14 2.80 3 2.80 7 2.81
26 0.250 0.750 0.078- 47 2.75 43 2.76 45 2.76 25 2.77 19 2.77 23 2.77 28 2.77 32 2.77
27 2.78 3 2.80 12 2.80 4 2.81
27 0.250 0.500 0.079- 43 2.75 34 2.76 33 2.76 20 2.76 22 2.76 28 2.76 31 2.77 26 2.78
25 2.78 16 2.81 14 2.81 12 2.81
28 0.000 0.749 0.079- 40 2.75 47 2.75 27 2.76 20 2.77 17 2.77 34 2.77 26 2.77 30 2.78
32 2.78 12 2.80 10 2.80 9 2.82
29 0.750 0.250 0.078- 42 2.75 44 2.75 48 2.76 32 2.77 30 2.77 18 2.77 25 2.78 24 2.78
31 2.78 6 2.80 13 2.81 7 2.81
30 0.750 0.000 0.078- 37 2.75 40 2.76 48 2.76 29 2.77 32 2.77 21 2.78 17 2.78 31 2.78
28 2.78 9 2.81 13 2.81 11 2.81
31 0.499 0.250 0.079- 42 2.75 37 2.76 27 2.77 33 2.77 22 2.77 21 2.77 25 2.77 30 2.78
29 2.78 15 2.80 14 2.80 13 2.82
32 1.000 0.000 0.078- 46 2.75 47 2.76 48 2.76 29 2.77 30 2.77 23 2.77 26 2.77 24 2.78
28 2.78 6 2.81 9 2.81 4 2.81
33 0.333 0.333 0.156- 35 2.75 22 2.75 34 2.76 27 2.76 31 2.77 49 2.77 39 2.77 43 2.78
37 2.78 42 2.79 50 2.80 51 2.82
34 0.084 0.582 0.156- 35 2.75 33 2.76 20 2.76 27 2.76 28 2.77 36 2.77 43 2.77 40 2.78
47 2.78 53 2.79 55 2.79 51 2.83
35 0.084 0.333 0.157- 33 2.75 34 2.75 22 2.76 20 2.76 36 2.77 24 2.77 39 2.77 44 2.78
46 2.78 58 2.78 57 2.79 51 2.80
36 0.834 0.583 0.156- 20 2.75 18 2.76 17 2.76 38 2.77 41 2.77 44 2.77 35 2.77 34 2.77
40 2.77 55 2.79 58 2.80 64 2.80
37 0.584 0.083 0.156- 30 2.75 31 2.76 21 2.76 42 2.76 48 2.77 40 2.77 38 2.77 39 2.78
33 2.78 50 2.78 56 2.81 52 2.81
38 0.584 0.833 0.156- 17 2.75 19 2.75 21 2.76 36 2.77 39 2.77 40 2.77 37 2.77 41 2.78
45 2.78 61 2.80 56 2.80 64 2.80
39 0.334 0.082 0.156- 21 2.75 22 2.76 23 2.76 45 2.77 38 2.77 33 2.77 46 2.77 35 2.77
37 2.78 57 2.79 50 2.79 61 2.80
40 0.834 0.833 0.156- 28 2.75 17 2.76 30 2.76 47 2.76 48 2.77 38 2.77 37 2.77 36 2.77
34 2.78 55 2.80 56 2.80 54 2.80
41 0.584 0.582 0.156- 18 2.76 25 2.76 19 2.76 43 2.77 36 2.77 42 2.77 44 2.77 45 2.78
38 2.78 64 2.80 60 2.80 62 2.81
42 0.584 0.332 0.155- 29 2.75 31 2.75 25 2.76 49 2.76 37 2.76 48 2.77 44 2.77 41 2.77
43 2.78 33 2.79 60 2.81 52 2.82
43 0.334 0.583 0.156- 27 2.75 25 2.75 26 2.76 45 2.77 41 2.77 34 2.77 47 2.77 49 2.78
33 2.78 42 2.78 53 2.79 62 2.81
44 0.834 0.333 0.156- 24 2.75 29 2.75 18 2.76 46 2.76 48 2.77 42 2.77 41 2.77 36 2.77
35 2.78 58 2.79 60 2.80 59 2.81
45 0.334 0.833 0.156- 19 2.75 26 2.76 23 2.76 43 2.77 39 2.77 47 2.77 46 2.77 41 2.78
38 2.78 63 2.79 61 2.80 62 2.81
46 0.083 0.083 0.156- 24 2.75 32 2.75 23 2.75 44 2.76 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.79 59 2.80 63 2.81
47 0.083 0.833 0.156- 28 2.75 26 2.75 32 2.76 40 2.76 48 2.77 46 2.77 45 2.77 43 2.77
34 2.78 53 2.79 54 2.80 63 2.80
48 0.834 0.083 0.156- 32 2.76 30 2.76 29 2.76 42 2.77 47 2.77 37 2.77 46 2.77 40 2.77
44 2.77 59 2.79 52 2.80 54 2.80
49 0.420 0.415 0.233- 66 2.60 60 2.75 42 2.76 52 2.76 62 2.76 33 2.77 43 2.78 53 2.79
50 2.80 51 2.80
50 0.420 0.163 0.234- 56 2.75 61 2.76 52 2.77 37 2.78 57 2.79 51 2.79 39 2.79 49 2.80
33 2.80
51 0.168 0.415 0.236- 68 2.65 67 2.71 57 2.79 50 2.79 58 2.79 55 2.80 49 2.80 53 2.80
35 2.80 33 2.82 34 2.83
52 0.668 0.165 0.235- 49 2.76 54 2.77 59 2.77 50 2.77 56 2.77 60 2.77 48 2.80 37 2.81
42 2.82
53 0.168 0.667 0.234- 63 2.75 54 2.76 62 2.76 34 2.79 43 2.79 47 2.79 55 2.79 49 2.79
51 2.80
54 0.918 0.916 0.235- 53 2.76 52 2.77 55 2.77 59 2.77 56 2.77 63 2.77 48 2.80 47 2.80
40 2.80
55 0.916 0.667 0.235- 56 2.75 64 2.77 54 2.77 58 2.79 34 2.79 36 2.79 53 2.79 40 2.80
51 2.80
56 0.668 0.915 0.235- 50 2.75 55 2.75 54 2.77 64 2.77 52 2.77 61 2.77 38 2.80 40 2.80
37 2.81
57 0.168 0.163 0.235- 63 2.75 61 2.76 59 2.77 46 2.79 51 2.79 39 2.79 50 2.79 35 2.79
58 2.80
58 0.916 0.416 0.235- 60 2.75 64 2.76 59 2.77 35 2.78 55 2.79 44 2.79 51 2.79 36 2.80
57 2.80
59 0.918 0.165 0.235- 52 2.77 57 2.77 58 2.77 54 2.77 60 2.77 63 2.77 48 2.79 46 2.80
44 2.81
60 0.668 0.415 0.235- 58 2.75 49 2.75 64 2.77 59 2.77 62 2.77 52 2.77 41 2.80 44 2.80
42 2.81
61 0.418 0.915 0.235- 64 2.76 62 2.76 50 2.76 57 2.76 63 2.77 56 2.77 38 2.80 45 2.80
39 2.80
62 0.418 0.666 0.235- 61 2.76 64 2.76 53 2.76 49 2.76 63 2.77 60 2.77 41 2.81 43 2.81
45 2.81
63 0.168 0.915 0.235- 53 2.75 57 2.75 54 2.77 62 2.77 61 2.77 59 2.77 45 2.79 47 2.80
46 2.81
64 0.667 0.666 0.235- 61 2.76 58 2.76 62 2.76 55 2.77 60 2.77 56 2.77 41 2.80 36 2.80
38 2.80
65 0.477 0.351 0.331- 69 0.99 66 1.61 67 2.22
66 0.397 0.513 0.316- 69 1.01 65 1.61 67 2.23 49 2.60
67 0.250 0.431 0.323- 70 1.01 69 1.56 68 1.58 65 2.22 66 2.23 51 2.71
68 0.086 0.511 0.321- 70 0.97 67 1.58 51 2.65
69 0.385 0.438 0.332- 65 0.99 66 1.01 67 1.56
70 0.168 0.421 0.314- 68 0.97 67 1.01
71 0.529 0.470 0.405-
72 0.284 0.598 0.429-
73 0.405 0.465 0.420-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6663
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
position of ions in fractional coordinates (direct lattice)
0.666581520 0.666784320 0.999205700
0.416711870 0.916647590 0.999197310
0.416713860 0.666781400 0.999215970
0.166653460 0.916743480 0.999083170
0.916614880 0.416646000 0.999233010
0.916509390 0.166616020 0.999075120
0.666691490 0.416668700 0.999090690
0.166594750 0.166692050 0.999221810
0.916537010 0.916969970 0.999108030
0.916555630 0.666888840 0.999233410
0.666679060 0.916754410 0.999098950
0.166630580 0.666861360 0.999242360
0.666924910 0.166611000 0.999082030
0.416818600 0.416683550 0.999236930
0.416832340 0.166623960 0.999231700
0.166657190 0.416723820 0.999144430
0.750146570 0.749702860 0.078518430
0.750163150 0.500099040 0.078487890
0.500120980 0.749911410 0.078712500
0.000780150 0.499492650 0.078985840
0.499887010 0.999945430 0.078496430
0.249548290 0.250561510 0.078906320
0.250229530 0.000037990 0.078448280
0.000700280 0.250528860 0.078741900
0.500026530 0.500170510 0.078455270
0.250202890 0.749970870 0.078482630
0.249688340 0.499617340 0.078821500
0.000494520 0.749059500 0.078612390
0.750432980 0.249689520 0.078483890
0.750138980 0.000136640 0.078487320
0.499216070 0.250305280 0.078583170
0.999959210 0.000184700 0.078435240
0.332678220 0.333134460 0.156240920
0.084234870 0.582067390 0.156472210
0.084466550 0.333477730 0.156725700
0.833679590 0.582882000 0.155882940
0.584085330 0.083016670 0.155653440
0.584060730 0.832886090 0.155768690
0.333936340 0.082491010 0.155799120
0.834080800 0.832914050 0.155624070
0.583976290 0.582445070 0.155884860
0.584468170 0.332187370 0.155458860
0.333843360 0.583152990 0.155686110
0.834195780 0.332555780 0.155652900
0.333584960 0.832854830 0.155819790
0.083483350 0.083087600 0.155615700
0.083293660 0.833185850 0.155553770
0.833886360 0.082814130 0.155982980
0.419868560 0.415257590 0.233469970
0.419567870 0.163197050 0.234487670
0.168027250 0.414613260 0.236443170
0.668194900 0.165115950 0.235155150
0.167793090 0.667206640 0.234466960
0.917593940 0.915669730 0.234886520
0.916004240 0.666911230 0.234683890
0.667934420 0.915241870 0.234782560
0.167978620 0.163322240 0.234563910
0.915775260 0.415625710 0.234675490
0.917548330 0.165289160 0.234888890
0.667957230 0.415391850 0.234961910
0.418031240 0.914702280 0.234824770
0.417954210 0.665541370 0.235331280
0.167754070 0.915267470 0.234756960
0.667246980 0.665590530 0.234911530
0.476741870 0.351244160 0.330645710
0.396961570 0.513290350 0.316326970
0.250396300 0.431291520 0.322916770
0.085652070 0.510636420 0.321024610
0.385161150 0.438449350 0.332171630
0.167578550 0.421217170 0.313986030
0.528695600 0.470497270 0.404677430
0.284474690 0.598302110 0.428953800
0.404875780 0.465183560 0.419606100
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065513 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716664 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420552 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716664 0.034716664 0.034420552
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205630 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471666 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66658152 0.66678432 0.99920570
0.41671187 0.91664759 0.99919731
0.41671386 0.66678140 0.99921597
0.16665346 0.91674348 0.99908317
0.91661488 0.41664600 0.99923301
0.91650939 0.16661602 0.99907512
0.66669149 0.41666870 0.99909069
0.16659475 0.16669205 0.99922181
0.91653701 0.91696997 0.99910803
0.91655563 0.66688884 0.99923341
0.66667906 0.91675441 0.99909895
0.16663058 0.66686136 0.99924236
0.66692491 0.16661100 0.99908203
0.41681860 0.41668355 0.99923693
0.41683234 0.16662396 0.99923170
0.16665719 0.41672382 0.99914443
0.75014657 0.74970286 0.07851843
0.75016315 0.50009904 0.07848789
0.50012098 0.74991141 0.07871250
0.00078015 0.49949265 0.07898584
0.49988701 0.99994543 0.07849643
0.24954829 0.25056151 0.07890632
0.25022953 0.00003799 0.07844828
0.00070028 0.25052886 0.07874190
0.50002653 0.50017051 0.07845527
0.25020289 0.74997087 0.07848263
0.24968834 0.49961734 0.07882150
0.00049452 0.74905950 0.07861239
0.75043298 0.24968952 0.07848389
0.75013898 0.00013664 0.07848732
0.49921607 0.25030528 0.07858317
0.99995921 0.00018470 0.07843524
0.33267822 0.33313446 0.15624092
0.08423487 0.58206739 0.15647221
0.08446655 0.33347773 0.15672570
0.83367959 0.58288200 0.15588294
0.58408533 0.08301667 0.15565344
0.58406073 0.83288609 0.15576869
0.33393634 0.08249101 0.15579912
0.83408080 0.83291405 0.15562407
0.58397629 0.58244507 0.15588486
0.58446817 0.33218737 0.15545886
0.33384336 0.58315299 0.15568611
0.83419578 0.33255578 0.15565290
0.33358496 0.83285483 0.15581979
0.08348335 0.08308760 0.15561570
0.08329366 0.83318585 0.15555377
0.83388636 0.08281413 0.15598298
0.41986856 0.41525759 0.23346997
0.41956787 0.16319705 0.23448767
0.16802725 0.41461326 0.23644317
0.66819490 0.16511595 0.23515515
0.16779309 0.66720664 0.23446696
0.91759394 0.91566973 0.23488652
0.91600424 0.66691123 0.23468389
0.66793442 0.91524187 0.23478256
0.16797862 0.16332224 0.23456391
0.91577526 0.41562571 0.23467549
0.91754833 0.16528916 0.23488889
0.66795723 0.41539185 0.23496191
0.41803124 0.91470228 0.23482477
0.41795421 0.66554137 0.23533128
0.16775407 0.91526747 0.23475696
0.66724698 0.66559053 0.23491153
0.47674187 0.35124416 0.33064571
0.39696157 0.51329035 0.31632697
0.25039630 0.43129152 0.32291677
0.08565207 0.51063642 0.32102461
0.38516115 0.43844935 0.33217163
0.16757855 0.42121717 0.31398603
0.52869560 0.47049727 0.40467743
0.28447469 0.59830211 0.42895380
0.40487578 0.46518356 0.41960610
position of ions in cartesian coordinates (Angst):
11.08660819 6.40215435 29.02933368
9.70143291 8.80122580 29.02908993
8.31633424 6.40212632 29.02963205
6.92959189 8.80214649 29.02577389
12.47207377 4.00044201 29.03012710
11.08487552 1.59976989 29.02554002
9.70132398 4.00065996 29.02599236
2.77106838 1.60049989 29.02980172
15.24473135 8.80432114 29.02649613
13.85862555 6.40315791 29.03013872
12.47338630 8.80225143 29.02623234
5.54412918 6.40289406 29.03039874
8.31772953 1.59972169 29.02574077
6.93109056 4.00080254 29.03024099
5.54505006 1.59984613 29.03008904
4.15779926 4.00118920 29.02755364
12.47274032 7.19829979 2.28114962
11.08925784 4.80171946 2.28026236
9.70188769 7.20030219 2.28678782
2.77756198 4.79589719 2.29472901
11.08534478 9.60101309 2.28051047
4.15569214 2.40577562 2.29241876
2.77448037 0.00036476 2.27911160
1.39655814 2.40546213 2.28764196
8.31641434 4.80240568 2.27931467
6.93140044 7.20087309 2.28010955
5.53787340 4.79709440 2.28995454
4.15785658 7.19212254 2.28387939
9.70411677 2.39740318 2.28014615
8.31747331 0.00131195 2.28024580
6.92231345 2.40331542 2.28303047
11.08747163 0.00177340 2.27873275
5.53508438 3.19860286 4.53917527
4.16056505 5.58874161 4.54589480
2.78508931 3.20189878 4.55325930
12.47409946 5.59656312 4.52877509
6.93589440 0.79708763 4.52210756
11.09248530 7.99698665 4.52545585
4.15960359 0.79204049 4.52633991
13.86458780 7.99725511 4.52125429
9.70324185 5.59236792 4.52883087
8.32140422 3.18950934 4.51645454
6.93396739 5.59916504 4.52305670
11.09215152 3.19304664 4.52209187
8.31531220 7.99668651 4.52694043
1.38616351 0.79776867 4.52101112
5.54219258 7.99986481 4.51921190
9.70429067 0.79514294 4.53168149
6.95700042 3.98711114 6.78286529
5.55638170 1.56694252 6.81243193
4.16128919 3.98092458 6.86924392
8.32352204 1.58536691 6.83182383
5.55893186 6.40620927 6.81183026
15.24924161 8.79183684 6.82401948
13.85263646 6.40337288 6.81813260
12.47891966 8.78772872 6.82099920
2.76773083 1.56814454 6.81464689
12.45710906 3.99064565 6.81788855
11.08903876 1.58702999 6.82408834
9.70827896 3.98840024 6.82620975
9.70527690 8.78254783 6.82222550
8.32321183 6.39022012 6.83694083
6.93361205 8.78797452 6.82025545
11.08736836 6.39069213 6.82474609
7.23269387 3.37248382 9.60605473
7.24647262 4.92837631 9.19006083
5.16696171 4.14106151 9.38151040
3.78030340 4.90289451 9.32653859
6.70076520 4.20978768 9.65038639
4.19292295 4.04433226 9.12205088
8.46977333 4.51749697 11.75685462
6.47060027 5.74461988 12.46214167
7.06753909 4.46647719 12.19056846
--------------------------------------------------------------------------------------------------------
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 4763 (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) : 0.4213788E+04 (-0.2537946E+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 244,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14400.258949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000996 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65118542
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399750.49490425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47217088
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00294316
eigenvalues EBANDS = 2458.94653356
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4213.78843620 eV
energy without entropy = 4213.78549304 energy(sigma->0) = 4213.78745514
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11000
total energy-change (2. order) :-0.4319469E+04 (-0.3923221E+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 244,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14400.258949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000996 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65118542
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399750.49490425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47217088
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00222937
eigenvalues EBANDS = -1860.51691326
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -105.68018315 eV
energy without entropy = -105.67795378 energy(sigma->0) = -105.67944003
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10248
total energy-change (2. order) :-0.3217469E+03 (-0.3007259E+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 244,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14400.258949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000996 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65118542
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399750.49490425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47217088
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01326143
eigenvalues EBANDS = -2182.27929631
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -427.42707539 eV
energy without entropy = -427.44033682 energy(sigma->0) = -427.43149587
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10768
total energy-change (2. order) :-0.8486664E+01 (-0.8388542E+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 244,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14400.258949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000996 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65118542
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399750.49490425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47217088
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01515627
eigenvalues EBANDS = -2190.76785544
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.91373968 eV
energy without entropy = -435.92889596 energy(sigma->0) = -435.91879177
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11160
total energy-change (2. order) :-0.2908420E+00 (-0.2901542E+00)
number of electron 674.0000013 magnetization 69.8791548
augmentation part 188.3662145 magnetization 53.6168795
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 -0.000313 electrons x Angstroem
Tr[quadrupol] -14400.258949
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.000996 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.99699E+01 rms(broyden)= 0.99695E+01
rms(prec ) = 0.10045E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65118542
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399750.49490425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.47217088
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01508963
eigenvalues EBANDS = -2191.05863079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -436.20458168 eV
energy without entropy = -436.21967131 energy(sigma->0) = -436.20961156
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9709
total energy-change (2. order) : 0.4995745E+02 (-0.1101929E+02)
number of electron 674.0000014 magnetization 66.9775537
augmentation part 199.1981557 magnetization 48.9902728
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.676682 electrons x Angstroem
Tr[quadrupol] -14385.612788
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.013396 eV
added-field ion interaction 10.231067 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70802E+01 rms(broyden)= 0.70797E+01
rms(prec ) = 0.74307E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9517
0.9517
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.86985183
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -398892.37500307
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.59563252
PAW double counting = 52083.76360577 -50375.75341909
entropy T*S EENTRO = 0.00487577
eigenvalues EBANDS = -2924.71125598
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -386.24712853 eV
energy without entropy = -386.25200430 energy(sigma->0) = -386.24875378
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10665
total energy-change (2. order) :-0.2574894E+03 (-0.2693660E+02)
number of electron 674.0000013 magnetization 65.2123766
augmentation part 186.4820823 magnetization 45.2493108
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 -4.834499 electrons x Angstroem
Tr[quadrupol] -14408.264979
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.683772 eV
added-field ion interaction -101.943777 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12377E+02 rms(broyden)= 0.12376E+02
rms(prec ) = 0.15902E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6955
1.1703 0.2207
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1251.02463167
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399799.69755667
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.51287376
PAW double counting = 56473.39281890 -54802.72113797
entropy T*S EENTRO = 0.01446010
eigenvalues EBANDS = -2113.62123592
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -643.73656241 eV
energy without entropy = -643.75102251 energy(sigma->0) = -643.74138244
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10300
total energy-change (2. order) : 0.1211698E+03 (-0.1150709E+02)
number of electron 674.0000015 magnetization 62.6962592
augmentation part 196.7030561 magnetization 49.9943799
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 3.414019 electrons x Angstroem
Tr[quadrupol] -14409.920475
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.340989 eV
added-field ion interaction 122.921459 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.93227E+01 rms(broyden)= 0.93223E+01
rms(prec ) = 0.11178E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6901
1.5247 0.3823 0.1633
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1476.23265117
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399470.31293848
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.90111225
PAW double counting = 58756.44656007 -57112.96956615
entropy T*S EENTRO = 0.00483755
eigenvalues EBANDS = -2520.22801923
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -522.56677910 eV
energy without entropy = -522.57161665 energy(sigma->0) = -522.56839161
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10279
total energy-change (2. order) : 0.1308831E+03 (-0.6719515E+01)
number of electron 674.0000014 magnetization 60.3434729
augmentation part 202.2503182 magnetization 47.9663318
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.346290 electrons x Angstroem
Tr[quadrupol] -14387.090330
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003508 eV
added-field ion interaction 12.468151 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.44181E+01 rms(broyden)= 0.44179E+01
rms(prec ) = 0.54133E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7463
1.8452 0.5984 0.4084 0.1333
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.11682397
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -398864.91138615
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.44788111
PAW double counting = 61298.27461720 -59682.38942781
entropy T*S EENTRO = -0.00364697
eigenvalues EBANDS = -2860.57710768
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.68366262 eV
energy without entropy = -391.68001565 energy(sigma->0) = -391.68244697
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10145
total energy-change (2. order) : 0.1418779E+02 (-0.3060650E+01)
number of electron 674.0000014 magnetization 58.5718208
augmentation part 201.1253073 magnetization 42.2491402
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.818998 electrons x Angstroem
Tr[quadrupol] -14396.767617
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.019623 eV
added-field ion interaction -27.044352 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.29377E+01 rms(broyden)= 0.29372E+01
rms(prec ) = 0.36895E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7277
2.0052 0.6801 0.4088 0.4088 0.1356
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1326.58820521
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399180.17868639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.47111475
PAW double counting = 61664.79919751 -60041.82043945
entropy T*S EENTRO = 0.00307260
eigenvalues EBANDS = -2501.71691884
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -377.49587089 eV
energy without entropy = -377.49894349 energy(sigma->0) = -377.49689509
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10348
total energy-change (2. order) :-0.2480258E+02 (-0.1732932E+01)
number of electron 674.0000015 magnetization 57.0115768
augmentation part 200.3756917 magnetization 42.7501068
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 1.220575 electrons x Angstroem
Tr[quadrupol] -14403.481434
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.043585 eV
added-field ion interaction 54.871951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.49364E+01 rms(broyden)= 0.49361E+01
rms(prec ) = 0.67281E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7045
2.2330 0.7842 0.4345 0.4345 0.1396 0.2013
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1408.48054693
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399287.19374404
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.40912436
PAW double counting = 62142.30442537 -60522.02866873
entropy T*S EENTRO = 0.00916597
eigenvalues EBANDS = -2497.63788835
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.29845477 eV
energy without entropy = -402.30762074 energy(sigma->0) = -402.30151010
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9830
total energy-change (2. order) : 0.2403460E+02 (-0.6233573E+00)
number of electron 674.0000015 magnetization 56.4229843
augmentation part 200.7764298 magnetization 42.1814962
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.946975 electrons x Angstroem
Tr[quadrupol] -14397.969372
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.026235 eV
added-field ion interaction 34.095765 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27883E+01 rms(broyden)= 0.27882E+01
rms(prec ) = 0.33643E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6429
1.9914 0.7405 0.7405 0.3279 0.3279 0.1382 0.2340
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.72171022
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399206.65570167
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 370.94233003
PAW double counting = 62700.97256360 -61087.32658735
entropy T*S EENTRO = 0.00465893
eigenvalues EBANDS = -2527.28140863
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -378.26385114 eV
energy without entropy = -378.26851007 energy(sigma->0) = -378.26540411
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9990
total energy-change (2. order) : 0.2963917E+01 (-0.2049970E+00)
number of electron 674.0000015 magnetization 55.6524691
augmentation part 200.9751177 magnetization 39.4784150
DIPCOR: dipole corrections for dipol
direction 3 min pos 250,
dipolmoment 0.000000 0.000000 0.797380 electrons x Angstroem
Tr[quadrupol] -14396.807134
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.018601 eV
added-field ion interaction 16.814128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19659E+01 rms(broyden)= 0.19658E+01
rms(prec ) = 0.25004E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5935
2.0066 0.6764 0.6764 0.3441 0.3441 0.3618 0.1391 0.1993
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1370.44770824
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399193.97513974
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 371.60396861
PAW double counting = 62188.52031954 -60569.24665009
entropy T*S EENTRO = -0.00127579
eigenvalues EBANDS = -2526.00744868
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.29993420 eV
energy without entropy = -375.29865841 energy(sigma->0) = -375.29950894
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10356
total energy-change (2. order) :-0.1349185E+01 (-0.1573398E+00)
number of electron 674.0000014 magnetization 53.6866329
augmentation part 200.9255182 magnetization 38.0576559
DIPCOR: dipole corrections for dipol
direction 3 min pos 249,
dipolmoment 0.000000 0.000000 0.556512 electrons x Angstroem
Tr[quadrupol] -14395.360639
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009061 eV
added-field ion interaction 10.074598 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11623E+01 rms(broyden)= 0.11622E+01
rms(prec ) = 0.12373E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6210
2.0792 0.7438 0.7438 0.5726 0.3843 0.3843 0.1388 0.3309 0.2108
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.71771798
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399172.81704536
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 368.98899897
PAW double counting = 62125.95249909 -60505.62395944
entropy T*S EENTRO = -0.01261045
eigenvalues EBANDS = -2540.21330397
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -376.64911948 eV
energy without entropy = -376.63650902 energy(sigma->0) = -376.64491599
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10572
total energy-change (2. order) :-0.5605782E+01 (-0.1396089E+00)
number of electron 674.0000014 magnetization 51.5681857
augmentation part 200.9205021 magnetization 35.6479100
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.361394 electrons x Angstroem
Tr[quadrupol] -14394.536384
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003821 eV
added-field ion interaction 8.698895 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15936E+01 rms(broyden)= 0.15935E+01
rms(prec ) = 0.19928E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6325
2.0018 0.8207 0.8207 0.6813 0.6813 0.3578 0.3578 0.1388 0.2194 0.2459
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.34725554
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399174.76833485
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 365.69209458
PAW double counting = 62276.96906023 -60657.98195558
entropy T*S EENTRO = -0.00437812
eigenvalues EBANDS = -2537.86722668
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -382.25490115 eV
energy without entropy = -382.25052303 energy(sigma->0) = -382.25344178
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10501
total energy-change (2. order) :-0.2616430E+01 (-0.9814728E-01)
number of electron 674.0000014 magnetization 49.7077967
augmentation part 200.4917710 magnetization 34.5488614
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.272760 electrons x Angstroem
Tr[quadrupol] -14396.706011
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002177 eV
added-field ion interaction 8.193070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16233E+01 rms(broyden)= 0.16233E+01
rms(prec ) = 0.20607E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6414
1.6285 1.6285 0.8114 0.6634 0.6634 0.3453 0.3453 0.3788 0.1388 0.2060
0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.84307489
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399251.11357326
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.78226007
PAW double counting = 62234.91425501 -60614.55164647
entropy T*S EENTRO = -0.01227503
eigenvalues EBANDS = -2464.09200964
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.87133071 eV
energy without entropy = -384.85905568 energy(sigma->0) = -384.86723903
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10399
total energy-change (2. order) :-0.2443978E+01 (-0.7584452E-01)
number of electron 674.0000014 magnetization 46.6751486
augmentation part 200.2759230 magnetization 31.1063715
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 0.119952 electrons x Angstroem
Tr[quadrupol] -14398.488701
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000421 eV
added-field ion interaction 3.960952 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13293E+01 rms(broyden)= 0.13292E+01
rms(prec ) = 0.17473E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6867
1.9192 1.9192 0.9240 0.6482 0.6482 0.6630 0.3497 0.3497 0.1388 0.2639
0.2081 0.2081
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.61271220
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399310.33182426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.03143354
PAW double counting = 62119.16838096 -60497.09044875
entropy T*S EENTRO = -0.00666762
eigenvalues EBANDS = -2403.05747885
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.31530906 eV
energy without entropy = -387.30864144 energy(sigma->0) = -387.31308652
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11389
total energy-change (2. order) :-0.3730788E+01 (-0.1257878E+00)
number of electron 674.0000014 magnetization 44.4113757
augmentation part 200.1355554 magnetization 29.7620742
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.108995 electrons x Angstroem
Tr[quadrupol] -14401.001215
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000348 eV
added-field ion interaction 3.273958 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89285E+00 rms(broyden)= 0.89281E+00
rms(prec ) = 0.10392E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6853
2.0506 2.0506 1.0050 0.6548 0.6548 0.6652 0.3521 0.3521 0.1388 0.3000
0.2724 0.2151 0.1973
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92579119
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399366.96503746
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.82753017
PAW double counting = 62147.82477421 -60526.18609506
entropy T*S EENTRO = -0.00868666
eigenvalues EBANDS = -2345.82295701
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.04609689 eV
energy without entropy = -391.03741024 energy(sigma->0) = -391.04320134
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10881
total energy-change (2. order) :-0.3318324E+01 (-0.7396385E-01)
number of electron 674.0000014 magnetization 40.8286673
augmentation part 200.2131943 magnetization 26.9088308
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.087159 electrons x Angstroem
Tr[quadrupol] -14401.852957
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000222 eV
added-field ion interaction 4.178348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.65129E+00 rms(broyden)= 0.65127E+00
rms(prec ) = 0.72061E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7066
2.1705 2.1705 0.7080 0.7080 0.9585 0.8481 0.4620 0.3566 0.3566 0.3517
0.1388 0.2484 0.2076 0.2076
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.83030657
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399377.83630828
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 357.15842593
PAW double counting = 62130.49442209 -60509.27530989
entropy T*S EENTRO = -0.01969066
eigenvalues EBANDS = -2336.07485049
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -394.36442100 eV
energy without entropy = -394.34473035 energy(sigma->0) = -394.35785745
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11603
total energy-change (2. order) :-0.4002640E+01 (-0.1232245E+00)
number of electron 674.0000014 magnetization 37.8494577
augmentation part 200.3580476 magnetization 25.3332867
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.064240 electrons x Angstroem
Tr[quadrupol] -14402.234419
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000121 eV
added-field ion interaction 3.271296 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.72787E+00 rms(broyden)= 0.72787E+00
rms(prec ) = 0.83076E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7168
2.2411 2.2411 0.9348 0.9348 0.7628 0.7628 0.5406 0.5406 0.3519 0.3519
0.1388 0.2888 0.2503 0.2126 0.1995
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1356.92335635
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399374.00717447
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.52957268
PAW double counting = 62085.84301809 -60465.10959159
entropy T*S EENTRO = -0.02271839
eigenvalues EBANDS = -2339.88210728
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -398.36706089 eV
energy without entropy = -398.34434250 energy(sigma->0) = -398.35948809
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11404
total energy-change (2. order) :-0.2443146E+01 (-0.8673065E-01)
number of electron 674.0000014 magnetization 33.4130355
augmentation part 200.3736949 magnetization 22.1533369
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.041251 electrons x Angstroem
Tr[quadrupol] -14402.762413
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000050 eV
added-field ion interaction 2.223701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.76388E+00 rms(broyden)= 0.76387E+00
rms(prec ) = 0.88130E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7408
2.4828 2.3138 1.0754 1.0754 0.6833 0.6833 0.7350 0.7350 0.3520 0.3520
0.1388 0.3084 0.2663 0.2076 0.2056 0.2374
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.87583239
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399379.51768397
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 353.05303774
PAW double counting = 62043.57112475 -60422.82010609
entropy T*S EENTRO = -0.01974994
eigenvalues EBANDS = -2334.31124512
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -400.81020653 eV
energy without entropy = -400.79045658 energy(sigma->0) = -400.80362321
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12285
total energy-change (2. order) :-0.3164416E+01 (-0.1469716E+00)
number of electron 674.0000014 magnetization 27.9406190
augmentation part 200.2946577 magnetization 18.2834655
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 0.006326 electrons x Angstroem
Tr[quadrupol] -14403.743369
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction 0.303282 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70612E+00 rms(broyden)= 0.70611E+00
rms(prec ) = 0.80579E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8376
3.9108 2.2448 1.3877 1.3877 0.6803 0.6803 0.7302 0.7302 0.4679 0.3531
0.3531 0.1388 0.3006 0.2503 0.1993 0.2119 0.2119
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.95546213
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399396.48099861
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 350.95068784
PAW double counting = 61954.45545795 -60333.18873217
entropy T*S EENTRO = -0.00655135
eigenvalues EBANDS = -2317.01853201
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.97462250 eV
energy without entropy = -403.96807116 energy(sigma->0) = -403.97243872
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12586
total energy-change (2. order) :-0.3300564E+01 (-0.1629094E+00)
number of electron 674.0000014 magnetization 22.2138728
augmentation part 200.1397552 magnetization 14.6176229
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.075870 electrons x Angstroem
Tr[quadrupol] -14405.144441
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000168 eV
added-field ion interaction -3.410820 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61981E+00 rms(broyden)= 0.61980E+00
rms(prec ) = 0.69920E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9649
6.3793 2.2129 1.4635 1.4635 0.6934 0.6934 0.7807 0.7807 0.5750 0.3531
0.3531 0.1388 0.3412 0.2858 0.2516 0.2114 0.2002 0.1910
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.24119300
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399421.77866486
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.52867623
PAW double counting = 61843.62260842 -60221.70369875
entropy T*S EENTRO = -0.01727335
eigenvalues EBANDS = -2289.52661054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.27518613 eV
energy without entropy = -407.25791278 energy(sigma->0) = -407.26942835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12339
total energy-change (2. order) :-0.3119349E+01 (-0.1329968E+00)
number of electron 674.0000014 magnetization 19.9553753
augmentation part 200.0111772 magnetization 15.0960824
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.212345 electrons x Angstroem
Tr[quadrupol] -14406.998929
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001319 eV
added-field ion interaction -9.546128 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58450E+00 rms(broyden)= 0.58449E+00
rms(prec ) = 0.61136E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9347
6.5895 2.2484 1.4795 1.4795 0.6949 0.6949 0.7926 0.7926 0.5607 0.3531
0.3531 0.3439 0.1388 0.2855 0.2529 0.2115 0.1988 0.1923 0.0975
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.10473395
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399452.16551071
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.98179101
PAW double counting = 61742.41841258 -60120.16845341
entropy T*S EENTRO = -0.02493529
eigenvalues EBANDS = -2253.89915747
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.39453562 eV
energy without entropy = -410.36960033 energy(sigma->0) = -410.38622386
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10892
total energy-change (2. order) :-0.1682706E+01 (-0.1909605E-01)
number of electron 674.0000014 magnetization 20.2596112
augmentation part 199.9719799 magnetization 16.3721708
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.278112 electrons x Angstroem
Tr[quadrupol] -14407.771408
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002263 eV
added-field ion interaction -12.502741 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52748E+00 rms(broyden)= 0.52748E+00
rms(prec ) = 0.53922E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8999
6.5430 2.2243 1.4673 1.4673 0.6946 0.6946 0.7908 0.7908 0.5693 0.3531
0.3531 0.2316 0.3516 0.1388 0.2877 0.2539 0.2118 0.1999 0.1999 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.14717683
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399463.17277425
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.43535828
PAW double counting = 61687.01935697 -60064.46806178
entropy T*S EENTRO = -0.02133080
eigenvalues EBANDS = -2240.37555070
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.07724171 eV
energy without entropy = -412.05591091 energy(sigma->0) = -412.07013145
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10635
total energy-change (2. order) :-0.1985750E+00 (-0.1848824E-02)
number of electron 674.0000014 magnetization 19.0823946
augmentation part 199.9773957 magnetization 15.0774977
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.265670 electrons x Angstroem
Tr[quadrupol] -14407.692573
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002065 eV
added-field ion interaction -11.943398 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52944E+00 rms(broyden)= 0.52944E+00
rms(prec ) = 0.54068E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8997
6.7694 2.2347 1.4854 1.4854 0.6940 0.6940 0.7864 0.7864 0.5733 0.4187
0.4187 0.3531 0.3531 0.3520 0.1388 0.2876 0.2538 0.2124 0.2064 0.2064
0.1838
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.70671810
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399462.02252873
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.22184456
PAW double counting = 61694.44931645 -60071.95409601
entropy T*S EENTRO = -0.02202487
eigenvalues EBANDS = -2242.01362995
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.27581672 eV
energy without entropy = -412.25379185 energy(sigma->0) = -412.26847510
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10965
total energy-change (2. order) :-0.5205787E+00 (-0.3489865E-02)
number of electron 674.0000014 magnetization 12.6250789
augmentation part 199.9606839 magnetization 9.0925782
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.297929 electrons x Angstroem
Tr[quadrupol] -14408.050886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002597 eV
added-field ion interaction -13.393624 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.53523E+00 rms(broyden)= 0.53523E+00
rms(prec ) = 0.55056E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0066
8.4527 2.1961 1.5244 1.5244 1.0690 1.0690 0.6923 0.6923 0.7357 0.7357
0.6511 0.3531 0.3531 0.3736 0.1388 0.2961 0.2618 0.2419 0.2112 0.2022
0.1869 0.1829
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1340.25596041
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399466.95965180
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.76377184
PAW double counting = 61680.12777105 -60057.56242541
entropy T*S EENTRO = -0.01786271
eigenvalues EBANDS = -2235.76254255
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -412.79639545 eV
energy without entropy = -412.77853274 energy(sigma->0) = -412.79044121
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14376
total energy-change (2. order) :-0.1511765E+01 (-0.4462825E-01)
number of electron 674.0000014 magnetization 6.4453703
augmentation part 199.9577833 magnetization 4.5326090
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.466446 electrons x Angstroem
Tr[quadrupol] -14408.984169
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006365 eV
added-field ion interaction -36.278209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45530E+00 rms(broyden)= 0.45529E+00
rms(prec ) = 0.48080E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1935
12.6746 2.0141 1.8754 1.8754 1.1138 1.1138 0.8509 0.6952 0.6952 0.6614
0.6614 0.4645 0.3532 0.3532 0.3417 0.1388 0.2914 0.2549 0.2455 0.2111
0.2017 0.1863 0.1768
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1317.36760722
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399483.24348335
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.42947477
PAW double counting = 61629.94214765 -60007.34004133
entropy T*S EENTRO = 0.00684888
eigenvalues EBANDS = -2196.82929821
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.30816065 eV
energy without entropy = -414.31500953 energy(sigma->0) = -414.31044361
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13913
total energy-change (2. order) :-0.3619432E+00 (-0.1905517E-01)
number of electron 674.0000014 magnetization 5.0388559
augmentation part 199.9504403 magnetization 4.1451917
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.586651 electrons x Angstroem
Tr[quadrupol] -14410.571366
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.010069 eV
added-field ion interaction -31.624431 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47329E+00 rms(broyden)= 0.47327E+00
rms(prec ) = 0.52230E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2063
13.8351 1.9887 1.9887 1.9613 0.9699 0.9699 0.8693 0.6960 0.6960 0.6951
0.6951 0.4820 0.3532 0.3532 0.3897 0.1388 0.3213 0.2903 0.2521 0.2324
0.2114 0.2018 0.1860 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1322.01768119
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399491.69299549
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 342.01126414
PAW double counting = 61605.18861660 -59982.75195331
entropy T*S EENTRO = 0.00630136
eigenvalues EBANDS = -2192.80760206
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.67010385 eV
energy without entropy = -414.67640521 energy(sigma->0) = -414.67220430
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11549
total energy-change (2. order) : 0.2864316E-01 (-0.5271334E-02)
number of electron 674.0000014 magnetization 4.8968732
augmentation part 199.9472940 magnetization 4.2769939
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.581771 electrons x Angstroem
Tr[quadrupol] -14410.996730
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009902 eV
added-field ion interaction -24.418205 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.45450E+00 rms(broyden)= 0.45450E+00
rms(prec ) = 0.52521E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2386
14.9383 2.0304 2.0304 1.9781 0.9963 0.9963 0.9059 0.9059 0.6966 0.6966
0.6541 0.5941 0.5941 0.3531 0.3531 0.3506 0.1388 0.2956 0.2561 0.2463
0.2112 0.2015 0.1876 0.1818 0.1729
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.22407374
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399488.61124646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.99492119
PAW double counting = 61611.65962897 -59989.34222690
entropy T*S EENTRO = 0.00465310
eigenvalues EBANDS = -2202.92984805
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.64146069 eV
energy without entropy = -414.64611378 energy(sigma->0) = -414.64301172
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11352
total energy-change (2. order) :-0.2533382E+00 (-0.5278357E-02)
number of electron 674.0000014 magnetization 3.3946491
augmentation part 199.9610668 magnetization 2.7236886
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.563101 electrons x Angstroem
Tr[quadrupol] -14410.429748
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009276 eV
added-field ion interaction -21.954487 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39694E+00 rms(broyden)= 0.39693E+00
rms(prec ) = 0.44928E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3496
17.9488 2.0577 2.0577 2.0053 1.1345 1.1345 1.0987 1.0987 0.6952 0.6952
0.6407 0.6407 0.5874 0.3532 0.3532 0.3911 0.3225 0.1388 0.2916 0.2539
0.2450 0.2111 0.2017 0.1871 0.1780 0.1670
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1331.68841762
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399468.11780067
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.62033795
PAW double counting = 61623.12765634 -60000.90802837
entropy T*S EENTRO = 0.00495027
eigenvalues EBANDS = -2225.66891569
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -414.89479884 eV
energy without entropy = -414.89974911 energy(sigma->0) = -414.89644893
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12080
total energy-change (2. order) :-0.7534471E+00 (-0.7785830E-02)
number of electron 674.0000014 magnetization 2.7564071
augmentation part 200.0204776 magnetization 2.3331595
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -0.511290 electrons x Angstroem
Tr[quadrupol] -14409.715193
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007648 eV
added-field ion interaction -18.408949 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31894E+00 rms(broyden)= 0.31894E+00
rms(prec ) = 0.38053E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4140
20.0258 2.2238 2.2238 1.8437 1.2869 1.2869 1.0991 1.0991 0.6950 0.6950
0.6945 0.6945 0.5499 0.5331 0.3532 0.3532 0.3617 0.1388 0.2969 0.2855
0.2524 0.2405 0.2111 0.2017 0.1862 0.1796 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1335.23558377
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399434.78584798
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.56140114
PAW double counting = 61625.82128615 -60003.84810366
entropy T*S EENTRO = 0.00497597
eigenvalues EBANDS = -2261.99612509
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -415.64824598 eV
energy without entropy = -415.65322195 energy(sigma->0) = -415.64990464
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11031
total energy-change (2. order) :-0.5876721E+00 (-0.3524951E-02)
number of electron 674.0000014 magnetization 2.6144973
augmentation part 200.0411540 magnetization 2.3141596
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.480507 electrons x Angstroem
Tr[quadrupol] -14408.538231
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006755 eV
added-field ion interaction -30.203540 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.27485E+00 rms(broyden)= 0.27485E+00
rms(prec ) = 0.33421E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4133
20.7545 2.3495 2.3495 1.6756 1.4019 1.4019 1.0706 1.0706 0.6957 0.6957
0.7382 0.7382 0.5516 0.5516 0.3532 0.3532 0.3871 0.1388 0.3176 0.2997
0.2516 0.2516 0.2302 0.2111 0.2018 0.1861 0.1792 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1323.44188587
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399413.12637726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.76194752
PAW double counting = 61661.05087577 -60039.44327469
entropy T*S EENTRO = 0.00489601
eigenvalues EBANDS = -2271.28445500
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.23591806 eV
energy without entropy = -416.24081407 energy(sigma->0) = -416.23755006
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10526
total energy-change (2. order) :-0.2903481E+00 (-0.1519188E-02)
number of electron 674.0000014 magnetization 2.3900647
augmentation part 200.0498761 magnetization 2.1135203
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.454484 electrons x Angstroem
Tr[quadrupol] -14408.493448
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.006043 eV
added-field ion interaction -19.075701 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23316E+00 rms(broyden)= 0.23315E+00
rms(prec ) = 0.28479E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4226
21.5564 2.4871 2.4871 1.5133 1.5133 1.5146 1.0600 1.0600 0.6966 0.6966
0.8100 0.8100 0.5496 0.5496 0.5515 0.3531 0.3531 0.3568 0.3004 0.1388
0.2773 0.2537 0.2409 0.2111 0.2017 0.1882 0.1802 0.1802 0.1655
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1334.57043686
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399397.49735803
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.34917059
PAW double counting = 61684.95780965 -60063.54172129
entropy T*S EENTRO = 0.00438185
eigenvalues EBANDS = -2297.72756946
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.52626611 eV
energy without entropy = -416.53064796 energy(sigma->0) = -416.52772673
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10574
total energy-change (2. order) :-0.1622999E+00 (-0.1170189E-02)
number of electron 674.0000014 magnetization 1.8213823
augmentation part 200.0657960 magnetization 1.5770021
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -0.426795 electrons x Angstroem
Tr[quadrupol] -14408.086915
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005329 eV
added-field ion interaction -14.093318 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.19411E+00 rms(broyden)= 0.19410E+00
rms(prec ) = 0.23405E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4407
22.5586 2.6212 2.6212 1.5593 1.5593 1.4229 1.0901 1.0901 0.9151 0.9151
0.6962 0.6962 0.6083 0.6083 0.5588 0.3532 0.3532 0.3659 0.1388 0.3051
0.3051 0.2749 0.2527 0.2397 0.2111 0.2017 0.1862 0.1795 0.1683 0.1642
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.55353395
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399378.76869183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.06507596
PAW double counting = 61700.71810372 -60079.42094641
entropy T*S EENTRO = 0.00369567
eigenvalues EBANDS = -2321.19792079
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.68856601 eV
energy without entropy = -416.69226168 energy(sigma->0) = -416.68979790
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11069
total energy-change (2. order) :-0.1325953E+00 (-0.1411967E-02)
number of electron 674.0000014 magnetization 1.5042170
augmentation part 200.0976062 magnetization 1.3583596
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 -0.387648 electrons x Angstroem
Tr[quadrupol] -14407.352027
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004396 eV
added-field ion interaction -9.330831 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15144E+00 rms(broyden)= 0.15144E+00
rms(prec ) = 0.18057E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4382
23.0277 2.6787 2.6787 1.5994 1.5994 1.4830 1.0934 1.0934 0.9871 0.9871
0.6954 0.6954 0.6381 0.6381 0.5616 0.3532 0.3532 0.4578 0.3700 0.1388
0.3099 0.2920 0.2564 0.2500 0.2375 0.2111 0.2017 0.1862 0.1795 0.1671
0.1638
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.31695421
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399350.64661318
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.76489683
PAW double counting = 61712.11014185 -60090.91428828
entropy T*S EENTRO = 0.00236982
eigenvalues EBANDS = -2353.81320633
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.82116135 eV
energy without entropy = -416.82353117 energy(sigma->0) = -416.82195129
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10666
total energy-change (2. order) :-0.1096680E+00 (-0.8313242E-03)
number of electron 674.0000014 magnetization 1.4489523
augmentation part 200.1204494 magnetization 1.3468859
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.345187 electrons x Angstroem
Tr[quadrupol] -14406.277530
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003486 eV
added-field ion interaction -15.518180 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12443E+00 rms(broyden)= 0.12443E+00
rms(prec ) = 0.14897E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4352
23.1860 2.7510 2.7510 1.6947 1.6947 1.6844 1.0894 1.0894 1.0274 1.0274
0.6954 0.6954 0.7009 0.7009 0.5570 0.5570 0.3532 0.3532 0.3983 0.3455
0.1388 0.2955 0.2816 0.2599 0.2484 0.2392 0.2111 0.2017 0.1862 0.1795
0.1672 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1338.13051469
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399329.28802587
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.55568930
PAW double counting = 61714.70107867 -60093.51902684
entropy T*S EENTRO = 0.00189860
eigenvalues EBANDS = -2368.87154168
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -416.93082940 eV
energy without entropy = -416.93272800 energy(sigma->0) = -416.93146227
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10864
total energy-change (2. order) :-0.9809553E-01 (-0.7278715E-03)
number of electron 674.0000014 magnetization 1.3953007
augmentation part 200.1347689 magnetization 1.2758824
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.294836 electrons x Angstroem
Tr[quadrupol] -14405.305208
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002543 eV
added-field ion interaction -15.893640 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96260E-01 rms(broyden)= 0.96259E-01
rms(prec ) = 0.11304E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4273
23.3028 2.8017 2.8017 1.7910 1.7910 1.8751 1.1011 1.1011 1.0312 1.0312
0.6957 0.6957 0.7506 0.7506 0.5725 0.5725 0.5033 0.3532 0.3532 0.3584
0.1388 0.3023 0.3023 0.2813 0.2515 0.2446 0.2359 0.2111 0.2017 0.1861
0.1795 0.1671 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1337.75599753
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399306.64974506
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.38033649
PAW double counting = 61718.99197230 -60097.80451696
entropy T*S EENTRO = 0.00163564
eigenvalues EBANDS = -2391.06318860
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.02892493 eV
energy without entropy = -417.03056057 energy(sigma->0) = -417.02947014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10631
total energy-change (2. order) :-0.9152086E-01 (-0.4329245E-03)
number of electron 674.0000014 magnetization 1.2405562
augmentation part 200.1455505 magnetization 1.1069720
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.258241 electrons x Angstroem
Tr[quadrupol] -14404.637813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001951 eV
added-field ion interaction -13.920932 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79619E-01 rms(broyden)= 0.79618E-01
rms(prec ) = 0.90434E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4158
23.4377 3.1238 2.4880 2.0313 1.8834 1.8834 1.1182 1.1182 1.0394 1.0394
0.6958 0.6958 0.8175 0.8175 0.6129 0.6129 0.5377 0.3532 0.3532 0.3639
0.3293 0.3106 0.1388 0.2850 0.2558 0.2481 0.2376 0.2111 0.2017 0.1990
0.1861 0.1795 0.1670 0.1637
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1339.72929785
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399288.54644956
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.23651518
PAW double counting = 61722.53722745 -60101.35352565
entropy T*S EENTRO = 0.00089447
eigenvalues EBANDS = -2411.08298924
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.12044579 eV
energy without entropy = -417.12134026 energy(sigma->0) = -417.12074395
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10797
total energy-change (2. order) :-0.9590475E-01 (-0.3343757E-03)
number of electron 674.0000014 magnetization 0.9926468
augmentation part 200.1576446 magnetization 0.8701844
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.224701 electrons x Angstroem
Tr[quadrupol] -14404.002736
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001477 eV
added-field ion interaction -12.112870 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.64785E-01 rms(broyden)= 0.64784E-01
rms(prec ) = 0.72125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4162
23.5485 3.6314 2.1362 2.1362 1.9871 1.9871 1.1331 1.1331 1.1506 1.1506
0.8982 0.8982 0.6958 0.6958 0.6455 0.6455 0.5526 0.3532 0.3532 0.4264
0.3609 0.3153 0.1388 0.2964 0.2778 0.2537 0.2473 0.2378 0.2111 0.2017
0.1861 0.1795 0.1637 0.1669 0.1710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.53783340
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399271.25236773
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 338.09568997
PAW double counting = 61723.93287209 -60102.75564772
entropy T*S EENTRO = 0.00161263
eigenvalues EBANDS = -2430.13492689
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.21635054 eV
energy without entropy = -417.21796316 energy(sigma->0) = -417.21688808
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11967
total energy-change (2. order) :-0.1198716E+00 (-0.7236574E-03)
number of electron 674.0000014 magnetization 0.7811952
augmentation part 200.1803915 magnetization 0.6732115
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.166101 electrons x Angstroem
Tr[quadrupol] -14402.908698
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000807 eV
added-field ion interaction -8.458391 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42989E-01 rms(broyden)= 0.42986E-01
rms(prec ) = 0.45494E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4398
23.6088 4.6573 2.4994 2.0969 2.0969 1.6135 1.6135 1.1162 1.1162 1.0941
1.0941 0.8916 0.6957 0.6957 0.6878 0.6878 0.5560 0.5560 0.3532 0.3532
0.3646 0.3646 0.1388 0.2995 0.2995 0.2694 0.2536 0.2445 0.2377 0.2111
0.2017 0.1862 0.1795 0.1637 0.1665 0.1683
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.19298234
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399241.12418171
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.91066874
PAW double counting = 61727.08012266 -60105.93834183
entropy T*S EENTRO = 0.00097729
eigenvalues EBANDS = -2463.81703334
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.33622211 eV
energy without entropy = -417.33719940 energy(sigma->0) = -417.33654787
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12413
total energy-change (2. order) :-0.5955777E-01 (-0.1002796E-02)
number of electron 674.0000014 magnetization 0.5078002
augmentation part 200.1983051 magnetization 0.4086316
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.101556 electrons x Angstroem
Tr[quadrupol] -14401.679212
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000302 eV
added-field ion interaction -4.565527 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.42371E-01 rms(broyden)= 0.42368E-01
rms(prec ) = 0.44472E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4600
23.7373 5.6678 2.6208 2.2351 2.2351 1.7268 1.7268 1.1093 1.1093 1.0317
1.0317 0.6957 0.6957 0.7589 0.7589 0.7032 0.7032 0.5966 0.3532 0.3532
0.4485 0.3681 0.3452 0.1388 0.2959 0.2959 0.2674 0.2532 0.2447 0.2371
0.2111 0.2017 0.1861 0.1795 0.1637 0.1664 0.1679
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.08635228
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399208.11376281
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.78700781
PAW double counting = 61740.63956532 -60119.61593485
entropy T*S EENTRO = 0.00103218
eigenvalues EBANDS = -2500.53862355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.39577988 eV
energy without entropy = -417.39681207 energy(sigma->0) = -417.39612394
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11942
total energy-change (2. order) :-0.5196105E-01 (-0.7937952E-03)
number of electron 674.0000014 magnetization 0.2513849
augmentation part 200.2079535 magnetization 0.1840673
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.063333 electrons x Angstroem
Tr[quadrupol] -14400.798944
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000117 eV
added-field ion interaction -2.658236 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.43415E-01 rms(broyden)= 0.43414E-01
rms(prec ) = 0.46831E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4896
23.9870 6.8090 2.6609 2.3915 2.3915 1.7633 1.7633 1.1145 1.1145 1.0615
1.0615 0.9326 0.9326 0.6957 0.6957 0.6724 0.6724 0.5627 0.5627 0.3532
0.3532 0.3807 0.3647 0.1388 0.3114 0.2968 0.2907 0.2595 0.2543 0.2435
0.2374 0.2111 0.2017 0.1861 0.1795 0.1637 0.1664 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.99382803
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399186.13836891
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.70947017
PAW double counting = 61746.38850069 -60125.42193394
entropy T*S EENTRO = 0.00077872
eigenvalues EBANDS = -2524.33859942
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.44774093 eV
energy without entropy = -417.44851965 energy(sigma->0) = -417.44800050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11383
total energy-change (2. order) :-0.8851600E-01 (-0.5182661E-03)
number of electron 674.0000014 magnetization 0.1007557
augmentation part 200.2060397 magnetization 0.0787547
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.062068 electrons x Angstroem
Tr[quadrupol] -14400.493820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000113 eV
added-field ion interaction -2.419951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.37364E-01 rms(broyden)= 0.37363E-01
rms(prec ) = 0.40953E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4965
24.1601 7.5044 2.6047 2.4410 2.4410 1.8197 1.8197 1.1201 1.1201 1.1252
1.1252 0.9734 0.9734 0.6957 0.6957 0.6956 0.6956 0.5725 0.5725 0.4753
0.3532 0.3532 0.3636 0.3636 0.1388 0.3071 0.2957 0.2834 0.2622 0.2523
0.2439 0.2373 0.2111 0.2017 0.1861 0.1795 0.1637 0.1664 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.23211759
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399179.31565490
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.61846314
PAW double counting = 61749.34233481 -60128.40703544
entropy T*S EENTRO = 0.00068200
eigenvalues EBANDS = -2531.36574785
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.53625693 eV
energy without entropy = -417.53693893 energy(sigma->0) = -417.53648426
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11340
total energy-change (2. order) :-0.6139268E-01 (-0.3588619E-03)
number of electron 674.0000014 magnetization -0.0238345
augmentation part 200.2006322 magnetization -0.0167240
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.071591 electrons x Angstroem
Tr[quadrupol] -14400.419960
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000150 eV
added-field ion interaction -2.791235 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30662E-01 rms(broyden)= 0.30662E-01
rms(prec ) = 0.34002E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5107
24.3657 8.1822 2.5315 2.5315 1.9897 1.9897 2.0476 1.5020 1.5020 1.1179
1.1179 0.9209 0.9209 0.6957 0.6957 0.7433 0.7433 0.6211 0.6211 0.5360
0.3532 0.3532 0.3814 0.3671 0.3293 0.1388 0.2969 0.2969 0.2721 0.2540
0.2540 0.2433 0.2373 0.2111 0.2017 0.1861 0.1795 0.1637 0.1664 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.86079623
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399178.67060060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.56499651
PAW double counting = 61749.22547596 -60128.28690396
entropy T*S EENTRO = 0.00068409
eigenvalues EBANDS = -2531.65068157
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.59764961 eV
energy without entropy = -417.59833371 energy(sigma->0) = -417.59787764
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11692
total energy-change (2. order) :-0.6075626E-01 (-0.3655237E-03)
number of electron 674.0000014 magnetization -0.0661603
augmentation part 200.1925188 magnetization -0.0343668
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.091348 electrons x Angstroem
Tr[quadrupol] -14400.443252
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000244 eV
added-field ion interaction -3.561530 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22102E-01 rms(broyden)= 0.22101E-01
rms(prec ) = 0.25209E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5142
24.4698 8.4188 2.8548 2.7121 2.2148 2.2148 1.7026 1.5873 1.5873 1.1142
1.1142 0.9389 0.9389 0.6957 0.6957 0.7553 0.7553 0.6334 0.6334 0.5336
0.4896 0.3532 0.3532 0.3683 0.3683 0.1388 0.3213 0.2951 0.2951 0.2687
0.2536 0.2512 0.2427 0.2374 0.2111 0.2017 0.1861 0.1795 0.1637 0.1664
0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1350.09040638
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399180.74437562
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.51888567
PAW double counting = 61746.49933792 -60125.52762625
entropy T*S EENTRO = 0.00085280
eigenvalues EBANDS = -2528.85447050
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.65840587 eV
energy without entropy = -417.65925867 energy(sigma->0) = -417.65869014
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10943
total energy-change (2. order) :-0.2980582E-01 (-0.1027577E-03)
number of electron 674.0000014 magnetization -0.0649564
augmentation part 200.1875894 magnetization -0.0251683
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 -0.105797 electrons x Angstroem
Tr[quadrupol] -14400.525474
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000327 eV
added-field ion interaction -4.124864 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17014E-01 rms(broyden)= 0.17014E-01
rms(prec ) = 0.19238E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5281
24.4823 8.9738 3.5906 2.5378 2.3585 2.3585 1.5958 1.5958 1.6158 1.1130
1.1130 0.9957 0.9957 0.6957 0.6957 0.8283 0.8283 0.6604 0.6604 0.5588
0.5588 0.3532 0.3532 0.3798 0.3798 0.3438 0.1388 0.3037 0.2947 0.2947
0.2647 0.2518 0.2518 0.2428 0.2373 0.2111 0.2017 0.1861 0.1795 0.1637
0.1664 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1349.52698951
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399183.53568115
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.49698272
PAW double counting = 61744.63119299 -60123.64190232
entropy T*S EENTRO = 0.00095736
eigenvalues EBANDS = -2525.52533452
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.68821169 eV
energy without entropy = -417.68916905 energy(sigma->0) = -417.68853081
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11259
total energy-change (2. order) :-0.4095537E-01 (-0.9679241E-04)
number of electron 674.0000014 magnetization -0.0232820
augmentation part 200.1839796 magnetization 0.0110063
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.114501 electrons x Angstroem
Tr[quadrupol] -14400.373249
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000384 eV
added-field ion interaction -8.222138 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12096E-01 rms(broyden)= 0.12095E-01
rms(prec ) = 0.13583E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5298
24.4286 9.5640 3.7417 2.6069 2.4456 2.4456 1.6181 1.6181 1.4899 1.1137
1.1137 1.1015 1.1015 0.8611 0.8611 0.6957 0.6957 0.6670 0.6670 0.5699
0.5699 0.4865 0.3532 0.3532 0.3771 0.3655 0.3312 0.1388 0.2979 0.2979
0.2854 0.2629 0.2537 0.2474 0.2425 0.2373 0.2111 0.2017 0.1861 0.1795
0.1637 0.1664 0.1678
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.42965972
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399186.01525254
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.46457054
PAW double counting = 61740.27796446 -60119.25607293
entropy T*S EENTRO = 0.00104926
eigenvalues EBANDS = -2518.98966930
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.72916707 eV
energy without entropy = -417.73021632 energy(sigma->0) = -417.72951682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11098
total energy-change (2. order) :-0.3288377E-01 (-0.5206382E-04)
number of electron 674.0000014 magnetization -0.0227308
augmentation part 200.1813887 magnetization -0.0027481
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 -0.130573 electrons x Angstroem
Tr[quadrupol] -14400.280451
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000499 eV
added-field ion interaction -11.324157 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11061E-01 rms(broyden)= 0.11060E-01
rms(prec ) = 0.14625E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5426
24.4296 10.4607 3.6264 2.8756 2.4851 2.4851 1.7091 1.6473 1.6473 1.1147
1.1147 1.1286 1.1286 0.8836 0.8836 0.6957 0.6957 0.6952 0.6952 0.6240
0.6240 0.5377 0.3532 0.3532 0.4046 0.3630 0.3630 0.1388 0.3187 0.3036
0.2926 0.2767 0.2608 0.2548 0.2373 0.2456 0.2423 0.2111 0.2017 0.1861
0.1795 0.1637 0.1678 0.1664
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.32752477
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399187.59677959
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.43769319
PAW double counting = 61736.88320879 -60115.83351149
entropy T*S EENTRO = 0.00101987
eigenvalues EBANDS = -2514.33979008
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.76205083 eV
energy without entropy = -417.76307070 energy(sigma->0) = -417.76239079
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10774
total energy-change (2. order) :-0.3243691E-01 (-0.3860692E-04)
number of electron 674.0000014 magnetization -0.0502116
augmentation part 200.1802437 magnetization -0.0363162
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.144914 electrons x Angstroem
Tr[quadrupol] -14400.474580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000614 eV
added-field ion interaction -9.108951 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13920E-01 rms(broyden)= 0.13920E-01
rms(prec ) = 0.20047E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5617
24.5381 10.8086 2.6712 2.3908 2.3908 2.1927 1.6125 1.6125 1.2575 1.2575
0.8606 0.8606 0.9096 0.7246 0.7246 0.5163 0.5163 0.5933 0.5517 0.3814
0.3814 0.3737 0.3565 0.3565 0.1406 0.3233 0.1637 0.1665 0.1679 0.1794
0.1863 0.2008 0.2955 0.2829 0.2829 0.2370 0.2578 0.2553 0.2435 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.54261604
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399188.82647744
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40674380
PAW double counting = 61734.38767186 -60113.32495863
entropy T*S EENTRO = 0.00108345
eigenvalues EBANDS = -2515.33975055
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.79448774 eV
energy without entropy = -417.79557119 energy(sigma->0) = -417.79484889
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10394
total energy-change (2. order) :-0.1243763E-01 (-0.2389163E-04)
number of electron 674.0000014 magnetization 0.0170894
augmentation part 200.1794198 magnetization 0.0337951
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.156397 electrons x Angstroem
Tr[quadrupol] -14400.655844
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000716 eV
added-field ion interaction -7.497564 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.96732E-02 rms(broyden)= 0.96729E-02
rms(prec ) = 0.13986E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5666
24.3424 11.5217 2.7226 2.4315 2.4315 2.3178 1.6247 1.6247 1.2335 1.2335
1.2358 0.8867 0.8867 0.8239 0.6803 0.6803 0.4990 0.4990 0.6121 0.5504
0.3535 0.3535 0.3713 0.3713 0.1400 0.3361 0.1637 0.1665 0.1679 0.1795
0.1863 0.2010 0.3068 0.2975 0.2814 0.2806 0.2555 0.2555 0.2370 0.2435
0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.15390139
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399190.75752132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39732240
PAW double counting = 61731.86710409 -60110.79065909
entropy T*S EENTRO = 0.00115361
eigenvalues EBANDS = -2515.03681019
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.80692538 eV
energy without entropy = -417.80807898 energy(sigma->0) = -417.80730991
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10222
total energy-change (2. order) :-0.4397560E-02 (-0.1379670E-04)
number of electron 674.0000014 magnetization 0.0313498
augmentation part 200.1777274 magnetization 0.0316952
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -0.161376 electrons x Angstroem
Tr[quadrupol] -14400.759007
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000762 eV
added-field ion interaction -6.773322 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.48787E-02 rms(broyden)= 0.48779E-02
rms(prec ) = 0.55700E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5517
24.3298 11.6549 2.6810 2.6810 2.3738 2.3738 1.6639 1.6639 1.4248 1.2435
1.2435 0.8832 0.8832 0.7162 0.7162 0.7239 0.5162 0.5162 0.6289 0.5483
0.1250 0.3845 0.3845 0.3154 0.3154 0.3548 0.3548 0.1637 0.1665 0.1679
0.1795 0.1863 0.2009 0.3114 0.2949 0.2861 0.2778 0.2552 0.2552 0.2370
0.2432 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.87809747
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399192.50627426
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39848579
PAW double counting = 61732.04368128 -60110.96413950
entropy T*S EENTRO = 0.00116940
eigenvalues EBANDS = -2514.02092683
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81132294 eV
energy without entropy = -417.81249233 energy(sigma->0) = -417.81171273
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8303
total energy-change (2. order) :-0.7949497E-03 (-0.3949412E-05)
number of electron 674.0000014 magnetization -0.0073501
augmentation part 200.1770456 magnetization -0.0109276
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 -0.165186 electrons x Angstroem
Tr[quadrupol] -14400.782044
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000798 eV
added-field ion interaction -7.426086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.38869E-02 rms(broyden)= 0.38867E-02
rms(prec ) = 0.42200E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5443
24.4177 11.7219 2.8905 2.8905 2.3360 2.3360 1.6205 1.6205 1.4853 1.3020
1.3020 0.8737 0.8737 0.7667 0.7667 0.5874 0.5874 0.6387 0.6387 0.5272
0.4603 0.3603 0.3603 0.1295 0.3930 0.3661 0.3661 0.3223 0.1637 0.1665
0.1679 0.1794 0.1863 0.2009 0.3060 0.2922 0.2866 0.2781 0.2369 0.2555
0.2555 0.2430 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1346.22529657
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399193.75228304
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40044474
PAW double counting = 61732.34893939 -60111.26937227
entropy T*S EENTRO = 0.00117583
eigenvalues EBANDS = -2512.12490283
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81211789 eV
energy without entropy = -417.81329371 energy(sigma->0) = -417.81250983
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7817
total energy-change (2. order) :-0.1038173E-02 (-0.3573562E-05)
number of electron 674.0000014 magnetization -0.0268608
augmentation part 200.1779535 magnetization -0.0232685
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.169375 electrons x Angstroem
Tr[quadrupol] -14400.795777
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000839 eV
added-field ion interaction -8.119739 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26791E-02 rms(broyden)= 0.26788E-02
rms(prec ) = 0.31973E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5455
24.4533 11.8850 3.1722 3.1722 2.2569 2.2569 1.6896 1.5671 1.5671 1.3241
1.3241 0.8349 0.8349 0.8638 0.8638 0.7092 0.7092 0.6448 0.6448 0.5388
0.5388 0.3681 0.3681 0.4238 0.1296 0.3755 0.3590 0.3590 0.1637 0.1665
0.1679 0.1794 0.1863 0.3212 0.2010 0.2948 0.2948 0.2771 0.2771 0.2369
0.2554 0.2554 0.2430 0.2450
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.53160243
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399194.57766996
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39817418
PAW double counting = 61732.11391475 -60111.03473603
entropy T*S EENTRO = 0.00119246
eigenvalues EBANDS = -2510.60421761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81315606 eV
energy without entropy = -417.81434852 energy(sigma->0) = -417.81355354
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7819
total energy-change (2. order) :-0.8191353E-03 (-0.3548256E-05)
number of electron 674.0000014 magnetization -0.0193163
augmentation part 200.1782753 magnetization -0.0120473
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.173728 electrons x Angstroem
Tr[quadrupol] -14400.840759
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000883 eV
added-field ion interaction -8.328446 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25030E-02 rms(broyden)= 0.25027E-02
rms(prec ) = 0.30983E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3305
17.8385 8.5455 2.8063 2.3626 2.0132 2.0132 1.6236 1.6236 1.2199 1.0819
1.0819 0.8873 0.8249 0.8249 0.7368 0.6370 0.6370 0.5340 0.4491 0.4491
0.1042 0.3857 0.3688 0.3486 0.1632 0.1659 0.1675 0.1768 0.1865 0.2036
0.3375 0.3149 0.2949 0.2789 0.2650 0.2650 0.2731 0.2376 0.2471 0.2432
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.32285215
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399195.71384288
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.39829399
PAW double counting = 61732.02519331 -60110.94479358
entropy T*S EENTRO = 0.00120071
eigenvalues EBANDS = -2509.26146262
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81397519 eV
energy without entropy = -417.81517590 energy(sigma->0) = -417.81437543
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6626
total energy-change (2. order) : 0.6769704E-03 (-0.1266849E-05)
number of electron 674.0000014 magnetization -0.0085410
augmentation part 200.1782065 magnetization -0.0023127
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.175018 electrons x Angstroem
Tr[quadrupol] -14400.880399
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000896 eV
added-field ion interaction -8.390258 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15175E-02 rms(broyden)= 0.15171E-02
rms(prec ) = 0.16181E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3710
17.9220 10.3870 3.1845 2.0897 2.0897 2.0836 1.6247 1.6247 1.0960 1.0960
1.2525 1.1683 0.7543 0.7543 0.7578 0.6434 0.6434 0.5875 0.5875 0.5108
0.0966 0.3964 0.3683 0.3509 0.3509 0.3353 0.1632 0.1659 0.1674 0.1757
0.1857 0.2022 0.3011 0.2963 0.2643 0.2643 0.2377 0.2469 0.2433 0.2705
0.2721
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.26102644
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399196.77383838
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40239498
PAW double counting = 61732.21853044 -60111.13740088
entropy T*S EENTRO = 0.00123043
eigenvalues EBANDS = -2508.14382497
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81329822 eV
energy without entropy = -417.81452865 energy(sigma->0) = -417.81370837
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6820
total energy-change (2. order) :-0.5899754E-03 (-0.1118218E-05)
number of electron 674.0000014 magnetization -0.0038035
augmentation part 200.1777108 magnetization -0.0002196
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.176640 electrons x Angstroem
Tr[quadrupol] -14400.887619
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000913 eV
added-field ion interaction -8.468031 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11542E-02 rms(broyden)= 0.11538E-02
rms(prec ) = 0.14958E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3743
18.0262 10.8375 3.3932 2.0848 2.0848 2.0858 1.5970 1.5970 1.3356 1.2487
1.1141 1.1141 0.7746 0.7659 0.7659 0.7033 0.7033 0.6039 0.6039 0.5378
0.0956 0.4062 0.3897 0.3645 0.3408 0.3408 0.3441 0.1632 0.1659 0.1675
0.1767 0.1866 0.2003 0.3035 0.2378 0.2894 0.2437 0.2468 0.2641 0.2720
0.2720 0.2712
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.18323707
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399197.11865832
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40293918
PAW double counting = 61732.43100719 -60111.34940646
entropy T*S EENTRO = 0.00121183
eigenvalues EBANDS = -2507.72280241
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81388820 eV
energy without entropy = -417.81510003 energy(sigma->0) = -417.81429214
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5993
total energy-change (2. order) :-0.2753182E-03 (-0.6734776E-06)
number of electron 674.0000014 magnetization 0.0000251
augmentation part 200.1775902 magnetization 0.0022661
DIPCOR: dipole corrections for dipol
direction 3 min pos 259,
dipolmoment 0.000000 0.000000 -0.177353 electrons x Angstroem
Tr[quadrupol] -14400.898109
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000920 eV
added-field ion interaction -8.502214 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66846E-03 rms(broyden)= 0.66784E-03
rms(prec ) = 0.74884E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3698
18.0740 11.0147 3.5163 2.1237 2.1237 1.9982 1.4880 1.4880 1.6356 1.2197
1.2197 1.2669 0.8290 0.8290 0.7501 0.6892 0.6755 0.6755 0.5697 0.5697
0.0930 0.4801 0.3975 0.1632 0.1659 0.1675 0.1764 0.1864 0.2004 0.3717
0.3614 0.3287 0.3287 0.3325 0.2975 0.2960 0.2378 0.2437 0.2465 0.2644
0.2644 0.2721 0.2713
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1345.14904670
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399197.44967169
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40352246
PAW double counting = 61732.53327911 -60111.45159707
entropy T*S EENTRO = 0.00121380
eigenvalues EBANDS = -2507.35854054
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81416352 eV
energy without entropy = -417.81537731 energy(sigma->0) = -417.81456812
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5222
total energy-change (2. order) :-0.1495361E-03 (-0.4590723E-06)
number of electron 674.0000014 magnetization 0.0000876
augmentation part 200.1774783 magnetization 0.0013189
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.178030 electrons x Angstroem
Tr[quadrupol] -14400.880079
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000927 eV
added-field ion interaction -9.065842 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.41582E-03 rms(broyden)= 0.41488E-03
rms(prec ) = 0.47792E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3616
18.0826 11.1413 3.5644 2.1407 2.1407 1.8917 1.8917 1.5114 1.5114 1.2572
1.1828 1.1828 0.9710 0.8113 0.7162 0.7162 0.7314 0.7314 0.5847 0.5847
0.5809 0.0920 0.3960 0.3431 0.3431 0.3806 0.3629 0.1632 0.1659 0.1674
0.1770 0.1980 0.1860 0.3353 0.3037 0.2950 0.2378 0.2436 0.2464 0.2801
0.2613 0.2669 0.2669 0.2710
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.58541221
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399197.73215669
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40412317
PAW double counting = 61732.59367628 -60111.51191885
entropy T*S EENTRO = 0.00121753
eigenvalues EBANDS = -2506.51325043
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81431305 eV
energy without entropy = -417.81553058 energy(sigma->0) = -417.81471890
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4242
total energy-change (2. order) :-0.1423355E-03 (-0.2315676E-06)
number of electron 674.0000014 magnetization -0.0011611
augmentation part 200.1775194 magnetization -0.0001180
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.178190 electrons x Angstroem
Tr[quadrupol] -14400.882812
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000929 eV
added-field ion interaction -9.074005 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34649E-03 rms(broyden)= 0.34539E-03
rms(prec ) = 0.42358E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1790
12.0857 7.7102 3.2197 2.3736 2.3736 1.9266 1.9266 1.2204 1.2204 0.9284
0.9284 1.0802 0.7887 0.7887 0.6304 0.6304 0.6273 0.6013 0.5801 0.0740
0.4171 0.3863 0.3705 0.3449 0.3449 0.1888 0.1777 0.1634 0.1660 0.1676
0.3327 0.3066 0.2967 0.2340 0.2410 0.2464 0.2558 0.2558 0.2743 0.2743
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.57724732
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399197.84192421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40420452
PAW double counting = 61732.58263485 -60111.50092914
entropy T*S EENTRO = 0.00121738
eigenvalues EBANDS = -2506.39548983
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81445539 eV
energy without entropy = -417.81567277 energy(sigma->0) = -417.81486118
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3997
total energy-change (2. order) :-0.1655086E-03 (-0.1676665E-06)
number of electron 674.0000014 magnetization -0.0013329
augmentation part 200.1776033 magnetization -0.0001787
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 -0.178497 electrons x Angstroem
Tr[quadrupol] -14400.857385
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000932 eV
added-field ion interaction -9.622186 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.31335E-03 rms(broyden)= 0.31213E-03
rms(prec ) = 0.38984E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1865
12.0888 7.7533 3.3024 2.5098 2.4788 2.0053 2.0053 1.5445 0.9291 0.9291
1.2078 1.0492 0.8714 0.8714 0.6515 0.6515 0.6735 0.6182 0.6010 0.0769
0.4839 0.3926 0.1887 0.1766 0.1634 0.1660 0.3683 0.1676 0.3456 0.3456
0.3180 0.3317 0.3025 0.2968 0.2349 0.2412 0.2460 0.2549 0.2549 0.2767
0.2717
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1344.02906278
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399197.91426532
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40410359
PAW double counting = 61732.54683326 -60111.46514774
entropy T*S EENTRO = 0.00121603
eigenvalues EBANDS = -2505.77500720
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81462090 eV
energy without entropy = -417.81583692 energy(sigma->0) = -417.81502624
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4013
total energy-change (2. order) :-0.1171544E-03 (-0.1376905E-06)
number of electron 674.0000014 magnetization -0.0006381
augmentation part 200.1776325 magnetization 0.0002912
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.178739 electrons x Angstroem
Tr[quadrupol] -14400.833729
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000935 eV
added-field ion interaction -10.168499 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.35325E-03 rms(broyden)= 0.35218E-03
rms(prec ) = 0.47408E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2031
12.1402 7.8128 3.6233 3.1298 2.2857 2.0919 2.0919 1.6973 0.9494 0.9494
1.2115 1.0247 0.9145 0.9145 0.7656 0.6785 0.6785 0.6182 0.6015 0.5043
0.0780 0.4407 0.3908 0.3703 0.1886 0.1766 0.1634 0.1660 0.1676 0.3416
0.3416 0.3363 0.3097 0.3028 0.2949 0.2346 0.2767 0.2709 0.2412 0.2458
0.2543 0.2543
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1343.48274692
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399198.04554422
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40419929
PAW double counting = 61732.54784937 -60111.46626551
entropy T*S EENTRO = 0.00121675
eigenvalues EBANDS = -2505.09752438
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81473805 eV
energy without entropy = -417.81595480 energy(sigma->0) = -417.81514364
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3854
total energy-change (2. order) :-0.7548137E-04 (-0.1018102E-06)
number of electron 674.0000014 magnetization -0.0005612
augmentation part 200.1776295 magnetization 0.0000301
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.179057 electrons x Angstroem
Tr[quadrupol] -14400.783254
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000938 eV
added-field ion interaction -11.255097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.26470E-03 rms(broyden)= 0.26327E-03
rms(prec ) = 0.35718E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2155
12.1797 8.1565 4.0301 3.1313 2.2671 2.2671 1.9586 1.7773 1.2601 0.9801
0.9801 1.0707 1.0707 0.8405 0.8405 0.6719 0.6719 0.6317 0.6317 0.5899
0.0776 0.5075 0.1766 0.1634 0.1660 0.1674 0.1879 0.3944 0.3650 0.3561
0.3561 0.3363 0.3139 0.3139 0.3054 0.2945 0.2343 0.2762 0.2711 0.2410
0.2460 0.2541 0.2541
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1342.39614604
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399198.17913339
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40439557
PAW double counting = 61732.57389145 -60111.49246117
entropy T*S EENTRO = 0.00121690
eigenvalues EBANDS = -2503.87745266
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81481353 eV
energy without entropy = -417.81603043 energy(sigma->0) = -417.81521917
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2974
total energy-change (2. order) :-0.3803975E-04 (-0.3644201E-07)
number of electron 674.0000014 magnetization -0.0005617
augmentation part 200.1776001 magnetization -0.0000851
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 -0.179330 electrons x Angstroem
Tr[quadrupol] -14400.731608
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000941 eV
added-field ion interaction -12.342389 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21421E-03 rms(broyden)= 0.21244E-03
rms(prec ) = 0.28937E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2313
12.3094 8.2871 4.4397 3.2149 2.2943 2.2943 1.9411 1.9411 1.3666 0.9739
0.9739 1.2089 0.9852 0.9375 0.8385 0.8385 0.6433 0.6433 0.6295 0.6295
0.5741 0.4972 0.0776 0.3946 0.3649 0.3568 0.3568 0.1874 0.1760 0.1634
0.1660 0.1675 0.3343 0.3096 0.2974 0.2974 0.2929 0.2310 0.2755 0.2709
0.2405 0.2458 0.2540 0.2540
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.30885140
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399198.27161529
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40453423
PAW double counting = 61732.57983893 -60111.49842119
entropy T*S EENTRO = 0.00121575
eigenvalues EBANDS = -2502.69783911
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81485157 eV
energy without entropy = -417.81606732 energy(sigma->0) = -417.81525682
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 3547
total energy-change (2. order) :-0.4420817E-04 (-0.5863203E-07)
number of electron 674.0000014 magnetization -0.0002394
augmentation part 200.1775963 magnetization 0.0001559
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.178532 electrons x Angstroem
Tr[quadrupol] -14401.085354
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000932 eV
added-field ion interaction -5.362683 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.77827E-03 rms(broyden)= 0.77774E-03
rms(prec ) = 0.11370E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1587
11.7278 4.9502 3.8002 2.9836 2.1079 1.9925 1.9925 1.4494 1.4494 0.9294
0.9294 1.1146 0.9523 0.8258 0.8258 0.0180 0.6604 0.6439 0.6229 0.5608
0.5181 0.4636 0.3974 0.3710 0.1797 0.1635 0.1674 0.1658 0.3594 0.3278
0.3201 0.2932 0.2944 0.2363 0.2721 0.2721 0.2634 0.2430 0.2476 0.2553
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1348.28856555
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399198.34560840
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40463782
PAW double counting = 61732.57296450 -60111.49157781
entropy T*S EENTRO = 0.00122125
eigenvalues EBANDS = -2509.60368242
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81489578 eV
energy without entropy = -417.81611704 energy(sigma->0) = -417.81530287
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 2417
total energy-change (2. order) :-0.9283438E-05 (-0.5840867E-08)
number of electron 674.0000014 magnetization -0.0002394
augmentation part 200.1775963 magnetization 0.0001559
DIPCOR: dipole corrections for dipol
direction 3 min pos 247,
dipolmoment 0.000000 0.000000 -0.178494 electrons x Angstroem
Tr[quadrupol] -14401.247939
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000932 eV
added-field ion interaction -2.166170 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1351.48507853
Ewald energy TEWEN = 349264.40795041
-Hartree energ DENC = -399198.35453928
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 337.40466172
PAW double counting = 61732.56336323 -60111.48192655
entropy T*S EENTRO = 0.00122002
eigenvalues EBANDS = -2512.79134646
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -417.81490506 eV
energy without entropy = -417.81612508 energy(sigma->0) = -417.81531174
--------------------------------------------------------------------------------------------------------
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 -73.7958 2 -73.7954 3 -73.7983 4 -73.7884 5 -73.7868
6 -73.7714 7 -73.7891 8 -73.7860 9 -73.7742 10 -73.7866
11 -73.7888 12 -73.7894 13 -73.7732 14 -73.7861 15 -73.7868
16 -73.7644 17 -74.3255 18 -74.3187 19 -74.3334 20 -74.3246
21 -74.3238 22 -74.3249 23 -74.3205 24 -74.2961 25 -74.3223
26 -74.3276 27 -74.3207 28 -74.2986 29 -74.3360 30 -74.3294
31 -74.2935 32 -74.3307 33 -74.3355 34 -74.3263 35 -74.3455
36 -74.3300 37 -74.3236 38 -74.3313 39 -74.3303 40 -74.3235
41 -74.3243 42 -74.3363 43 -74.3308 44 -74.3285 45 -74.3249
46 -74.3330 47 -74.3264 48 -74.3190 49 -73.8818 50 -73.7942
51 -74.1369 52 -73.8027 53 -73.7951 54 -73.8219 55 -73.7941
56 -73.8363 57 -73.7990 58 -73.8011 59 -73.8168 60 -73.8292
61 -73.8316 62 -73.8112 63 -73.8384 64 -73.8302 65 -40.8874
66 -40.4971 67 -39.6281 68 -40.6010 69 -77.5160 70 -77.0116
71 -76.3401 72 -76.6199 73 -94.8487
E-fermi : -0.1498 XC(G=0): -5.1628 alpha+bet : -5.3870
Fermi energy: -0.1498071950
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -23.3803 1.00000
2 -21.9807 1.00000
3 -21.3039 1.00000
4 -20.7609 1.00000
5 -10.5595 1.00000
6 -9.7680 1.00000
7 -9.6429 1.00000
8 -9.4598 1.00000
9 -8.3856 1.00000
10 -7.9433 1.00000
11 -7.9293 1.00000
12 -7.9255 1.00000
13 -7.9247 1.00000
14 -7.9219 1.00000
15 -7.9203 1.00000
16 -7.3127 1.00000
17 -7.2280 1.00000
18 -7.2023 1.00000
19 -7.0207 1.00000
20 -6.9974 1.00000
21 -6.9929 1.00000
22 -6.9232 1.00000
23 -6.8569 1.00000
24 -6.8524 1.00000
25 -6.8512 1.00000
26 -6.8227 1.00000
27 -6.8162 1.00000
28 -6.8158 1.00000
29 -6.8129 1.00000
30 -6.8112 1.00000
31 -6.7166 1.00000
32 -6.5814 1.00000
33 -6.5489 1.00000
34 -6.3967 1.00000
35 -6.3894 1.00000
36 -6.3859 1.00000
37 -6.1054 1.00000
38 -6.0924 1.00000
39 -6.0911 1.00000
40 -6.0906 1.00000
41 -6.0882 1.00000
42 -6.0865 1.00000
43 -6.0845 1.00000
44 -6.0811 1.00000
45 -6.0739 1.00000
46 -6.0720 1.00000
47 -6.0704 1.00000
48 -6.0687 1.00000
49 -6.0672 1.00000
50 -6.0666 1.00000
51 -6.0618 1.00000
52 -5.9698 1.00000
53 -5.9609 1.00000
54 -5.9601 1.00000
55 -5.9431 1.00000
56 -5.9242 1.00000
57 -5.9199 1.00000
58 -5.9146 1.00000
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spin component 2
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337 -0.3066 1.00004
338 -0.3042 1.00006
339 -0.3022 1.00007
340 -0.2827 1.00055
341 -0.2748 1.00116
342 -0.2710 1.00161
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345 -0.0375 -0.00334
346 -0.0340 -0.00254
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349 -0.0064 -0.00019
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380 2.6486 0.00000
381 2.7300 0.00000
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384 3.1447 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
-6.664 0.000 -0.001 -0.011 -0.000 -6.762 0.000 -0.001
0.000 -6.546 -0.000 0.001 -0.011 0.000 -6.647 -0.000
-0.001 -0.000 -6.539 -0.000 0.001 -0.001 -0.000 -6.640
-0.011 0.001 -0.000 -6.548 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.664 -0.000 -0.011 0.001
-6.762 0.000 -0.001 -0.011 -0.000 -6.843 0.000 -0.001
0.000 -6.647 -0.000 0.001 -0.011 0.000 -6.732 -0.000
-0.001 -0.000 -6.640 -0.000 0.001 -0.001 -0.000 -6.726
-0.011 0.001 -0.000 -6.649 0.000 -0.011 0.001 -0.000
-0.000 -0.011 0.001 0.000 -6.762 -0.000 -0.011 0.001
-0.000 -0.000 -0.036 0.000 0.000 -0.000 -0.000 -0.036
-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 -0.002 -0.000
0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.006
0.001 0.000 0.000 -0.002 -0.000 0.001 0.000 0.000
-0.000 -0.001 -0.000 0.000 0.001 -0.000 -0.000 -0.000
0.000 0.000 -0.006 -0.000 -0.000 0.000 0.000 -0.006
0.001 0.000 0.000 -0.001 -0.000 0.001 0.000 0.000
pseudopotential strength for first ion, spin component: 2
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------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.62474
E6 (eV) : -19.8790
E8 (eV) : -17.7457
% E8 : 47.17
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65218 1353.65218 1353.65218
Ewald 384894.52790384187.84322************ -185.92812 255.68354 119.38461
Hartree395135.06299394565.61768************ -70.61578 190.11623 164.68642
E(xc) -2990.36558 -2991.05761 -3010.20736 -0.46175 0.20387 -0.28206
Local ************************798136.16853 232.06369 -439.62495 -290.82861
n-local 308.33538 308.75838 244.39845 -0.46015 0.24288 -0.73545
augment 3335.85498 3337.34396 3450.49569 1.18327 -0.77894 0.39709
Kinetic 9850.92157 9857.03182 10172.17370 22.95815 -4.90469 8.52710
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.59415 -39.53571 -26.56087 -0.00016 -0.02042 -0.03296
-------------------------------------------------------------------------------------
Total -66.48567 -66.60322 -0.58915 -1.26086 0.91750 1.11614
in kB -34.44337 -34.50426 -0.30521 -0.65320 0.47532 0.57823
external pressure = -23.08 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899990 0.000000000 0.000000000 0.090196538 -0.052074996 0.000000000
5.543450000 9.601537050 0.000000000 0.000000000 0.104149991 0.000000000
0.000000000 0.000000000 29.052410010 0.000000000 0.000000000 0.034420552
length of vectors
11.086899990 11.086900001 29.052410010 0.104149991 0.104149991 0.034420552
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
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-.991E+01 -.206E+02 -.263E+04 0.987E+01 0.206E+02 0.262E+04 0.367E-01 0.313E-02 0.981E+00 0.388E-03 0.191E-03 0.132E-01
-.500E+02 0.873E+02 -.285E+03 0.539E+02 -.934E+02 0.285E+03 -.408E+01 0.670E+01 0.273E+00 -.593E-04 0.416E-04 -.116E-02
-.501E+02 -.649E+02 -.261E+03 0.534E+02 0.693E+02 0.258E+03 -.377E+01 -.526E+01 0.323E+01 -.546E-04 -.523E-04 -.109E-02
-.319E+02 -.278E+00 -.317E+03 0.384E+02 0.652E+00 0.318E+03 -.661E+01 -.456E+00 -.176E+01 -.154E-03 -.135E-04 -.113E-02
0.551E+02 -.779E+02 -.327E+03 -.590E+02 0.854E+02 0.328E+03 0.373E+01 -.728E+01 -.173E+01 0.551E-04 -.149E-03 -.113E-02
-.528E+01 0.233E+02 -.172E+04 -.266E+02 -.167E+02 0.174E+04 0.328E+02 -.646E+01 -.168E+02 -.212E-03 -.792E-04 -.721E-02
0.144E+03 0.650E+02 -.187E+04 -.160E+03 -.103E+03 0.186E+04 0.158E+02 0.376E+02 0.562E+01 -.971E-04 0.121E-03 -.671E-02
-.308E+03 0.220E+02 -.140E+04 0.354E+03 -.210E+02 0.139E+04 -.463E+02 -.139E+01 0.144E+02 -.315E-04 -.921E-04 -.726E-02
0.138E+03 -.252E+03 -.139E+04 -.161E+03 0.298E+03 0.140E+04 0.216E+02 -.451E+02 -.999E+01 -.125E-03 -.152E-04 -.728E-02
0.906E+02 0.212E+03 -.145E+04 -.936E+02 -.217E+03 0.145E+04 0.463E+01 0.519E+01 -.229E+01 -.167E-03 -.314E-04 -.728E-02
-----------------------------------------------------------------------------------------------
-.177E+02 0.163E+02 0.884E+01 -.171E-12 0.568E-13 -.273E-11 0.177E+02 -.163E+02 -.106E+02 -.860E-03 -.224E-03 0.175E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.08661 6.40215 29.02933 -0.003314 0.004330 0.061866
9.70143 8.80123 29.02909 -0.000486 -0.002723 0.057053
8.31633 6.40213 29.02963 0.003589 0.006630 0.060993
6.92959 8.80215 29.02577 -0.003479 0.004250 0.045894
12.47207 4.00044 29.03013 0.010694 0.003797 0.087460
11.08488 1.59977 29.02554 0.016738 0.014842 0.062071
9.70132 4.00066 29.02599 0.002367 -0.004223 0.052217
2.77107 1.60050 29.02980 0.004454 0.012263 0.078803
15.24473 8.80432 29.02650 -0.001342 -0.012046 0.059791
13.85863 6.40316 29.03014 -0.001351 -0.012567 0.089451
12.47339 8.80225 29.02623 0.002522 0.002614 0.057973
5.54413 6.40289 29.03040 -0.002721 -0.005841 0.080907
8.31773 1.59972 29.02574 -0.011292 0.009564 0.058818
6.93109 4.00080 29.03024 -0.010263 0.004515 0.076036
5.54505 1.59985 29.03009 -0.012496 0.008164 0.084031
4.15780 4.00119 29.02755 -0.006680 0.000715 0.089150
12.47274 7.19830 2.28115 0.013902 0.006430 -0.172128
11.08926 4.80172 2.28026 0.001705 -0.018915 -0.175589
9.70189 7.20030 2.28679 0.004364 0.000274 -0.176991
2.77756 4.79590 2.29473 -0.031631 0.027764 -0.206998
11.08534 9.60101 2.28051 0.012410 0.000789 -0.173114
4.15569 2.40578 2.29242 0.017216 -0.044938 -0.201100
2.77448 0.00036 2.27911 -0.006868 0.002055 -0.175700
1.39656 2.40546 2.28764 -0.029656 -0.018668 -0.193573
8.31641 4.80241 2.27931 -0.006256 -0.024949 -0.171376
6.93140 7.20087 2.28011 -0.013866 -0.003565 -0.160268
5.53787 4.79709 2.28995 0.045846 0.017864 -0.204629
4.15786 7.19212 2.28388 0.002763 0.025454 -0.180593
9.70412 2.39740 2.28015 -0.002926 0.029503 -0.165160
8.31747 0.00131 2.28025 -0.017428 -0.016359 -0.176231
6.92231 2.40332 2.28303 0.022529 -0.006864 -0.184618
11.08747 0.00177 2.27873 0.024084 -0.013916 -0.178870
5.53508 3.19860 4.53918 0.020195 -0.008380 0.123229
4.16057 5.58874 4.54589 0.007712 0.025392 0.128721
2.78509 3.20190 4.55326 -0.018971 -0.017861 0.129261
12.47410 5.59656 4.52878 -0.014373 0.006942 0.103312
6.93589 0.79709 4.52211 0.005899 -0.003603 0.069117
11.09249 7.99699 4.52546 0.002584 0.003046 0.076249
4.15960 0.79204 4.52634 -0.002120 -0.016404 0.094955
13.86459 7.99726 4.52125 0.002136 0.006603 0.063850
9.70324 5.59237 4.52883 -0.005042 -0.004506 0.082517
8.32140 3.18951 4.51645 -0.006379 0.003804 0.061598
6.93397 5.59917 4.52306 0.017543 0.009490 0.082251
11.09215 3.19305 4.52209 -0.008657 -0.001338 0.075169
8.31531 7.99669 4.52694 -0.006943 -0.002245 0.075711
1.38616 0.79777 4.52101 -0.002038 -0.009930 0.071927
5.54219 7.99986 4.51921 0.003005 0.002836 0.056496
9.70429 0.79514 4.53168 0.001796 -0.003209 0.060684
6.95700 3.98711 6.78287 -0.002445 -0.023490 -0.062269
5.55638 1.56694 6.81243 0.001218 -0.013496 0.020396
4.16129 3.98092 6.86924 -0.041356 0.012042 0.089639
8.32352 1.58537 6.83182 -0.003337 -0.011536 0.026050
5.55893 6.40621 6.81183 -0.017519 0.020012 0.018492
15.24924 8.79184 6.82402 -0.001313 -0.003307 0.023435
13.85264 6.40337 6.81813 0.001107 0.005681 0.024936
12.47892 8.78773 6.82100 -0.000094 0.003486 0.023782
2.76773 1.56814 6.81465 -0.002936 -0.001652 0.028747
12.45711 3.99065 6.81789 -0.007966 -0.001018 0.023191
11.08904 1.58703 6.82409 0.001638 0.002218 0.028075
9.70828 3.98840 6.82621 0.018171 0.002559 0.027191
9.70528 8.78255 6.82223 -0.003539 0.000067 0.019216
8.32321 6.39022 6.83694 0.006384 0.010752 0.036991
6.93361 8.78797 6.82026 -0.000724 -0.000406 0.020540
11.08737 6.39069 6.82475 -0.001000 -0.001295 0.018478
7.23269 3.37248 9.60605 -0.217122 0.623672 -0.207481
7.24647 4.92838 9.19006 -0.463145 -0.815185 0.338178
5.16696 4.14106 9.38151 -0.120831 -0.080921 -0.248598
3.78030 4.90289 9.32654 -0.185568 0.138922 0.010065
6.70077 4.20979 9.65039 0.858702 0.139089 -0.233604
4.19292 4.04433 9.12205 -0.099214 -0.078071 0.025883
8.46977 4.51750 11.75685 -0.653684 -0.443902 0.509177
6.47060 5.74462 12.46214 -0.710216 0.499088 0.228009
7.06754 4.46648 12.19057 1.625313 0.029809 -0.349140
-----------------------------------------------------------------------------------
total drift: -0.000015 0.000355 0.008867
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -455.4396493521 eV
energy without entropy= -455.4408693705 energy(sigma->0) = -455.44005602
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.375 0.213 7.202 7.790
2 0.375 0.213 7.202 7.790
3 0.375 0.213 7.202 7.790
4 0.375 0.212 7.203 7.790
5 0.374 0.212 7.202 7.789
6 0.375 0.212 7.204 7.791
7 0.374 0.213 7.202 7.790
8 0.374 0.212 7.202 7.789
9 0.375 0.212 7.204 7.791
10 0.374 0.212 7.202 7.789
11 0.375 0.212 7.203 7.790
12 0.374 0.212 7.202 7.789
13 0.375 0.212 7.204 7.791
14 0.375 0.212 7.202 7.789
15 0.374 0.212 7.202 7.789
16 0.375 0.211 7.203 7.789
17 0.366 0.273 7.197 7.836
18 0.366 0.273 7.198 7.837
19 0.366 0.274 7.197 7.837
20 0.366 0.274 7.197 7.837
21 0.366 0.273 7.197 7.836
22 0.366 0.274 7.198 7.838
23 0.366 0.273 7.198 7.837
24 0.365 0.273 7.201 7.839
25 0.366 0.273 7.198 7.836
26 0.366 0.274 7.197 7.837
27 0.366 0.274 7.198 7.837
28 0.365 0.273 7.201 7.838
29 0.366 0.273 7.195 7.835
30 0.365 0.273 7.196 7.834
31 0.365 0.272 7.201 7.838
32 0.366 0.273 7.196 7.835
33 0.367 0.277 7.197 7.841
34 0.366 0.276 7.198 7.840
35 0.367 0.277 7.195 7.839
36 0.366 0.275 7.199 7.840
37 0.366 0.274 7.199 7.840
38 0.366 0.274 7.198 7.839
39 0.366 0.275 7.199 7.840
40 0.366 0.275 7.200 7.841
41 0.366 0.273 7.199 7.838
42 0.367 0.276 7.198 7.841
43 0.367 0.275 7.199 7.841
44 0.366 0.275 7.199 7.840
45 0.366 0.274 7.199 7.839
46 0.366 0.275 7.198 7.840
47 0.367 0.275 7.199 7.841
48 0.366 0.275 7.200 7.841
49 0.376 0.224 7.215 7.814
50 0.375 0.214 7.211 7.800
51 0.356 0.239 7.167 7.763
52 0.376 0.216 7.204 7.797
53 0.376 0.215 7.213 7.804
54 0.376 0.216 7.201 7.793
55 0.376 0.215 7.210 7.802
56 0.377 0.217 7.200 7.794
57 0.374 0.213 7.209 7.796
58 0.375 0.214 7.209 7.797
59 0.376 0.215 7.202 7.793
60 0.376 0.218 7.202 7.796
61 0.377 0.216 7.200 7.793
62 0.377 0.218 7.204 7.799
63 0.376 0.217 7.200 7.793
64 0.377 0.216 7.200 7.793
65 1.139 0.595 0.336 2.071
66 1.107 0.585 0.319 2.011
67 1.135 0.753 0.338 2.226
68 1.176 0.630 0.353 2.160
69 0.147 0.641 0.000 0.788
70 0.147 0.639 0.000 0.787
71 0.155 0.622 0.000 0.777
72 0.155 0.625 0.000 0.780
73 0.521 0.698 0.109 1.328
--------------------------------------------------
tot 29.38 21.44 462.29 513.11
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): 5545.537
User time (sec): 4396.546
System time (sec): 1148.991
Elapsed time (sec): 5547.171
Maximum memory used (kb): 216356.
Average memory used (kb): N/A
Minor page faults: 162690
Major page faults: 0
Voluntary context switches: 3023